Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
42.03375,43
43.0188,6
44.04987,1000
44.08502,16
44.1429,5
44.15382,11
44.19627,24
44.22968,6
45.03464,142
55.04256,10
56.04975,12
57.058,9
57.9335,13
68.95206,10
70.06603,36
72.04468,45
72.0816,702
72.11464,12
72.12689,6
72.17117,7
72.18885,5
72.23329,6
75.98844,36
76.26291,11
76.48788,40
81.9362,24
89.94136,8
90.05483,19

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
41.03863,21
41.32432,11
42.0338,92
43.01728,58
44.05,1000
44.0763,22
45.00281,7
45.03403,100
45.04789,7
45.24164,6
46.06588,26
55.93301,23
56.05023,13
57.05885,22
66.49086,31
68.95214,19
70.06523,22
71.48766,17
72.08123,224
72.26859,7
72.93847,48
76.48788,49
81.93886,34

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.03344,49
42.3628,7
43.01737,68
44.04962,1000
44.07593,13
44.10597,14
44.9975,402
45.02454,8
45.0344,79
54.93675,26
55.93452,132
56.93507,16
57.93586,157
57.9517,14
72.08297,20

Name: PROPIONYLGLYCINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WOMAZEJKVZLLFE-UHFFFAOYSA-N
SMILES: CCC(=O)NCC(=O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
44.04947,6
48.04439,11
57.03407,1000
57.06359,33
76.04001,920
76.08627,26
76.09623,8
76.41457,6
86.06052,12
114.05501,13
132.06575,11

Name: PROPIONYLGLYCINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WOMAZEJKVZLLFE-UHFFFAOYSA-N
SMILES: CCC(=O)NCC(=O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
43.01768,33
44.04924,20
57.03442,1000
57.07422,24
57.49773,6
76.03953,233
76.26304,5

Name: PROPIONYLGLYCINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WOMAZEJKVZLLFE-UHFFFAOYSA-N
SMILES: CCC(=O)NCC(=O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
42.01074,287
57.03419,1000
72.93839,250

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
109.06684,557
151.02557,666
169.05068,1000

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
57.93673,1000

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
61.01083,7
63.99839,26
79.02179,1000
111.02012,11
139.01441,18
157.02508,14

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
46.99529,10
61.01111,54
62.01894,21
62.99067,9
63.99835,162
68.01351,22
79.02181,1000
111.01921,12

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
44.97952,8
45.98756,25
46.99531,217
48.97441,34
61.01115,94
62.01888,60
62.99045,40
63.99826,1000
68.01353,23
69.9925,10
79.02203,225

Name: HEXANOYLGLYCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
43.04556,328
43.07104,13
71.07556,804
71.10762,35
76.02899,1000
76.06259,41
76.07546,42
99.06919,567
99.10678,22

Name: HEXANOYLGLYCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.0299,22
43.0455,1000
43.07987,43
48.03555,13
55.04452,13
71.0755,319
71.1075,12
76.02885,187
99.06972,41

Name: HEXANOYLGLYCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
39.01445,11
41.03015,277
41.05451,8
43.04544,1000
43.07084,42
43.08032,39
44.04842,6
55.04514,31
57.02452,5
76.02787,7

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
38.96161,166
39.17892,10
40.02632,10
60.05483,538
60.08267,9
60.09181,6
70.06431,602
70.09317,10
70.18391,19
70.79794,9
72.07981,33
88.07554,49
97.07495,17
111.05204,36
112.05303,17
112.08722,29
114.10118,26
115.08549,34
116.06954,311
116.79613,5
124.96533,39
130.09625,178
130.38492,8
133.01397,16
133.80667,6
134.00055,15
141.06613,32
157.10771,35
158.09322,87
158.74793,6
175.08128,13
175.11748,1000

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
38.9624,12
39.71765,14
43.02718,18
43.05323,29
56.96361,22
57.24123,5
60.05458,202
68.04798,25
70.06425,1000
70.09602,11
70.27833,9
70.38045,9
71.04816,63
72.07925,52
85.07474,15
88.07638,14
96.95899,8
98.05987,15
99.04109,12
103.94188,8
112.08716,12
114.10055,8
115.08691,16
116.06982,75
116.51093,6
120.95246,22
124.08678,11
130.09852,36
130.97522,9
158.08829,13
162.92963,8
175.11577,16

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
43.02779,45
43.05379,32
43.98271,27
44.01264,8
44.04937,34
44.99082,5
45.03327,42
53.03661,23
54.98482,22
55.93425,10
56.93988,41
56.96595,11
60.05476,53
60.45012,6
70.06447,1000
70.10821,10
70.36002,7
71.0491,26
71.95105,22
72.07954,28
84.95886,22
134.90155,25

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
77.0421,40
105.03749,1000

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
51.02626,12
77.04195,416
77.07529,17
95.05256,5
105.03737,1000

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
51.02571,110
77.04224,1000
95.05182,8
105.03895,39

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.01903,5
43.08193,6
44.04953,1000
44.07567,15
44.08528,14
45.03475,18
56.04998,21
58.06581,57
62.98169,9
71.92937,6
72.05334,8
86.05992,7
104.03458,6
104.07077,87

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
33.03245,6
43.04098,10
44.04963,1000
44.07554,21
44.09197,6
45.05713,10
56.05012,27
58.06622,30
58.99566,7
61.02856,17
62.98268,5

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
42.03421,164
42.05908,5
43.02837,36
44.04979,1000
44.07381,17
45.03393,48
48.99028,26
53.93999,10

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
43.01686,42
46.02758,69
55.93342,14
56.01193,15
60.04282,7
60.08084,14
61.00908,8
70.00797,8
70.02858,169
70.29885,5
71.92747,17
72.93724,5
73.94378,22
74.02329,1000
74.0576,22
74.07785,5
74.28294,6
77.96812,7
84.95756,9
86.09387,7
88.02009,104
88.03948,282
88.17982,6
92.90387,14
115.93636,9
116.03286,62
116.92908,17
134.0272,8
134.04254,15

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
41.03577,5
42.03278,54
43.0173,380
43.04282,10
44.04972,36
44.99094,33
45.97984,42
46.02764,381
46.0533,7
55.93405,41
56.01229,43
57.03356,8
60.07851,32
61.20308,7
62.9882,19
64.9256,12
70.02771,277
70.06538,13
70.11828,7
70.28491,6
71.92647,28
74.02306,1000
74.06846,6
74.09536,6
74.1133,5
74.14711,13
74.68623,9
74.92912,12
74.93815,7
82.94236,7
86.09784,12
88.0204,125
88.03778,86
88.92958,6
89.9409,15
92.89857,41
92.94732,16
92.9833,9
116.9734,27

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.03212,313
43.01748,1000
43.04282,19
43.05312,11
43.0863,75
43.16604,63
44.04733,218
44.99652,347
45.01872,18
46.02728,864
46.36595,38
54.10168,72
55.04109,135
55.05377,15
55.93414,189
56.94176,23
57.26735,73
57.93381,155
58.96833,224
61.00809,241
62.89217,58
63.14043,65
68.95059,29
70.02811,57
73.17707,74
75.0616,73
78.98309,231
92.89966,580
92.93388,20

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
44.19634,21
63.95089,42
67.0543,129
67.06678,63
67.93764,49
85.0637,52
89.26771,40
91.05271,146
95.04869,219
95.0614,42
102.21767,54
107.3739,253
111.07918,72
113.06414,185
115.02473,305
119.08648,400
123.0789,552
124.00864,493
125.06188,262
127.9855,132
131.00965,121
133.02645,249
134.9086,52
137.09672,1000
137.13399,117
137.33695,18
139.07743,276
147.00589,682
147.06042,30
149.01792,536
153.09272,300
155.10827,389
155.13227,51
155.8588,153
157.98434,48
161.02202,550
161.1008,249
165.01868,162
166.97472,173
167.01584,188
178.91729,400
179.02958,246
179.07081,297
179.10733,563
183.86673,40
196.05587,123
196.99642,105
197.04437,411
197.08128,284

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
41.03936,461
43.01961,519
43.03988,36
43.21775,160
44.10478,84
51.9414,307
56.96522,675
59.3705,122
59.94275,200
67.05705,148
68.7474,214
68.94529,644
68.98402,28
71.05079,370
71.06779,41
71.95078,256
79.05316,1000
81.03377,619
85.02667,404
95.08601,420
95.11504,26
95.28852,50
97.00034,748
97.02621,64
97.06999,43
102.99866,655
103.04843,39
105.0725,383
107.08675,359
109.06648,175
109.99875,242
110.0119,77
111.04342,582
116.99349,380
132.90957,19
134.913,671
142.64848,39
147.01443,339
151.84339,25
152.08033,425
153.53872,53
155.08129,693
167.04182,282
167.60391,36
180.92785,663
180.97872,34
191.39868,33

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.03949,446
41.05931,31
42.03357,28
43.01795,1000
43.05505,280
43.07906,12
44.05855,168
55.01989,143
55.0562,443
55.93602,329
56.05821,445
56.07354,56
56.09175,14
56.24819,37
56.94336,190
56.96673,272
60.00209,128
67.93703,327
67.95469,44
69.03314,101
70.06618,64
71.04831,48
71.46481,70
75.00322,178
77.03991,386
84.959,314
84.98392,9
91.02616,46
91.14223,23
97.85593,42
112.94449,196
121.00358,149
130.95852,96

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03866,16
56.04991,51
84.04471,1000
85.02891,21
102.05582,247
102.0943,5
130.05047,187
131.03381,6
148.06074,41

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03866,81
56.04997,235
56.07826,6
84.04474,1000
85.02864,22
102.05536,38
130.04983,8

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.02172,7
41.03866,160
43.01826,8
43.04187,11
44.99667,7
55.01726,11
56.05008,1000
56.0782,26
57.03357,17
60.98708,7
67.0185,7
71.01412,6
74.02467,17
84.04467,224
85.0287,11

Name: ALLO-ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
43.01894,1000
43.04474,11
43.05393,13
43.21829,9
43.65125,8
44.05128,28
55.05519,134
55.24712,7
55.93462,33
56.94338,15
57.05677,15
67.93809,23
68.05844,6
69.07201,60
72.08191,443
72.11301,10
72.48835,19
72.63634,8
77.039,26
86.0972,93
104.05182,221
114.05606,82
115.07721,310
115.10789,5
115.68708,9
121.0313,18
132.04684,900
132.10697,7

Name: ALLO-ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
32.829,25
43.01892,1000
43.05546,74
43.09726,7
43.18036,6
43.25708,7
44.051,71
44.09756,7
51.02514,83
55.05568,251
55.24454,9
55.93641,47
57.05836,59
60.0451,43
60.23359,8
62.92961,24
72.08213,387
72.11607,8
77.04037,314
77.16832,11
77.32656,5
78.0329,49
86.09863,38
89.0249,56
104.00758,41
104.05116,427
104.14901,6
104.52526,13
104.60807,9
105.43101,6
130.04364,28
132.04467,45
132.06698,40

Name: ALLO-ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
41.03976,36
43.01882,1000
43.04421,14
43.1543,13
43.17257,15
43.20365,10
43.23652,11
51.02389,427
51.05043,7
51.05903,19
51.22437,24
51.26887,11
51.37444,8
55.05573,117
55.93562,105
62.01856,48
63.0237,60
67.93646,53
67.95242,6
68.04984,11
72.06376,14
74.15452,10
77.04,212
77.11588,13
78.03401,22
79.04404,17
88.02385,25
104.05296,28

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
43.02884,113
48.04362,53
55.02918,212
55.39405,5
58.06465,8
59.01166,18
72.05565,610
72.10154,7
72.17927,5
72.22967,7
72.39777,10
72.71736,6
73.03926,338
73.07265,7
75.98826,10
76.00434,11
76.03916,1000
76.07164,25
76.08597,33
76.09514,11
76.177,5
76.46841,6
77.02545,7
100.04959,15
101.03394,508
101.07455,6
101.20017,7
101.7662,7
118.06131,770

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
30.03141,30
43.02861,619
43.06371,12
43.13215,8
43.17323,7
43.28518,5
44.0361,11
55.029,506
55.05698,7
55.07519,5
58.06519,47
58.31905,9
59.0118,13
59.07293,44
72.05554,1000
72.0879,23
72.10862,5
72.12005,8
73.03879,220
73.06323,143
73.08019,15
76.03923,314
76.08377,7
100.05321,8
101.03351,20
101.27404,7
118.05815,5

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
43.0285,1000
43.05286,21
43.06367,21
43.11846,10
44.03655,557
44.06137,15
55.02875,252
58.06486,35
72.0555,69

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
65.94618,7
74.02447,48
81.10411,5
84.96252,29
94.0003,80
100.93283,25
118.0654,32
122.91358,67
130.06038,8
131.04936,26
131.07485,9
132.07996,161
132.99661,41
134.06511,17
134.39501,7
137.96343,15
144.0787,97
145.07462,66
146.06076,321
146.33327,16
146.36023,12
152.97463,61
154.97485,46
159.05073,17
159.0914,158
160.08835,8
160.99103,49
162.05575,6
163.97526,26
170.05701,30
172.99111,42
173.00309,21
176.07402,7
188.071,1000
188.12774,10
188.14672,7
188.3266,11
188.37566,12
188.52107,12
188.55693,7
188.74306,9
190.00625,7
204.99603,34
205.04267,40
205.09734,190

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
31.92442,9
39.96139,20
53.56652,6
55.01817,114
56.96363,164
65.03717,52
72.04417,74
73.02894,9
74.02647,18
84.95914,107
85.96252,40
95.04689,10
98.97182,41
100.95664,59
100.97638,5
109.06692,39
110.39022,10
117.59772,8
118.06509,369
118.10768,35
118.2694,9
118.47944,18
119.46654,12
121.02672,24
124.96501,16
130.06561,18
131.90636,45
132.07943,205
132.34723,17
132.99577,40
134.11486,46
134.82638,8
138.89735,52
142.06293,51
143.05991,59
143.07128,96
144.07983,211
144.16992,16
145.07423,98
145.42299,8
146.05973,1000
146.12487,6
146.25217,9
146.58311,9
154.97144,41
158.95366,32
159.08996,53
170.06158,111
172.98925,36
173.03984,61
175.09366,18
186.93775,33
187.005,52
187.08208,88
188.07105,20
189.40719,6
205.06292,29

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
55.93247,174
55.94748,17
56.96346,136
62.98902,42
63.02182,54
65.03797,89
72.93647,183
74.02224,112
74.03593,38
77.03854,343
77.06815,11
81.96045,29
84.96112,218
90.69023,33
91.0536,1000
91.08022,31
91.15295,13
104.31372,52
105.03203,103
106.0605,162
106.95636,12
107.73759,18
110.97516,260
111.02271,6
115.05307,706
115.09794,6
116.04663,28
116.06189,307
116.2563,26
117.05638,584
117.06881,342
117.10839,11
117.15726,15
117.18745,7
118.06481,825
118.11456,24
118.46598,32
118.98503,80
128.04992,51
130.0795,11
131.06852,117
132.07769,333
142.06576,155
142.10401,11
143.07307,688
143.45657,89
145.07684,152
150.95539,60
158.07746,34
159.09004,103
159.11601,12
166.06793,31
166.99564,63

Name: MANNITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
41.03811,12
43.01772,40
43.05358,17
45.03321,58
53.03905,7
55.01858,25
55.05432,77
56.94249,15
57.03353,186
59.04919,22
61.02844,260
65.03852,14
67.05493,12
69.03335,1000
71.01249,15
71.04942,56
73.02828,63
73.06494,5
75.04332,6
81.03341,37
83.04951,329
83.08408,6
85.0283,275
87.04418,178
89.06001,7
91.03886,29
97.96882,143
99.04432,211
100.93171,11
101.05854,7
103.03976,63
111.04417,167
117.05535,23
129.05456,185
141.9577,34
147.06507,155
165.0752,13

Name: MANNITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
31.01686,6
41.03845,39
43.01761,94
43.05445,41
45.03356,109
53.03836,50
55.01799,39
55.0543,183
56.94217,46
57.03344,327
57.06198,6
59.04912,32
61.02826,254
65.03881,12
67.05468,9
69.03331,1000
71.01282,12
71.04904,74
73.02874,65
81.03336,35
83.04919,158
85.02841,177
87.0443,53
96.93942,5
97.96884,92
99.04393,51
100.93195,15
100.95652,6
103.03822,16
111.04401,44
117.05452,5
129.05472,11

Name: MANNITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
39.02265,210
41.03865,572
41.06312,14
42.00958,8
43.01764,811
43.05331,96
43.06636,6
43.24885,10
44.0251,20
44.99614,14
45.03334,383
45.05896,8
52.94795,31
53.03836,197
55.0177,177
55.05417,316
55.08303,6
55.93503,17
55.94499,6
56.94216,382
56.96414,19
56.98974,9
57.03319,343
57.06353,5
57.24956,6
59.04873,42
61.02827,178
61.05736,6
66.98479,11
67.9348,8
69.03341,1000
69.0646,11
69.07823,12
69.21565,6
69.43457,5
70.06642,12
70.95976,6
71.04798,17
72.93748,39
73.02976,35
81.03209,9
83.04916,40
84.94923,18
85.02891,95
87.04509,28
96.93846,5
97.96825,15
99.04466,6
130.89895,12

Name: MELIBIOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
45.03342,7
61.02836,45
73.0281,27
85.02834,295
87.04416,6
90.97578,6
91.03918,269
97.02857,48
99.04432,8
103.03929,39
109.02975,9
112.05122,9
115.0391,18
127.03878,138
145.04965,522
163.06019,1000
163.10908,11
163.1298,8
164.06228,7
176.97792,7
181.0697,5
274.97428,6
283.00636,10
324.83233,5
325.11142,12
342.77924,5

Name: MELIBIOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
43.28435,8
45.03372,95
55.01855,13
57.03423,55
61.02849,262
61.2557,5
69.03278,119
71.04807,33
73.02861,205
81.03205,29
85.02822,792
85.06497,12
85.13332,9
85.42507,9
85.64682,5
85.66611,6
87.04435,53
91.0391,1000
91.07661,12
91.26716,11
91.43366,8
91.50963,8
91.65266,6
93.97585,24
97.02874,190
99.04343,50
103.04008,26
115.03871,36
127.03843,346
127.08156,8
127.87298,16
145.00632,12
145.04889,520
145.09675,9
146.05141,6
163.06046,217
163.12545,7
164.0592,19
181.04753,41
186.71057,14
189.59398,9
207.92997,16
221.11004,8
224.92007,26
225.45086,8
234.83491,37
243.94546,9
252.99934,13
256.90007,14
264.80098,17
265.87293,8
278.86187,23
283.10455,7
283.87097,5
296.81899,11
306.83389,7
325.18414,10

Name: MELIBIOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
43.01841,85
45.03313,133
51.9393,158
57.03402,240
57.06118,15
59.04862,47
61.02829,1000
61.52805,6
63.45066,14
68.66299,10
69.03247,279
69.0491,33
71.0121,24
73.02851,323
73.04688,16
80.22688,27
80.45107,28
81.03478,160
84.95796,76
85.02897,972
85.06308,11
85.1459,14
85.68219,11
91.03847,41
97.02834,138
102.45551,18
109.02911,76
114.71443,24
115.03098,16
115.71305,5
127.0398,88
127.08156,5
153.16877,31
153.36171,28
154.49,14
163.85854,29
177.48329,14
190.84544,133
190.95042,25
191.62083,7
193.8334,18
198.84912,62
198.87681,8
199.85583,39
199.95102,54
206.83662,43
216.87863,14
233.82813,31
234.89176,20
235.83531,30
261.88,32
262.84639,51
289.15259,14
304.23407,16

Name: XYLITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
41.03872,29
43.01814,127
43.05427,128
45.03375,166
53.03895,56
55.01775,62
57.03382,980
59.05,26
61.02865,170
69.03373,1000
71.01309,303
71.04986,148
73.02885,249
75.04444,17
81.03365,34
87.04475,67
91.03936,13
99.04475,316
112.00701,7
117.05509,123
135.06618,63
153.07582,9

Name: XYLITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02288,7
41.03883,211
43.01794,397
43.05422,204
45.03375,235
45.05924,5
53.03871,143
55.01797,78
57.03386,781
59.04942,21
61.0286,275
69.03372,1000
71.01319,126
71.04971,87
73.02888,135
75.04538,15
81.03375,34
87.04463,27
99.0442,39

Name: XYLITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
39.02294,162
41.03886,553
41.06306,9
41.07869,6
43.01784,1000
43.04329,21
43.05385,88
43.21024,7
43.98342,10
44.02531,22
45.03376,321
45.05942,7
47.01218,15
51.9395,5
53.03875,239
53.93743,7
54.94684,16
55.01794,67
55.94457,8
56.94192,24
56.96454,36
57.03363,282
57.28076,5
59.0685,27
60.98642,10
61.02842,118
62.98199,6
65.94117,14
66.93868,5
69.03356,584
69.06609,13
69.07847,8
71.01311,30
71.04811,14
71.93979,10
72.93739,24
73.02746,10
76.97112,11
77.039,12
78.99646,6
80.97398,6
81.03297,22
82.98053,6
99.04669,23
132.90127,5

Name: MYO-INOSITOL
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
41.03877,8
53.03943,55
55.05363,7
57.03355,46
61.02808,10
69.03433,177
69.06988,8
71.01353,8
71.0499,46
73.02967,5
81.03405,840
81.06985,12
85.02962,153
91.00022,13
95.97478,30
99.04481,93
101.01948,6
109.02935,1000
109.06992,17
109.21167,7
111.1044,7
111.97261,5
127.03988,98
134.96251,8
139.96194,6
145.05015,35
159.97525,9
163.06102,32
181.0711,10

Name: MYO-INOSITOL
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
41.03921,19
43.01789,26
43.0551,15
53.03971,148
54.94734,6
57.03454,83
59.01422,11
69.03378,123
71.0145,7
72.9559,6
81.03407,1000
81.06788,13
84.95809,6
85.02945,133
85.94053,9
95.97352,15
96.05622,7
109.02956,77
126.96585,8
127.03699,6

Name: MYO-INOSITOL
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
39.02322,25
41.03915,199
43.01842,55
43.05419,16
45.03429,29
50.01468,10
51.0235,104
53.03903,1000
53.06722,15
53.12603,8
53.32123,9
54.94727,46
55.01859,39
56.94161,6
57.03342,316
57.93476,42
59.01447,27
69.03501,159
69.24209,6
69.35895,8
69.85272,10
71.05081,14
72.93958,21
74.93965,23
81.03458,584
81.0691,8
85.02889,40
95.97472,19
116.93282,6
130.89908,10
152.96371,25

Name: SUCROSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
32.20421,16
43.01736,33
55.0184,58
61.02854,104
61.06028,7
67.40788,6
69.03297,28
85.02867,514
85.06281,12
85.10259,76
85.1974,6
85.37074,10
91.03947,38
97.02871,40
101.02259,55
115.03647,9
115.13191,11
127.03923,387
127.07896,6
139.9473,27
145.04981,1000
145.09402,16
145.10748,15
145.16265,17
145.27824,10
145.34525,10
163.06058,515
163.21454,12
163.3655,13
163.7435,26
171.11458,56
175.59993,6
179.57751,8
186.17017,9
187.49115,90
197.86408,16
225.07547,41
233.03535,11
236.4658,27
247.05602,116
266.90631,30
271.08043,33
278.0748,120
278.12188,13
280.88147,28
283.00134,12
283.86252,11
283.99905,21
297.21786,33
298.34218,39
302.87451,31
306.76701,6
306.82729,19
310.77297,34
324.8456,20
325.1056,38
325.53788,7
331.85378,9
340.83949,67
342.92472,38

Name: SUCROSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
49.86444,34
69.03426,324
81.03273,388
84.9572,257
85.02847,1000
85.63,64
87.04475,580
87.07098,21
87.20732,72
109.02635,227
114.39122,60
116.69314,78
124.04267,376
127.03951,560
145.05524,79
150.63737,24
156.78025,70
184.88556,44
184.90628,290
198.89914,373
206.9346,118
210.87755,229
211.13948,32
228.88864,161
232.83133,40
237.87871,301
238.92006,379
239.87731,149
247.09336,388
252.34521,488
252.4083,31
254.88769,256
254.9763,27
258.31895,173
260.84672,118
262.85051,328
262.87087,100
266.81146,540
266.91449,31
268.79697,235
269.88605,147
278.85303,137
279.85389,253
279.90424,145
280.93428,220
283.0644,93
296.87353,235
299.68175,61
306.83511,432

Name: SUCROSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
57.15253,91
71.04939,664
83.96713,151
84.95885,1000
86.12367,164
86.31726,57
103.14984,65
126.08886,41
134.17151,51
136.82698,41
143.97029,120
152.90274,740
155.92718,361
194.942,265
198.89244,310
199.85381,404
201.88671,462
201.91995,34
202.83148,121
212.87006,127
215.86712,29
217.85907,599
234.80955,167
236.22535,49
241.82514,477
264.57508,61
267.01617,355
270.72503,37
279.04452,65
312.66193,28

Name: MALTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-PICCSMPSSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
43.01609,31
43.80359,12
55.81862,21
73.02633,107
81.03184,30
85.02757,371
85.31914,16
85.70474,5
86.69516,5
91.03842,50
91.07478,6
97.02858,186
97.39168,8
97.42588,15
97.96785,40
101.54845,6
109.02643,173
127.03915,289
127.06204,24
127.08162,8
127.44488,6
127.63044,19
127.75233,15
127.89668,15
137.96249,20
142.37351,13
145.04844,1000
145.08595,16
145.11319,7
145.13983,8
145.33665,9
145.49588,20
145.73233,9
145.76425,6
145.85049,17
159.49792,8
163.05945,713
163.09453,25
163.54298,16
163.56244,9
163.6515,23
196.44653,78
211.06366,21
219.95195,44
241.43711,12
256.86084,16
271.08095,33
284.84949,35
287.44186,7
293.89861,34
297.15477,32
297.79617,28
306.90095,23
307.36814,24
307.583,14
310.7964,7
322.76726,66
322.80157,7
324.8483,43
325.0753,67
326.87782,8
340.58768,10

Name: MALTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-PICCSMPSSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
31.40353,21
40.73842,67
41.44096,31
57.0325,122
61.51339,25
84.03096,19
85.02869,1000
88.01006,21
95.23991,33
97.02725,339
97.06618,8
97.34028,9
103.04023,41
115.14666,51
116.12931,8
119.13666,17
122.02525,179
127.04002,42
127.06204,13
129.57721,62
131.57839,12
136.59833,72
145.04775,16
145.36209,34
153.4435,63
171.14353,16
180.54247,64
182.99727,45
190.93826,66
194.84214,174
194.87904,18
195.8228,14
199.85329,54
200.06945,56
214.00952,80
214.83112,57
215.14195,30
227.849,266
230.02866,88
232.82608,328
232.85795,33
232.88852,21
240.8328,54
258.36144,110
260.88453,145
265.9957,108
283.79596,297
283.85213,8
299.82622,154
299.86215,26
324.692,79
324.81411,76
325.30928,22
342.86862,135

Name: MALTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-PICCSMPSSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
36.26672,165
46.87882,256
52.04433,147
61.02773,144
69.96188,140
84.11661,106
84.95734,1000
84.96976,416
85.50542,71
85.98488,176
136.06416,91
136.87601,153
144.89714,142
146.93292,152
170.86354,151
172.86614,303
173.68041,174
188.85801,126
190.87856,288
191.85706,411
192.04206,73
192.85756,472
194.07951,408
196.89659,377
197.1802,46
204.80647,696
204.82556,183
228.98353,398
232.86466,147
238.86613,505
240.80346,351
246.92333,27
248.8162,446
260.78485,50
289.15413,142
316.73853,449
321.60943,65

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
41.0393,36
43.01834,51
43.05541,6
45.03446,50
47.0122,7
53.03896,48
55.01804,34
57.03442,287
57.06257,5
59.01369,8
59.04999,33
61.02924,128
69.03427,362
71.01387,120
71.04916,9
73.02942,612
73.06247,7
81.03427,46
83.01284,5
84.96144,5
85.02931,394
85.06401,6
87.04548,107
95.01333,5
97.02967,565
97.06692,9
99.04502,14
103.03932,17
113.0245,15
115.0403,1000
119.95415,11
125.02473,155
133.05074,260
143.03481,18
161.04475,38

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
39.02364,7
41.03929,252
43.01868,179
45.03433,357
45.05983,6
49.02996,7
53.03925,63
55.01857,159
57.03425,787
57.06344,16
57.07427,10
59.05026,99
61.02923,254
69.03439,1000
69.06664,12
69.0791,14
71.01383,249
71.04907,10
73.02929,543
73.06278,9
74.03214,6
77.0237,7
81.03491,35
83.01265,8
84.96087,8
85.02949,518
85.06374,9
87.00768,10
87.04525,62
91.05482,5
92.90252,8
97.02987,363
99.00836,17
99.04337,6
110.97627,15
113.02361,9
115.0403,122
125.02353,39
130.91213,5
137.97323,6

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 72
39.02335,147
41.03926,1000
41.06379,24
41.07933,5
43.01831,692
43.04424,12
43.05341,11
43.30094,5
43.44188,6
44.99731,24
45.03425,715
45.06014,9
45.19401,9
45.24896,5
45.29344,7
45.36122,11
47.01264,31
51.02299,22
53.03957,104
53.23774,6
53.34935,6
55.01849,238
55.04788,7
56.94273,10
56.96455,23
57.03408,799
57.06322,10
57.09289,7
57.11127,7
57.12702,6
57.16137,5
57.18732,5
57.27156,5
57.46895,5
57.81983,5
58.94075,7
59.01485,14
60.93853,15
60.98767,8
61.02907,351
61.05834,6
67.01876,28
68.99666,37
69.01288,6
69.03429,458
69.06583,8
69.33078,6
71.01384,582
71.04572,8
71.05795,8
71.21535,7
71.55294,8
71.64414,6
72.93646,63
73.02857,121
73.9473,20
79.01896,14
80.94565,24
83.01281,13
84.97918,12
85.02969,225
85.06686,7
85.32669,10
95.01478,25
97.02971,8
98.97691,18
104.90162,20
110.97663,10
115.03971,7
116.93008,15
127.17298,7
146.91568,21

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
41.03808,19
43.01762,118
43.0538,94
45.03334,146
53.03809,61
55.01747,55
55.05411,6
57.03323,621
59.04924,21
61.02792,130
69.03299,1000
71.01237,242
71.04862,171
73.02821,199
75.04432,20
81.03328,39
87.04441,51
91.03819,12
99.04379,320
99.08178,5
117.05406,113
135.06459,35

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
41.03821,163
43.01734,335
43.04306,6
43.05357,173
45.03332,278
53.0384,171
54.94608,9
55.01749,47
57.03311,514
57.06222,9
59.04914,24
61.02793,246
69.03301,1000
71.0124,103
71.04844,82
73.02809,80
75.04427,18
81.03306,26
87.04427,11
99.04338,26

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
39.02267,149
39.37474,10
41.03815,994
41.07155,19
43.01737,1000
43.05187,15
43.08206,5
43.1207,7
45.03327,404
45.05867,6
45.1071,5
45.37824,9
47.01251,24
51.21763,6
53.03797,316
53.06678,7
55.01756,59
55.93474,14
56.9422,25
57.03308,318
57.93502,49
58.06468,18
59.06745,35
60.93048,11
60.98488,21
61.02826,132
69.03292,611
69.06365,9
69.14546,16
69.40202,5
70.86547,8
70.94425,12
71.01104,35
71.0498,35
72.93559,28
81.03294,26
83.94096,15
111.93697,13

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
45.03322,12
46.02787,7
56.04918,826
56.0775,23
56.28929,6
57.03346,36
58.06527,6
74.05986,1000
74.09245,30
74.11342,9
74.62883,6
84.04385,75
89.9669,7
102.05463,185
120.06393,38

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
46.02834,33
55.95607,9
56.04914,1000
56.07744,27
57.03327,104
58.02811,8
74.05986,249
74.09246,6
78.98312,10
84.04335,6
85.02864,5
102.05747,7

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.01783,104
43.04102,119
44.99606,61
45.03697,11
45.05818,6
45.24533,18
46.02734,30
46.06465,8
46.33242,8
56.04927,1000
56.07734,25
56.09585,6
56.1475,20
56.49177,8
57.03297,132
57.43056,9
58.03047,28
68.99642,53

Name: PURINE
Precursor_mz: 121.0508721
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
67.02905,18
94.03998,47
121.05064,1000

Name: PURINE
Precursor_mz: 121.0508721
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.02845,37
45.04462,7
52.01747,38
67.0288,211
69.04419,6
72.98594,7
77.01308,10
94.03954,641
94.07633,24
121.05053,1000

Name: PURINE
Precursor_mz: 121.0508721
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
40.0176,215
40.04239,6
41.0253,8
42.03259,10
43.02833,27
52.01795,148
53.01293,8
66.02101,19
67.02885,1000
67.05971,33
67.22516,6
67.24582,6
77.01082,9
94.03981,227
121.05009,54

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03797,23
56.04904,40
84.04388,1000
84.07847,28
84.09329,23
84.12537,9
84.15937,6
84.32978,9
84.84087,5
101.0701,85
102.05427,30
130.04935,741
130.09137,18
130.14679,18
130.16366,8
130.24976,6
147.07548,68

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.03807,78
56.04927,145
69.03222,11
84.04389,1000
84.07887,24
84.17792,6
85.028,12
85.96406,6
102.05427,7
130.05121,13

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.03857,168
46.02879,57
56.04912,1000
56.11645,6
56.19177,16
56.31133,7
56.58013,5
64.92718,14
67.93307,15
74.02269,31
84.04419,210
84.12227,5

Name: N-ACETYLNEURAMINATE
Precursor_mz: 310.1132572
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 78
51.43173,17
57.04696,26
57.06853,102
60.04455,79
63.30924,31
67.05402,64
91.02788,12
97.02658,50
97.96835,62
108.04455,50
121.02799,93
126.05395,242
128.03193,14
129.01551,46
136.2819,15
141.96163,60
141.98613,7
143.03119,36
149.68132,6
154.0461,65
156.06506,102
167.03218,308
167.37255,17
168.20064,16
172.06143,188
172.08723,10
172.1123,7
176.06868,120
176.09242,11
178.05026,47
179.03244,177
179.39599,12
191.94275,39
197.04563,132
203.87926,132
208.06678,33
214.07278,224
215.05533,198
220.05659,74
227.85041,59
228.84851,28
230.98784,7
232.08236,175
232.21446,18
238.06843,63
249.58293,16
250.08865,221
250.91355,203
256.08052,126
256.85379,21
268.91895,237
269.91903,36
270.16254,14
271.26786,27
271.74298,30
272.93689,34
273.87807,5
273.92434,58
274.03912,31
274.09128,1000
274.17535,17
274.40734,10
274.46493,9
274.71489,56
274.90838,7
275.80793,10
279.03147,48
281.8012,47
287.08888,42
291.98272,22
292.06062,96
292.10307,475
292.18022,5
292.87476,41
296.85977,9
297.13523,7
298.30436,11
310.11401,64

Name: N-ACETYLNEURAMINATE
Precursor_mz: 310.1132572
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 127
40.96934,170
40.9914,6
41.59047,17
43.01705,89
45.0326,98
45.145,32
55.01836,305
55.05254,182
55.05968,61
57.03121,50
57.16775,16
60.0435,269
66.08017,37
81.59525,19
83.08362,71
84.04293,70
84.95982,196
95.82017,13
96.04517,136
97.02793,211
98.06119,175
101.02172,136
103.03618,36
106.06677,77
107.04607,30
108.04736,281
110.05927,205
110.07988,6
112.95122,53
118.06892,6
120.86069,99
121.02822,1000
121.05906,22
121.08316,12
121.4838,16
123.04373,185
123.96662,38
124.03776,145
124.07625,115
124.97844,40
125.02506,29
126.05682,224
130.05134,35
138.05874,70
140.47612,24
142.0473,99
142.08546,168
147.96195,98
147.9945,10
149.02355,21
150.05685,135
151.03798,205
151.94043,281
152.00849,13
152.06959,122
154.05205,158
154.89238,62
156.06722,118
156.88825,74
156.91825,15
163.96461,92
166.08304,214
166.11295,16
167.03425,450
167.08045,6
167.27816,51
168.01231,68
168.06557,84
169.04984,193
172.05832,145
173.87052,32
179.03465,415
180.20091,31
186.07502,139
192.06594,88
192.14227,7
192.62906,24
196.05693,202
196.23568,41
197.04355,521
199.85587,80
202.87189,160
204.88772,141
206.91487,75
209.02407,133
209.87258,107
212.16969,28
214.07284,124
217.72341,72
218.8631,106
219.89417,96
221.70374,10
222.91564,233
226.89268,123
228.89556,16
229.50079,38
232.08568,189
232.11403,14
232.83399,62
233.47111,29
233.55079,39
234.3637,146
236.83353,116
236.88879,99
241.86253,138
245.89744,20
248.88701,53
250.90866,456
250.97789,8
251.19944,14
251.51942,49
251.91462,49
252.88192,83
254.84254,112
255.86383,137
256.49751,29
256.86402,162
256.9429,6
261.88398,169
264.02767,139
272.79504,72
273.84378,83
274.09201,246
274.30953,30
274.8796,19
292.10608,83
292.87514,134

Name: N-ACETYLNEURAMINATE
Precursor_mz: 310.1132572
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 99
43.01743,89
47.66764,24
56.96356,121
57.03169,300
60.31772,39
61.02759,297
65.03795,164
69.36118,13
71.01218,147
71.92903,161
72.93707,55
77.03875,513
77.08631,7
79.05533,283
79.07327,32
79.08997,9
80.04891,184
81.03231,186
83.04917,119
83.07412,18
84.04628,254
84.95946,617
92.2092,17
95.04713,441
95.79636,16
96.04385,114
97.02923,658
98.05924,24
100.04052,279
105.03508,73
108.04147,24
108.20972,23
109.02778,140
109.04692,15
109.835,33
110.02186,119
110.05904,410
110.08345,29
110.30965,28
112.0394,306
112.06838,15
112.41788,37
112.90144,100
112.95106,227
114.05252,328
114.07466,38
115.03797,237
116.86813,90
121.02849,1000
121.06284,20
121.082,9
121.3651,18
123.22107,47
124.04085,170
124.08271,10
125.02398,65
125.20001,22
125.48783,33
126.05305,184
127.86169,141
128.87281,8
129.87748,125
132.04277,183
136.03947,172
145.2396,71
148.97776,18
150.0532,125
151.03815,82
156.88915,58
158.91158,31
160.03894,152
160.91759,234
161.12495,31
161.56632,29
163.4086,21
172.05761,13
173.30415,43
176.88699,281
176.90642,76
178.9287,348
188.86046,284
188.91012,258
189.12939,71
198.88579,117
199.85162,132
199.86768,33
201.82416,202
201.90598,9
202.36922,21
204.90701,374
204.94892,9
209.8728,125
221.6339,10
223.02351,12
227.88234,21
245.91307,65
265.84505,215
289.89231,55
305.50702,13

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
41.03817,40
43.01682,99
44.04969,28
55.04146,52
56.04673,34
60.0436,643
60.08608,13
60.13996,6
60.18309,6
69.2801,9
69.35871,13
70.02892,106
72.04424,644
72.09034,13
72.2911,11
72.33542,12
72.53032,9
80.04944,41
84.04381,1000
84.09347,11
84.19829,5
84.2181,9
84.34121,12
84.40954,15
84.51753,19
85.02774,241
85.21863,6
90.05297,108
96.04331,97
98.06037,74
99.0435,91
99.06779,9
100.22676,5
102.05542,229
102.09734,6
114.05417,59
114.1626,11
114.23795,7
115.03784,37
116.06865,47
126.05487,32
126.39156,24
127.0379,14
144.06504,405
144.10723,7
144.20804,15
144.24042,16
161.93748,13
162.07653,918
162.12335,15
162.14537,10
162.21441,14
162.2383,9
162.287,11
162.34454,6
162.62359,13
162.85852,15
162.91107,8
162.97239,27
179.92267,47

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
43.01834,274
43.0393,11
44.04874,378
44.06139,53
44.11428,6
44.18124,26
44.21119,6
44.73433,7
45.15099,10
45.20565,40
55.01616,77
55.05299,174
56.04892,430
58.02908,97
58.0647,157
60.04496,1000
60.06834,33
60.08874,8
61.02721,214
61.04335,16
69.03318,54
69.05763,65
70.06497,241
72.0439,962
72.94517,15
80.05837,14
82.0304,143
82.07627,9
83.03608,130
84.0439,812
84.17666,15
85.02992,361
85.06526,12
86.0595,284
86.09711,7
90.05668,113
96.04485,354
96.08921,7
97.02773,124
98.05822,292
98.34298,18
100.03924,53
102.05586,170
104.97125,233
114.05296,155
114.21703,63
115.03981,62
126.05353,344
131.92874,65
162.90162,117

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
41.03817,221
42.03326,135
43.15258,60
44.04968,1000
44.07529,17
44.1974,21
44.23446,49
45.03294,54
53.03699,327
54.03304,141
54.07377,6
54.94622,34
55.01796,458
55.05684,9
55.29653,31
56.04875,67
56.19973,52
56.59114,29
60.04412,417
68.04812,433
72.04363,307
84.04252,63
96.0448,70
139.30887,46
139.32117,28

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
58.06477,70
59.07237,234
59.10145,8
118.086,1000

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
44.04971,5
58.06466,1000
58.09359,42
59.0725,947
59.10172,39
118.08544,208

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
42.03307,22
43.04091,28
44.04896,7
56.04882,6
58.06465,1000
59.07227,22

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 126.0314558
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
40.96944,8
62.96392,6
64.97786,8
78.99408,32
79.99014,20
80.97341,164
84.96014,82
90.99399,37
97.00499,184
98.98273,13
108.0204,41
109.00481,1000
109.04452,22
109.0612,20
126.03183,429

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 126.0314558
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
30.03336,15
40.96932,33
46.96784,31
48.98322,9
56.96327,14
62.96201,8
64.97872,51
78.99384,550
79.02701,10
79.04141,10
79.98971,93
80.97342,1000
81.0079,19
81.03133,6
84.93465,12
84.95955,95
90.99413,252
97.00486,371
97.04229,7
98.98433,94
109.00495,478
109.0432,8
126.03046,31

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 126.0314558
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
40.96941,34
45.03281,33
46.96812,283
47.04529,5
48.98262,37
62.9627,577
62.99168,6
63.00541,6
64.97859,50
78.99384,445
79.94732,20
79.99007,23
80.97356,1000
81.00724,17
81.02193,17
81.31428,9
81.61167,7
81.98052,20
90.99526,16
97.00556,34
97.99926,19
98.98426,87

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
37.03581,17
42.04215,62
43.04922,17
43.14273,12
44.05775,757
44.08354,9
44.14123,10
44.33536,9
44.38396,10
45.15582,6
46.03755,63
46.05198,6
71.04585,25
73.03888,30
74.03393,1000
74.06677,18
74.1714,11
74.21588,11
74.22534,10
74.25531,9
88.05006,71
89.05774,189
108.02287,98
136.01761,171
136.3551,6

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
42.04239,105
43.05002,166
43.99872,84
44.05754,571
44.08315,12
44.09276,7
44.25375,19
46.0365,202
46.18548,6
46.19671,18
55.02634,40
55.1692,10
56.02101,96
58.02345,10
59.04458,51
70.03829,99
73.03858,273
73.07135,8
73.09217,11
73.28536,17
73.85114,10
74.03343,1000
74.07825,12
74.20738,7
74.30122,10
74.34214,10
74.3691,11
88.05003,133
89.05855,182
89.08975,6

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
42.04145,392
42.07931,22
43.04971,773
43.06973,17
44.05717,842
44.08359,11
46.0384,119
55.02625,1000
55.06654,38
55.28023,9
55.30349,7
55.94357,31
63.96243,83
64.97956,367
65.02221,5
68.95191,183
73.03803,347
74.32416,23
85.94019,137

Name: ALLANTOIN
Precursor_mz: 159.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
55.02786,98
55.93443,873
56.01751,6
59.92731,35
61.0393,1000
61.06776,8
61.08134,8
62.12315,29
62.13956,6
63.00269,27
72.93633,277
73.04077,260
73.40614,5
84.94099,211
85.02724,250
85.06202,56
86.9522,63
94.95814,106
96.96103,652
96.98152,43
98.9753,129
99.01802,461
99.0492,15
99.2343,40
100.94425,142
101.02417,304
113.0207,58
116.04485,278
116.92819,147
117.93426,508
117.9811,87
124.96672,235
159.02879,252

Name: ALLANTOIN
Precursor_mz: 159.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
41.03777,106
43.04089,93
44.01268,185
45.03293,81
55.93452,768
55.96296,15
55.9811,10
57.93466,87
60.98635,70
61.03931,638
61.07183,13
61.13687,12
61.20164,16
61.31479,9
61.53858,6
61.93434,72
71.92971,114
72.93713,1000
72.98708,125
73.03903,338
73.285,5
73.84745,11
83.13646,5
85.02864,418
85.05561,14
88.05117,76
88.9807,56
89.94022,333
96.96028,63
98.96135,148
98.98913,6
99.01764,191
113.02249,128
113.0447,8
117.93491,46
121.01683,147
123.00564,124

Name: ALLANTOIN
Precursor_mz: 159.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
44.03124,22
44.99126,73
55.01673,55
55.93428,318
55.96293,6
56.19863,16
56.94279,105
56.9734,7
57.1729,7
57.62702,5
57.93347,45
57.9797,19
61.03822,128
71.4519,173
71.48618,8
71.92984,124
72.93697,1000
72.98564,100
73.08649,10
73.99117,70
74.33498,14
76.93069,10

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
77.02689,9
115.04616,7
117.04822,8
118.05633,38
130.0541,5
132.07088,37
142.05667,16
144.07119,50
146.05018,432
146.09739,13
146.11459,11
159.08298,58
160.06349,7
170.05105,22
188.06093,1000
188.11296,40
205.08684,15

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
46.02233,28
74.01635,62
91.04692,31
115.04566,43
116.05445,7
117.04768,40
117.06098,46
118.05695,610
118.08866,17
118.29187,5
130.05631,42
132.07145,178
142.05478,154
143.06333,98
143.93253,8
144.03798,15
144.07156,301
144.13516,5
144.50305,8
144.79171,6
145.83383,7
146.05074,1000
146.09651,26
146.11491,26
146.12779,12
146.23105,5
146.36731,7
146.45142,7
146.64069,7
147.05332,7
147.06817,6
148.92748,6
158.07341,13
159.06229,9
159.0819,145
160.06459,25
160.08208,9
170.05153,113
170.2168,10
188.06083,155

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
41.03191,27
52.99401,17
63.01307,10
65.02992,20
66.02738,17
77.03122,137
79.04684,22
89.03031,66
90.03652,57
90.72149,7
91.04637,719
91.08214,15
91.09684,12
91.29618,29
93.04703,25
102.03751,15
103.04581,82
105.06046,12
115.04559,691
115.08661,17
115.11364,6
115.12674,6
116.05303,85
117.04863,704
117.10635,8
118.05633,1000
118.09811,23
118.1603,7
118.38074,7
118.4128,7
118.49083,6
118.49844,6
119.03759,5
119.06661,13
126.64515,7
127.04383,102
128.04181,7
129.04661,39
130.05614,222
131.06412,25
132.03144,14
132.0722,75
132.49891,7
140.03949,65
141.04692,53
142.05607,310
143.06483,326
143.3686,5
144.07053,94
155.04771,7
158.14761,6
163.45732,10
188.62292,6

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
55.01832,13
56.04961,75
73.02854,25
74.02408,67
74.06022,234
84.04305,22
101.02212,44
102.05574,1000
102.10743,19
102.18446,12
102.25472,6
102.60991,6
102.70497,7
120.0644,224
120.41393,14
120.45583,7
126.05334,14
138.05368,30
157.10581,9
178.90731,14
184.05994,57
202.06902,12
220.08074,195

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
44.0479,83
46.02809,93
55.01754,69
56.04915,861
56.07751,12
74.0243,103
74.06021,1000
74.09282,19
74.15592,15
74.3382,20
74.49275,12
84.04611,7
84.09718,10
84.24683,15
85.02912,87
101.02294,410
101.06131,7
101.32221,21
101.54985,10
102.0551,718
102.10661,5
102.14231,10
102.20553,10
102.30743,12
120.06733,136
120.28341,6
126.05382,174
126.07663,7
138.05273,68

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
44.04821,40
45.03313,161
46.02807,93
55.01793,256
56.04933,1000
56.07785,11
57.05319,51
73.02771,166
73.76405,13
74.02492,13
74.06008,343
74.08372,16
84.0433,13
101.022,58

Name: GALACTITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
43.05489,16
44.02103,7
45.03333,44
53.03855,8
55.01727,83
55.0536,55
56.94171,23
57.03378,294
61.0284,57
65.03791,12
67.0537,7
69.03353,196
71.049,45
73.02903,53
73.06553,19
74.07122,1000
74.10458,17
75.04385,26
81.03295,97
83.04907,146
85.0279,130
87.04419,61
91.03873,33
97.96864,288
99.04384,174
101.05898,11
103.0388,89
111.04399,182
117.01183,7
117.05204,8
129.05456,367
141.95896,113
147.06548,27
165.0757,25
182.9422,7
183.08385,6

Name: GALACTITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
41.03833,13
43.01766,33
43.05375,37
45.03339,71
53.03848,28
55.0176,177
55.0544,74
55.93446,6
56.94222,187
57.03343,278
57.0438,171
61.02788,65
65.03851,16
67.05443,5
69.03307,247
71.01233,5
71.04921,42
73.02871,52
74.07129,1000
74.10455,15
81.03349,79
83.00566,8
83.04923,133
85.02866,53
87.04345,10
90.9028,10
91.04014,6
93.03479,7
97.96873,241
99.04404,51
100.93207,50
111.04451,18
113.96345,14
120.95192,6
128.93757,8
129.05532,12
153.921,6

Name: GALACTITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
39.02194,29
41.03859,135
43.01759,94
43.02887,154
45.03321,99
51.93899,6
53.03851,51
55.01701,52
55.05279,46
55.93432,71
56.94222,573
56.97722,7
57.03334,126
57.04459,1000
57.07326,23
57.09907,7
57.13071,7
57.21772,6
57.94081,14
60.98681,6
61.02788,73
62.981,14
65.03834,11
67.93347,19
68.93388,19
69.03341,100
70.95882,7
72.9368,57
73.02816,41
74.07153,227
74.95059,7
75.00256,5
81.03213,12
83.04666,17
83.94046,7
85.02799,60
94.05242,19
97.96838,9
100.9308,5
154.98781,7

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
41.03799,39
44.99043,10
56.04854,11
78.99713,9
84.044,1000
84.07848,21
86.01683,13
88.95342,13
88.98103,91
97.96339,8
116.98614,14
128.96019,7
130.00789,6
130.04939,167

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
41.03819,159
41.22992,5
44.99121,68
55.0169,6
55.9322,9
56.04907,424
56.07737,5
56.94165,13
60.98618,42
69.94974,6
72.93673,12
84.0441,1000
84.09295,16
84.10295,6
88.98112,27
130.04924,9

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
39.45144,7
41.03811,330
41.11572,7
41.15597,6
41.35012,5
43.01717,51
43.90433,6
43.9828,23
44.01047,8
44.04921,18
44.99188,59
55.0177,28
55.11639,7
55.1495,7
55.93425,33
56.04891,1000
56.07722,18
56.09539,5
56.17608,12
56.24382,6
56.34267,7
56.96511,16
57.05704,58
57.07573,5
60.98616,191
64.9495,23
66.03118,33
71.9285,24
84.04376,160
84.26894,19
85.05241,22
88.99353,35

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 168.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
53.00112,21
56.96293,17
66.03365,18
78.03336,293
80.04833,54
80.46327,7
83.93444,11
84.95901,103
85.96171,39
94.02698,28
94.94162,12
96.0424,22
105.83027,10
106.02835,438
106.07232,7
106.19832,8
106.24558,6
106.34587,7
106.47145,12
106.94157,9
108.96325,19
121.99139,14
122.02368,58
124.03941,398
124.08251,6
124.72198,10
126.98683,12
150.01878,1000
150.06587,13
150.1063,8
150.12404,9
150.13804,5
150.22204,5
150.35952,6
150.39619,6
150.41452,6
150.47928,7
151.25544,6
154.98996,11
155.53728,8
168.02479,9

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 168.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
39.02268,30
52.2999,9
53.04067,10
56.96486,6
65.96396,36
66.03371,83
68.05149,15
68.05934,9
71.9284,12
78.03344,1000
78.06596,16
78.10121,5
78.1637,14
78.31129,8
80.04928,116
82.95711,17
84.96019,98
85.96358,10
86.95533,8
94.02875,163
106.0282,294
112.03641,12
121.95168,32
121.99037,19
122.02225,122
123.71567,7
124.03886,210
124.17542,7
124.91999,20
126.94766,13
132.90057,15
135.21358,7
147.41999,13
150.01844,53
167.9167,12

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 168.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
39.02251,126
39.03526,8
40.96894,54
49.94505,16
51.02271,52
51.44901,9
52.01748,155
52.14776,6
52.37628,9
53.03918,19
53.99715,73
54.93885,7
55.93433,32
56.94194,17
56.96463,40
60.98651,24
64.948,13
66.0337,165
66.28223,11
67.01704,54
67.93309,9
68.03628,7
68.04772,10
78.03356,1000
78.06852,19
78.16376,8
78.25288,7
80.04798,54
84.95974,26
94.03052,27

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
53.02508,28
54.04564,20
55.04188,54
60.999,25
67.04111,14
69.05837,34
73.00093,13
95.98433,6
96.07176,13
97.05279,7
116.99194,28
124.06595,1000
124.10741,26
124.12371,19
124.16008,6
124.21836,6
124.35381,9
124.54791,13
125.07159,8
149.00176,29
151.08787,8

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
42.04395,39
55.04109,84
67.04193,13
69.05781,58
96.07021,54
97.05343,10
124.06553,1000
124.10796,34
124.13685,12
125.06029,6
163.07848,14

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
42.04453,999
42.06832,30
42.13585,6
42.19435,12
45.04439,48
54.95822,16
54.97409,18
55.04127,954
55.0691,34
55.12309,6
55.13349,12
55.15967,15
55.20063,14
55.42545,5
57.9869,14
58.07776,48
58.09274,6
67.0418,608
67.12848,8
67.21665,6
67.67729,10
68.02647,7
68.50303,6
69.05789,1000
69.10234,19
69.14603,8
69.27593,5
69.36271,8
69.57992,12
70.0409,44
79.04277,23
83.03675,28
96.06986,196
96.10889,5
97.05431,28
104.9724,41
124.06649,369
124.10651,10
124.59847,6
134.03594,18

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
65.03925,10
120.04472,9
138.05632,17
147.07319,6
148.04093,317
148.08655,8
166.05146,1000
166.10019,40
184.06268,190

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
53.0399,11
65.03926,28
82.0684,11
92.05107,35
93.05639,6
98.97037,22
109.05375,14
110.061,12
120.04645,47
138.05593,56
148.04077,1000
148.08728,34
148.11964,12
148.3019,7
166.05202,189
166.10187,7
184.06302,10

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 48
39.02342,78
41.03883,22
42.03464,15
51.02347,59
52.01824,15
52.03187,34
53.03876,58
55.05531,36
57.94194,29
63.02384,149
63.16433,12
64.03137,22
65.00293,19
65.03996,1000
65.07052,23
65.26916,8
66.0348,23
67.02024,16
67.04225,121
68.05121,21
75.02535,16
77.03957,106
78.03523,13
79.01893,47
80.02585,20
80.05124,100
82.06754,34
91.04285,24
92.05133,245
93.03303,15
93.05987,11
94.02833,29
95.0143,33
95.03588,24
96.0462,33
104.04984,35
104.29724,8
108.04357,10
109.05294,62
110.06158,94
120.04662,93
122.02498,76
130.02967,8
136.03735,35
138.05624,20
148.04054,219
148.06488,14
148.14522,5

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
41.04108,27
44.99398,21
56.05238,65
56.94541,9
60.94091,7
60.99018,15
70.5066,9
72.94202,5
79.00004,18
84.04761,1000
84.08265,12
84.12921,5
84.18052,5
84.96,6
86.02095,22
88.95569,39
88.98447,136
89.0241,14
97.97109,10
101.96711,6
125.97148,8
130.01027,16
130.05336,195

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
41.04102,232
42.03519,9
44.99418,120
53.98004,12
55.9351,5
56.05242,350
56.08044,7
56.09985,9
56.2185,8
56.94537,56
56.96607,8
60.98954,128
61.99231,14
68.01041,8
70.06675,10
70.95972,10
71.93134,16
73.95577,9
78.99954,9
84.04744,1000
84.08252,14
84.0969,10
84.41944,8
84.5281,5
85.05289,11
88.95504,36
88.98458,66
100.96046,5
130.0527,9

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
39.02498,23
41.04141,175
41.49422,19
43.98643,168
44.01475,21
44.99419,200
45.01482,8
55.01981,62
55.93704,63
56.05238,1000
56.09119,7
56.12992,6
56.16376,9
56.20153,11
56.22107,8
56.25494,7
56.42842,10
56.94472,34
57.06054,21
57.23387,12
58.9637,14
59.7347,10
60.98972,829
61.01939,12
61.03358,8
61.13339,5
70.94439,51
72.93472,10
78.99844,33
83.96916,23
84.04825,196
88.9941,11

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.04644,7
66.04271,22
68.05876,19
93.05493,207
93.09159,6
95.07068,191
95.10736,6
97.04958,27
121.05045,1000

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
39.03013,26
41.04619,23
45.0049,5
66.04282,145
68.05831,72
69.0533,13
93.05471,1000
94.06112,6
95.07077,178
97.04964,48
121.05039,516
121.09259,17

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
39.03018,1000
39.05384,26
40.03566,9
41.03323,7
41.04605,181
42.04105,79
45.00459,29
52.026,41
53.04742,8
54.04195,27
56.05791,6
56.97194,9
60.99556,7
65.03452,17
66.04293,723
66.07376,20
67.05019,21
68.04602,233
68.05715,101
68.07677,8
69.05334,39
93.05493,828
93.09147,19
93.14642,5
94.03747,6
94.06214,25
95.0707,25
121.04823,20

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
43.01886,23
43.05412,15
57.93443,7
72.04473,6
72.93827,6
78.99954,6
86.06129,1000
86.09615,22
86.15033,6
87.04503,15
96.96166,14
101.96815,9
104.29423,5
118.06682,38
131.99088,7
146.06153,475

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.03524,13
43.01884,129
45.03407,117
56.94107,13
60.98805,27
69.03454,81
71.93081,33
72.98597,21
73.94595,25
77.04049,85
78.04582,13
86.0614,1000
86.11161,13
86.39247,8
86.96515,10
87.04613,113
87.68593,6
91.05597,160
91.08609,5
91.77018,8
100.95782,26
101.04057,6
104.04982,8
104.99473,31
117.05809,22
118.06524,24
128.04979,14
129.0461,9
146.06132,600

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
41.03977,118
43.01917,66
43.05511,77
44.01352,137
44.04879,14
44.36527,14
45.03462,343
51.02447,103
51.11463,13
53.00361,17
57.93648,56
59.18966,5
60.30599,22
60.93922,46
60.95262,10
60.98798,193
61.77743,8
65.03976,377
65.07056,7
66.03519,38
68.05072,71
69.03436,197
69.06772,6
71.93269,32
75.02432,78
77.0397,1000
77.07267,20
77.34745,12
77.65946,11
78.04679,97
78.22098,6
86.06091,549
86.0956,11
87.10447,9
89.03819,32
91.05602,341
91.14898,18
91.21198,23
91.30825,5
91.32153,7
101.03736,14
103.0554,31
105.05071,39
116.04814,13
117.05873,66
128.0497,63
146.06259,63

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
56.04935,13
56.94246,14
67.05434,8
69.05796,6
84.08097,1000
100.9316,5
102.09118,6
106.0036,9
129.10257,6
130.0862,317
130.12873,5
147.11268,24

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
42.03332,7
55.05375,10
56.04947,84
57.06984,6
67.05415,44
74.02338,9
84.0809,1000
85.06523,7
130.08677,12

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
39.02261,25
41.03844,188
42.03329,48
42.0457,16
43.01725,19
43.04136,70
44.04841,8
45.03338,9
54.03239,8
55.05412,135
56.04943,1000
56.07762,22
57.07058,10
60.98641,6
62.98141,6
64.9788,10
65.03812,20
67.04131,6
67.05411,157
68.04885,34
69.05678,53
74.0241,7
82.06472,18
84.08069,360
84.11825,6
111.09274,9

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.03932,17
59.07372,54
81.07188,6
85.94795,27
91.05404,114
91.9594,16
119.05068,121
137.0613,1000
137.12539,11
137.44735,6
154.02074,8
154.04688,26

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
51.02518,12
56.09948,7
58.06641,62
59.07377,15
60.00125,9
65.04021,108
68.94361,11
79.05385,26
81.07053,17
83.00584,8
86.94539,6
91.05563,1000
91.10747,11
91.1686,10
91.20128,10
91.29446,7
91.35741,9
91.5378,8
94.0434,11
109.06312,10
119.05019,356
119.17551,7
119.25898,17
119.35222,10
119.83266,5
137.06164,297
137.22552,7
137.49782,5
138.20895,7

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02359,78
41.03839,44
51.02507,67
58.06536,21
63.02333,26
65.03956,1000
65.07004,17
65.08392,14
65.10635,11
65.15382,14
65.24455,18
65.82629,8
66.00099,6
66.05207,13
68.94286,24
77.03964,21
79.9481,13
81.03534,20
91.05575,565
91.08587,14
91.51002,9
93.90562,10
100.95337,13

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
44.04975,12
46.02865,12
74.02534,206
77.03997,13
88.04128,70
91.05695,8
92.05029,6
94.06674,1000
94.10411,20
94.1183,20
98.02574,7
98.99382,11
99.0095,87
104.05036,22
116.03692,27
117.05899,15
118.06702,77
120.04644,233
132.04604,41
136.07774,474
136.13765,7
146.06215,538
146.10855,13
146.12599,9
150.05625,276
163.08857,131
164.07323,132
174.05689,299
174.10752,7
192.04255,6
192.0676,748
192.12155,14
192.25181,6
192.3314,6
192.95007,6
209.09314,58

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
43.01834,39
44.05022,43
46.02922,78
51.02392,9
65.03951,10
70.02981,9
71.01359,25
74.02503,512
74.06907,9
77.03989,74
91.05611,84
92.05079,47
94.06664,993
94.10461,26
94.38785,7
95.06842,5
99.00903,188
104.05114,107
106.06702,5
117.05923,28
118.06716,588
118.1085,8
118.35307,5
120.0459,559
120.0878,11
120.87344,6
121.60437,5
122.05929,7
125.96451,9
128.04978,46
132.04565,253
136.07742,394
146.06154,1000
146.10729,21
146.12621,17
146.1852,5
146.41561,8
146.60166,8
150.0562,131
151.06148,8
156.04451,8
164.06902,6
174.02339,5
174.05669,436
174.10551,8
192.06609,19

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
39.02344,7
43.0186,91
44.04922,6
46.02949,92
53.00323,71
65.03994,511
65.08191,5
65.20193,5
66.03527,9
71.01335,18
74.025,197
74.05828,5
74.17796,5
77.0399,422
90.03437,8
91.05624,1000
91.09171,23
91.19868,6
91.23881,7
92.05128,528
92.08761,11
92.12182,7
92.82866,5
93.05847,31
94.06667,306
94.10426,5
94.1186,5
99.00887,51
101.03901,18
102.04879,8
104.05121,90
105.03406,37
117.05885,324
117.09943,6
118.06728,571
118.10835,13
118.1254,8
120.04682,431
120.08852,9
121.04944,7
128.02864,6
128.05165,101
129.04506,6
132.04596,202
133.04732,7
145.07455,7
146.06155,413

Name: DEOXYURIDINE
Precursor_mz: 229.0818975
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
43.05403,44
68.12569,5
69.0699,27
70.02909,7
71.05043,15
81.03333,152
81.3108,6
84.96099,15
99.04543,159
101.94214,13
113.03531,1000
113.09045,9
113.13649,6
113.15745,7
113.31227,7
113.32722,12
113.52715,14
115.1282,7
117.05572,166
131.83383,9
136.92986,29
137.96196,40
169.0635,6
169.39821,5
172.8642,18
172.90278,8
177.95597,9
180.99103,26
182.96667,15
182.99753,7
184.03215,35
187.9561,10
193.08462,30
196.92597,34
199.91131,26
201.02904,16
204.86576,27
208.08123,20
209.014,22
210.96421,39
211.35153,6
211.87768,57
211.90755,6
228.96007,72
229.01248,15

Name: DEOXYURIDINE
Precursor_mz: 229.0818975
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
43.05442,75
45.03334,100
69.03416,83
70.02818,16
70.09016,12
71.04881,43
71.92903,33
73.02904,101
81.03334,85
84.95968,46
99.04283,37
100.98758,37
113.03507,1000
113.07564,20
116.5906,9
117.05485,49
124.0062,25
127.98045,15
128.00047,53
139.95027,27
139.98054,63
147.45181,10
168.9472,29
182.00213,5
185.95178,33
203.26883,8
211.94853,49

Name: DEOXYURIDINE
Precursor_mz: 229.0818975
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
40.01803,184
41.0386,119
43.0186,208
43.05431,285
45.03369,870
45.06386,31
55.05498,147
55.93467,97
56.96542,210
67.98022,269
68.96354,111
68.97182,36
70.0293,859
71.97317,37
73.02691,72
81.03302,140
81.0478,13
86.06127,49
94.472,40
96.00854,1000
96.99487,209
100.98745,118
104.95958,119
104.98965,8
111.9696,116
113.03478,406
113.96048,61
122.94938,48
124.00704,469
124.30817,38
125.98355,49
126.96841,117
126.99435,19
130.95396,272
131.01522,9
132.90577,174
139.00654,84
140.02435,25
144.49996,45
153.00867,58
169.9513,91

Name: 1-METHYLADENOSINE
Precursor_mz: 282.11968
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
85.02901,9
97.02974,8
150.07864,1000
150.12601,41
150.14269,38
150.16938,8
282.12033,465

Name: 1-METHYLADENOSINE
Precursor_mz: 282.11968
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.01939,27
57.03495,15
73.03002,16
82.04056,7
85.02896,15
133.05039,7
150.07856,1000
150.12524,43
150.14295,42
221.90346,6
282.12267,6

Name: 1-METHYLADENOSINE
Precursor_mz: 282.11968
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
42.0352,8
43.01916,24
45.0346,14
45.0444,9
55.01809,23
55.02746,7
57.03445,19
57.04571,48
61.03042,14
69.03512,17
71.01383,18
73.02883,5
81.04357,8
82.04071,25
85.02984,21
94.04182,139
96.05802,10
106.04035,21
109.05228,6
119.03673,12
123.06864,60
133.05356,39
135.05452,25
148.06206,31
150.07903,1000
150.12559,38
150.14266,33

Name: PICOLINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
51.02263,70
56.93537,30
72.93817,48
78.03389,1000
78.06911,8
78.12774,12
78.29678,17
78.30908,5
78.33368,7
78.3952,6
78.44751,12
78.81713,14
96.04444,51
96.95349,10
106.02897,607
106.1606,10
106.23938,19
124.041,120

Name: PICOLINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
51.0231,57
78.03456,1000
78.08152,9
78.09095,10
78.10981,7
78.23486,8
78.27833,5
78.33384,8
78.42928,5
78.63844,5
82.96101,13
83.05903,22
96.04443,31
110.93983,11

Name: PICOLINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
50.01482,120
51.02349,1000
51.05173,16
51.06113,13
51.36994,8
52.01851,51
52.03243,5
55.93318,87
57.93493,22
78.03379,830
78.0817,13
78.59871,14
79.04007,99

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
84.96008,398
99.9695,1000
100.02222,15
127.97674,234
128.24558,158
139.99377,87
140.99807,298
142.5353,10
143.92981,233
143.96029,555
144.29625,149
145.32479,69
185.04238,369

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
58.94528,93
97.96984,371
98.96214,1000
98.99007,47
99.96633,56
102.93362,413
122.9703,193
126.9693,537
138.96464,352

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
42.21716,22
56.94259,744
57.93506,1000
57.95044,38
58.9435,529
84.94656,199
98.96258,326
98.98038,38
126.96799,636

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
41.03811,11
43.04086,6
56.01478,10
58.06479,1000
58.09343,28
75.09073,42

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
41.0379,113
43.04105,109
58.06518,1000
58.09362,30
58.26834,9

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
39.0224,691
39.16401,59
39.39661,193
41.03799,548
42.0328,1000
43.0407,309

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
56.04964,1000
56.07809,42
84.04423,7
102.05525,13

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
41.03918,7
56.04952,1000
56.07791,37
56.09698,9
73.9384,6

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
39.02277,201
41.02514,74
41.03787,15
42.56594,10
44.99836,117
56.05007,1000
56.07522,20
56.28619,23
56.3876,17
56.40005,6
60.9877,147
61.01114,10

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
60.05497,633
60.085,16
70.06447,762
70.09609,16
71.04758,24
72.08016,61
98.05875,33
112.08658,55
116.07023,639
116.11027,13
116.12818,13
130.09661,192
133.09826,9
157.10696,56
158.07077,9
158.09138,153
175.11833,1000

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
43.02919,8
43.05381,10
55.02834,6
60.05481,186
68.0486,6
70.06435,1000
70.10905,28
71.04845,21
72.08068,39
73.06365,5
74.02252,5
98.05758,8
112.08485,14
116.07008,78
130.09655,44
175.12003,7

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
41.03774,16
43.02901,35
43.05286,42
53.03764,6
55.02794,8
55.05302,9
60.05466,68
68.04863,30
70.06431,1000
70.0969,28
71.04697,9
72.07957,15
73.06197,9
74.02272,6

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
42.03391,43
51.93887,26
53.93806,22
60.04336,44
70.02817,151
72.07914,61
72.93746,14
84.95933,53
86.0609,27
88.03913,1000
88.07326,14
88.08839,7
88.26711,8
88.66583,6
96.9602,29
98.98626,17
99.96709,23
100.93065,21
101.19218,5
101.98669,14
112.97254,8
113.9629,107
113.98198,9
116.96126,14
123.98386,25
141.88827,34
144.94027,21
144.95531,15
144.99933,14
145.10033,6
182.91589,16
186.01397,23

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
42.03306,455
42.04548,35
42.26658,11
49.94561,10
55.93402,99
56.9625,28
57.17702,6
60.73922,19
68.9822,71
69.89751,6
70.02731,638
70.07146,13
70.17039,15
70.69052,7
72.08086,113
72.93651,377
78.03134,14
83.92762,77
84.95759,132
86.97907,18
88.0388,1000
88.08759,25
88.117,24
88.12413,8
88.23772,10
88.33572,25
91.15343,14
94.94528,93
96.01083,63
96.06685,12
97.96619,34
98.98205,29
99.3868,11
99.96423,73
100.93082,37
100.94351,6
113.95986,72
124.95603,36
140.96621,18
141.95792,28
155.94954,80
158.91145,27
162.94845,42
181.9187,36

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
42.03311,741
42.05878,7
54.93565,27
55.93391,58
56.94251,60
58.94133,5
59.93882,38
69.93209,64
70.96922,14
72.93636,1000
73.03428,11
73.12022,26
73.12766,10
73.26043,17
84.95919,33
88.03708,222
88.08764,7
100.93724,22
101.01492,73
104.95636,39
118.92188,83
121.93555,41
126.09913,12
138.95063,79

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
44.04847,6
56.04931,78
88.02108,179
90.03592,5
102.05348,10
118.03056,8
134.00722,6
134.02696,1000
134.08807,25
160.04278,7
177.07202,15
223.07386,206

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
44.04939,13
56.04933,107
59.98919,6
61.00882,6
88.02128,1000
88.05723,23
88.07129,21
88.27439,5
89.02224,10
100.03725,7
102.0543,6
134.02673,525
134.0697,9
134.08824,8
160.04518,6

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
44.04918,36
47.99038,7
54.03405,7
55.0184,8
56.04925,70
59.98944,13
61.01038,57
62.00531,9
70.99442,7
88.02115,1000
88.05701,23
134.02583,10

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.03781,30
58.06512,61
62.98305,10
68.04947,388
68.08161,9
79.50909,19
86.05999,1000
86.10974,27
86.14268,7
86.3164,7
114.05766,15
131.96329,10
132.06579,464

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
41.0387,91
42.0328,8
58.06512,131
62.98129,7
68.04938,1000
68.08129,26
68.10253,12
69.05621,5
86.06015,813
86.09476,23
86.10998,24

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
39.02238,71
41.03853,337
41.0628,7
41.1252,17
41.16975,14
41.53681,10
42.03948,9
44.04911,45
45.03315,13
56.04903,27
57.90872,6
58.06524,495
58.10185,7
66.03281,33
68.04951,1000
68.08019,29
68.11981,6
68.13695,14
68.15433,11
68.18285,12
68.20296,14
68.29791,8
68.31662,8
68.44428,12
69.03279,15
86.05999,73

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
42.03385,74
56.94219,6
58.06431,19
60.04442,30
84.04427,106
88.03956,1000
88.07567,38
102.05552,300
102.09354,7
148.06119,145

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.03351,1000
42.05816,23
42.17701,7
43.03948,10
58.06524,112
60.04426,114
70.02887,38
84.04489,126
88.03958,845
88.07524,25
88.24752,6
88.28542,8
88.36145,9
102.05433,121
130.05275,8

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
42.0336,1000
42.05892,25
42.16788,5
43.01666,32
43.04154,8
44.0495,22
56.04944,23
57.05746,24
58.0647,7
60.04481,84
68.04905,17
73.93541,19
84.04314,8
88.03994,45

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
70.06432,1000
115.08596,46
116.0697,336
116.1105,6
133.09697,12

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
43.05326,14
70.06421,1000
116.0701,7

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03808,20
42.03245,16
43.05321,109
53.03847,19
60.98646,7
68.04863,41
70.06423,1000

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
41.03867,10
68.04976,8
70.06472,43
71.01306,9
85.02745,35
98.06049,1000
98.09814,32
98.11306,29
98.26335,7
116.07066,696
116.11163,19
116.12875,16
116.14058,10
116.23399,7
116.41406,5
131.03182,19
144.06567,240
161.95142,6
162.07611,207

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
41.03882,46
42.03385,95
43.05392,11
57.03352,12
57.05768,6
68.04977,18
70.06548,178
80.04995,7
83.03668,7
85.02847,14
98.06046,1000
98.09897,37
113.02382,6
115.93725,6
116.07054,48
144.06587,30

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
39.02305,36
41.03871,336
41.07193,6
42.03384,1000
42.0592,21
42.07366,16
42.13007,11
42.20646,12
42.47552,7
43.01757,25
43.05329,9
43.23712,7
44.23486,7
44.24945,8
53.03779,71
55.01894,22
55.04284,45
55.19409,6
56.04987,37
57.05796,55
68.04935,55
68.2405,8
69.03276,35
70.06531,851
70.1103,10
70.12969,6
70.17073,7
70.20057,5
70.26168,8
70.29362,8
70.53043,23
70.89148,14
71.01253,61
71.03271,7
71.06493,5
71.62257,8
80.04981,35
83.03653,8
84.95747,23
85.02775,38
85.03721,10
95.00977,22
98.06092,293
98.09916,8
98.30255,15

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
43.0196,18
55.01884,8
57.03483,40
59.05039,17
61.02941,10
69.03418,10
73.02993,24
85.02959,43
87.0452,15
97.03045,18
103.04157,15
110.03505,5
115.04095,82
133.05175,239
136.01644,7
153.04252,1000

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
43.01887,52
45.03534,27
47.01388,6
49.02989,7
55.01895,93
57.03471,176
59.05031,44
61.0296,55
69.03474,56
71.01389,35
73.02992,116
85.02935,121
87.04563,43
97.02993,66
103.04038,33
110.03546,30
115.04046,88
133.05158,42
136.01593,99
153.04265,1000
153.08966,18
153.10876,15

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
41.03935,101
41.29136,8
43.01851,164
43.05463,29
44.93185,7
45.03479,186
45.15567,6
47.01443,12
49.03002,19
53.33256,5
55.00917,25
55.01914,357
55.05833,6
57.03489,580
57.07396,6
57.13244,5
57.94313,6
58.04134,9
59.05017,17
61.02973,63
68.01512,7
69.03471,475
71.01434,328
73.02979,267
73.06295,7
73.44064,10
75.04618,21
81.01128,22
82.04071,9
85.02979,230
85.08019,7
85.43252,12
93.00914,27
97.0305,18
98.06147,24
107.03936,16
110.03666,440
110.09257,7
110.96021,7
115.03994,15
135.03214,24
136.01579,1000
136.06072,15
136.07752,11
136.08973,5
136.11542,6
136.22098,9
136.36143,5
140.89733,7
153.04292,293
176.88917,8
204.82991,7

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
80.05222,6
110.07507,6
115.08729,233
115.12823,7
221.10299,69
249.09884,269
249.36379,6
263.11094,9
318.16101,6
346.14767,19
363.17863,1000

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
70.06558,158
81.04457,9
83.06034,22
93.04317,15
110.07243,194
114.05333,6
114.96451,5
115.08746,893
115.12815,28
115.34826,6
115.59487,6
120.05542,20
122.07157,18
161.07299,8
166.062,81
175.77528,7
176.08265,108
204.07677,35
221.10397,1000
221.15749,24
221.18113,22
221.3082,5
221.36417,6
234.13623,6
249.09876,963
249.15823,25
249.1818,21
249.19987,6
249.38097,5
249.5465,8
249.95741,5
263.11287,53
318.15228,10
328.14453,8
346.14913,16
363.17605,122

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
41.03883,10
55.01863,13
56.04945,7
70.06598,471
70.09635,12
81.04517,49
83.06011,42
84.045,195
86.05946,13
93.04336,21
95.0603,35
108.05623,12
109.04048,7
109.06421,13
110.07212,1000
110.11235,26
110.12779,26
110.23392,7
110.2956,7
110.31002,7
110.41519,5
111.05648,13
114.05632,29
115.08716,176
115.14322,7
120.05687,13
121.03864,6
134.07322,21
136.03398,12
137.07168,13
147.05496,6
148.05102,5
148.08804,44
160.08733,10
166.05958,32
176.08276,496
176.15292,20
204.07736,55
221.10367,199
230.14109,6
235.11559,5
249.10116,6

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
56.04949,20
84.08085,1000
130.0862,284

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
42.03421,6
55.05336,8
56.0493,137
67.05414,5
84.08094,1000

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02263,11
41.0384,34
42.03339,26
43.04136,7
43.05428,5
53.03801,13
54.0339,5
55.05412,116
56.04926,1000
56.07766,39
65.0383,13
67.05355,35
68.04952,19
69.05745,40
84.08062,284
84.11623,8

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
43.01758,175
44.04973,6
46.02837,12
60.0443,141
70.02902,272
70.06062,5
74.02391,116
87.05528,452
87.09032,6
88.03966,1000
98.02389,49
99.00803,48
115.05079,30
116.03416,136
117.98261,6
127.95552,6
129.06611,17
130.04998,520
130.09276,6
133.06107,604
133.10497,9
133.92911,10
140.03349,17
157.03325,7
157.05987,6
158.04512,807
175.04697,12
175.06933,8

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
42.03319,18
43.01754,457
43.04304,8
43.05249,8
44.0131,7
44.04896,112
45.04416,20
46.02861,113
53.00215,11
55.93361,10
60.04423,526
60.07367,6
70.02883,458
70.0609,6
71.01234,36
71.92852,5
72.93729,10
73.44527,6
74.02379,679
74.05718,11
84.04343,7
87.05541,521
87.09437,7
87.96813,6
88.03967,1000
88.0755,17
88.9517,5
92.90338,6
97.99284,6
98.02355,123
99.00763,403
104.00963,11
115.05288,18
116.034,266
122.44935,8
130.02471,10
130.04927,21
130.0884,7
132.00114,7
133.01069,14
133.06082,89
138.96364,8
158.04481,18
159.88452,7

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
39.96164,22
42.0328,36
43.0177,1000
43.0431,20
43.40755,6
44.01319,71
44.04886,212
44.99655,36
45.01566,8
45.04538,31
46.0281,213
53.00269,148
54.98622,8
55.01745,13
55.9343,49
57.93034,6
59.97337,7
60.044,205
60.98659,22
62.98308,11
68.04955,20
68.99755,11
70.0286,466
70.06071,5
70.18867,17
71.01268,161
71.04028,5
71.92852,13
72.93688,11
74.02404,410
74.05719,9
77.03793,12
87.05734,34
88.03998,44
92.8996,29
92.94776,11
96.00105,9
98.0241,43
99.00824,105
100.95474,13
102.93781,8
115.00112,12
115.97993,9
116.03402,37
120.95311,28
143.04379,11
158.91443,8

Name: N-ACETYLGLYCINE
Precursor_mz: 118.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.01802,232
43.04343,6
48.04413,14
67.93522,6
72.04454,39
72.08136,11
76.03943,1000
76.08569,15
76.93336,7
77.02296,7
85.96795,6
100.03905,10

Name: N-ACETYLGLYCINE
Precursor_mz: 118.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
43.01776,1000
43.0434,17
43.2443,10
43.37691,6
48.04526,13
56.96426,10
58.06524,37
60.9866,10
67.93385,15
72.04471,10
72.93614,10
73.98983,11
76.03912,163
86.09802,11
89.9383,15
100.114,13

Name: N-ACETYLGLYCINE
Precursor_mz: 118.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
42.03331,58
43.01775,1000
43.04338,16
43.05254,15
43.07303,8
43.10909,9
43.14632,8
43.21684,6
43.23494,7
43.47306,10
43.57255,5
44.96335,8
58.02827,38
58.06507,33
60.04346,15
67.93543,34
72.93583,30
76.03917,40

Name: BIS(3-AMINOPROPYL)AMINE
Precursor_mz: 132.1495236
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-N
SMILES: C(CN)CNCCCN
Formula: C6H17N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
44.04886,132
58.06473,510
58.09341,14
70.06321,34
75.09109,68
86.01684,30
87.09172,27
90.97703,16
98.09614,773
98.15019,8
104.00865,51
115.12264,1000
115.16444,25
115.21266,6
115.33013,5
115.7393,8
132.14933,836

Name: BIS(3-AMINOPROPYL)AMINE
Precursor_mz: 132.1495236
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-N
SMILES: C(CN)CNCCCN
Formula: C6H17N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
41.03783,18
42.03343,62
43.05388,27
44.04895,263
44.07485,6
44.12301,12
44.30903,13
55.93372,21
56.04815,29
58.06473,1000
58.10446,10
58.15546,9
58.19404,13
58.36372,6
58.47002,5
58.77598,12
62.98051,17
70.06438,286
70.12988,8
70.19139,7
70.41243,9
75.08903,39
90.97455,21
97.66893,11
98.09594,944
98.1331,17
98.24905,14
115.12247,17

Name: BIS(3-AMINOPROPYL)AMINE
Precursor_mz: 132.1495236
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-N
SMILES: C(CN)CNCCCN
Formula: C6H17N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03788,74
41.05138,7
41.14701,14
42.03271,690
42.04566,51
42.06726,11
44.04852,1000
44.08408,23
58.0646,859
58.08007,66
58.24128,27
58.62965,36
60.98622,94
62.92895,152
67.93612,231
70.06425,433
70.08913,5
98.09557,54

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
43.01775,131
46.02848,59
60.04439,17
70.02906,115
74.02346,311
85.96237,12
88.03979,844
88.0756,13
88.11449,6
99.00767,8
99.93545,14
101.99576,5
104.00864,8
106.9906,9
116.03461,260
116.22562,5
116.97701,30
129.95766,9
130.05002,172
134.04546,1000
134.10537,7
134.26303,6
134.98769,9
158.00158,6
158.04491,95
175.99504,7
176.05544,38

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
43.01757,209
43.04335,5
44.05,13
44.99646,7
46.02833,208
55.93132,8
56.96527,16
60.04381,31
63.00302,14
70.02903,366
70.06071,8
72.98679,7
74.02393,1000
74.06973,11
75.04425,6
84.95936,7
85.96972,6
88.03987,682
88.07552,10
97.99376,17
98.02329,19
99.00705,57
111.94343,11
116.03438,153
116.06482,6
116.97857,13
116.99199,6
129.94947,11
130.04845,11
134.04487,83
149.00129,5

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
43.01755,1000
43.04268,17
44.99769,19
46.02866,226
53.00266,47
55.01601,13
56.9416,8
60.0445,108
60.98707,58
61.24519,8
70.02902,237
72.93707,9
72.98616,12
74.02356,407
74.05701,7
74.11388,7
74.27251,6
84.95995,5
88.03999,22
88.98095,24
97.99296,14
98.02236,13
99.00669,33
110.9606,9

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
46.02735,31
49.02841,35
55.93424,21
58.03023,16
60.04466,31
61.02834,27
68.04862,60
70.02869,37
72.0435,60
72.13189,9
72.876,8
73.02655,40
73.1624,9
74.02296,68
85.02796,85
86.05674,55
96.04493,127
98.05777,17
104.03364,105
112.03873,47
114.05421,235
115.03603,10
132.06513,1000
132.10862,13
132.22398,14
132.62833,7
132.65234,9
133.04949,208
133.11297,5
133.16109,5
133.74801,22
133.93516,16
142.05055,58
143.03294,11
150.07602,481
150.1211,7
150.29227,7
150.6452,6
150.96419,65
151.53791,9
151.91893,13
160.05944,102
178.06818,27
181.81111,19
196.08179,474

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
41.03837,24
42.03278,41
44.04809,92
46.02724,18
55.01835,72
55.32263,7
55.93309,26
56.04862,31
57.03182,60
58.02758,9
60.0434,74
60.26685,5
61.02828,160
68.05022,115
69.03316,144
69.06359,6
70.02887,33
70.0654,84
70.09252,7
71.01147,74
71.04735,41
71.74875,12
72.04441,1000
72.09058,11
72.09917,6
73.02885,16
74.02352,475
74.05082,11
74.06886,10
74.1227,7
78.03207,15
85.02782,254
85.0633,7
86.05868,14
86.17023,14
87.04479,34
96.04616,52
98.05963,101
102.05463,16
104.03362,47
113.02216,32
114.05517,168
114.54657,13
115.04023,34
132.06563,469
132.12767,5
132.46432,5
133.04905,21
150.07472,26
196.08101,77

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
40.01774,46
41.0384,325
41.06268,8
42.034,324
42.0641,14
43.01764,232
43.05476,125
43.0749,6
43.12312,16
44.04941,290
45.03285,174
53.03889,157
53.36624,24
55.01771,59
55.93459,61
55.95007,7
56.04886,63
57.02086,7
57.03378,138
57.12278,13
59.03766,80
59.43893,12
60.04428,1000
60.07545,15
60.0863,12
60.10246,21
61.02752,107
68.04927,437
68.09387,13
70.02865,156
71.01164,126
71.03552,7
72.04378,245
72.10238,12
73.02909,91
73.04988,7
74.02436,279
80.04921,77
84.04307,14
86.05868,39
94.02718,45

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
43.01797,106
45.03378,111
55.05518,15
55.9351,103
56.03819,6
56.94209,55
60.08124,489
60.11075,7
60.92588,6
60.93696,8
60.98655,7
71.92737,9
72.93757,60
74.95283,13
83.93852,19
84.96159,11
86.90838,9
87.04481,780
87.08051,15
87.09515,9
89.94097,43
90.94875,8
91.81569,5
98.9623,25
98.98496,7
99.93549,30
100.28989,6
100.93259,107
100.95711,25
101.96429,8
102.01463,17
104.96522,15
104.99477,17
107.94875,8
116.92664,14
117.9345,42
118.94317,24
119.97354,9
123.00571,8
128.94058,14
128.96313,25
146.11766,1000

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
43.01793,476
43.0401,9
43.05409,19
45.03368,432
45.05897,7
45.10857,7
55.93485,96
55.94521,45
56.08819,5
56.94261,65
57.10768,6
57.32955,11
57.93424,16
60.08101,487
60.11076,8
60.93795,43
61.08982,8
68.94282,9
69.03201,19
71.92835,23
72.93704,235
77.03842,21
82.06396,12
84.93467,13
85.35119,6
87.04404,1000
87.08094,10
87.12592,7
88.91095,9
89.90639,7
99.93165,37
100.95579,17
104.99304,18
129.1905,6

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
41.03692,19
42.03316,31
43.01752,558
43.04345,22
43.09821,6
44.04956,70
44.99642,81
45.01,5
45.0336,1000
45.05768,98
45.06978,28
45.13597,8
45.40015,14
46.01092,12
55.93444,184
56.94245,177
57.12225,11
57.93458,51
58.06533,869
58.09365,12
58.19995,8
58.2293,7
58.24768,9
58.26629,8
58.33523,5
58.70474,21
59.07267,56
59.12343,16
59.93031,231
59.95459,13
60.0815,175
60.93793,36
60.98767,63
63.90911,6
67.04251,74
69.03203,12
71.92967,76
72.93726,216
73.09441,14
73.13897,9
73.15977,10
87.04294,20
90.94549,16

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
37.33559,14
38.54048,16
42.03324,100
60.22586,8
60.99271,13
87.06332,150
87.10056,8
91.05544,42
105.34261,35
106.05346,16
123.05778,28
136.06178,1000
136.12535,10
136.18718,16
136.33625,8
136.77487,28
137.22602,7
145.09856,31
184.12028,12
201.88583,68
214.91782,39
220.85476,26
226.89834,48
228.89179,41
229.84952,39
230.74062,6
233.04824,22
235.29065,5
238.94634,15
239.90125,6
244.63945,8
247.86643,28
247.89318,42
248.16606,6
270.88271,44
270.90922,22
276.31746,47
276.90073,27
282.89309,71
282.92942,11
283.88901,66
288.42636,61
289.05821,36
292.89,145
292.98209,6
293.91736,38
301.86673,30
301.89856,137
302.89027,87
306.87941,92
307.50373,51
309.32193,6
312.93208,95
313.23468,18
318.86496,5
329.88317,58
330.06248,567

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
34.06064,11
42.03105,35
44.45503,13
60.04424,140
79.51755,40
84.96063,141
84.99899,7
88.63464,8
91.05735,16
91.90462,61
112.40069,8
114.16107,7
128.98602,15
136.0625,1000
136.1242,8
136.18219,42
136.26728,28
137.04623,121
155.89328,34
166.96471,72
173.19484,13
190.93184,82
195.88096,6
197.89339,34
201.88509,257
201.93669,12
201.96636,25
202.89466,22
215.93767,119
219.89789,103
219.91834,9
220.36617,69
220.40812,6
221.81095,32
228.94953,10
232.8303,118
233.12723,32
239.35247,85
239.88017,23
240.85293,83
242.91592,9
247.89011,60
266.37773,30
270.85126,143
275.34753,25
282.28496,15
282.45599,34
284.97856,25
288.94344,54
288.98729,9
289.76151,28
294.8409,154
312.24384,52
320.84274,65

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 72
33.46063,36
36.25016,69
46.99572,416
47.00903,42
47.77164,49
56.96409,610
58.03622,30
70.06461,576
70.12817,15
70.98303,169
72.93832,239
82.61015,15
84.96058,539
91.05491,134
109.61107,107
111.89278,302
112.89696,380
113.90849,1000
114.07198,15
124.89901,771
124.94158,27
131.18848,15
136.06267,605
136.08482,30
140.95808,302
144.09137,44
154.90157,276
154.92218,30
155.89816,291
157.87068,82
170.79396,116
170.86814,266
171.42061,28
171.87559,191
176.86333,30
177.91233,285
179.28896,18
180.9019,229
182.24124,30
182.26729,20
182.89966,349
182.93249,15
189.9399,532
190.0108,18
194.89378,98
195.45203,75
196.91359,157
203.91142,406
204.40323,106
205.07128,124
205.67198,41
216.86304,39
224.92945,230
232.13077,147
232.81153,254
234.35715,612
234.38978,68
238.15708,81
243.82571,116
246.85762,486
246.91784,48
247.91083,193
256.64892,38
265.89429,483
275.93344,326
285.74231,238
285.84218,200
290.84447,240
300.83662,216
300.89166,15
303.23662,113
307.85697,121

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 71
43.01796,24
53.03786,28
55.01596,19
57.03251,22
61.02822,14
69.03312,150
71.04952,17
73.02886,27
80.94804,16
80.97251,14
81.0327,41
84.96041,13
85.0283,307
87.04214,12
97.0284,40
98.98354,749
99.02314,8
99.04404,61
99.31485,6
103.03686,24
109.02857,901
109.06909,13
127.03923,1000
127.09923,6
127.18298,10
127.23001,6
127.25469,6
127.30689,6
127.47312,7
127.88539,8
128.04229,35
145.04942,190
145.207,7
145.31245,6
146.0536,35
147.96238,8
163.06156,6
164.9496,19
164.99731,16
171.00285,31
176.99212,14
179.0116,16
179.93174,18
185.24085,5
187.08055,12
188.88089,6
188.99573,8
194.95899,17
195.00483,25
196.90206,28
196.96743,13
201.88744,16
207.00454,125
214.90861,17
219.79897,7
219.93907,21
220.86144,8
224.91798,16
225.0163,270
225.0747,9
225.35086,13
228.90667,16
239.84257,23
242.80417,9
242.87857,19
242.9851,8
243.02664,723
243.08803,9
243.44029,9
243.4674,6
260.94743,8

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 65
37.02748,9
43.01635,37
53.03956,39
55.30475,6
57.0335,75
61.02738,15
68.99467,27
69.03297,341
69.06621,6
69.15593,6
70.0372,10
71.01316,16
71.04871,33
73.02923,32
74.03176,11
80.97301,23
81.03371,199
81.28817,5
85.02833,420
85.34125,12
87.0446,15
89.02116,29
91.03362,7
97.02827,21
97.04652,11
98.98393,1000
99.02103,15
99.04531,23
99.08559,6
99.22807,11
99.25181,6
99.30722,5
108.48556,9
109.02852,808
109.08337,9
109.16549,7
109.55562,7
127.03914,540
127.0819,8
127.26528,7
127.2888,10
127.77855,9
134.89515,20
135.89884,25
140.99215,10
145.04893,30
146.44216,29
153.91233,14
157.89602,20
158.93056,20
167.88762,14
170.86138,23
170.93095,7
176.99242,42
178.89936,20
178.93963,9
179.01209,35
199.86049,18
200.916,20
204.92406,5
207.00615,30
212.95514,6
225.01625,45
225.48129,5
243.02443,31

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 71
41.03834,60
41.11698,6
41.12726,6
43.01744,95
43.05491,8
45.03326,115
45.09416,9
53.0015,22
53.03853,257
53.0668,6
55.01653,56
56.9631,11
57.03397,110
58.96002,34
59.07271,18
61.02726,24
61.34533,12
62.96261,16
67.01717,14
69.03363,338
69.06638,5
69.20795,5
69.21981,6
70.94128,46
71.01257,79
73.02804,67
74.93153,6
78.99675,19
80.97346,416
80.99931,15
81.03372,351
81.33204,6
85.0283,452
85.0622,10
85.07823,7
85.47079,12
90.90331,30
96.92565,15
97.02921,156
97.04892,6
97.51824,9
98.98386,1000
99.02057,9
99.04497,61
99.13762,14
99.15993,6
99.16894,16
99.19643,7
99.21759,11
99.36608,5
100.94853,14
104.90037,6
106.99173,7
109.02761,104
110.88373,12
111.8919,8
118.92008,22
127.03874,34
134.93947,14
136.88342,19
136.93135,24
141.90906,21
158.98548,10
160.90949,11
161.1957,15
176.99699,11
194.90371,5
202.8613,19
216.86336,27
222.86721,12
234.84196,13

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
81.04371,8
83.06039,32
84.95983,69
108.05508,105
109.04011,116
126.06574,1000

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
40.96922,78
43.02727,18
45.17577,9
54.03357,143
54.05035,14
56.04921,222
56.96475,56
57.93478,33
67.02819,27
71.02402,148
81.04465,431
82.02791,384
82.05444,7
83.06041,718
83.09326,13
83.10875,12
83.17845,8
83.32112,5
84.93691,15
84.9597,81
84.97861,6
102.94521,29
108.05626,162
108.12188,7
108.57551,8
108.71677,8
109.03981,1000
109.09389,15
109.10478,7
109.1329,11
109.29723,6
110.04033,57
126.06533,561

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
54.03343,1000
54.07365,16
54.15289,17
54.16682,6
54.20148,15
54.30133,19
56.01219,54
56.04926,528
56.07723,14
56.25431,7
56.96556,49
59.92963,24
66.03272,17
69.00755,97
71.02426,64
82.02941,36
109.03967,21
109.24583,21

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
56.04992,10
60.08128,452
67.05463,9
84.0814,643
86.09684,7
102.09154,5
130.08693,760
144.13861,32
189.16044,1000

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.03856,5
56.04972,23
60.08119,142
67.05466,28
69.07024,6
74.02427,9
84.08122,1000
85.06541,15
86.09657,6
130.08677,102
144.13855,30
189.16053,11

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
41.03875,138
42.03377,70
43.01783,13
43.04166,18
44.04954,44
45.05736,77
46.0285,12
54.03437,5
55.05453,72
56.04983,533
57.03352,8
57.0701,52
58.06548,107
59.07319,31
60.08121,237
65.0389,24
67.05468,282
68.04976,9
69.05795,51
71.0494,6
74.02419,21
82.06551,17
84.08142,1000
85.06524,16

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
98.98193,29
112.05058,1000
112.09061,17
112.14931,9
112.21166,6
112.24497,8
112.28869,13
112.38841,5
178.06298,15
217.86069,7
218.93466,12
246.90043,10
275.98969,11
306.05023,88

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
69.03357,42
85.03656,13
94.03974,39
98.98244,59
107.06341,13
112.05066,1000
112.09008,16
112.36629,10
112.47684,5
112.84566,7
145.00505,21
147.05486,18
178.05972,110
178.24702,8
185.00497,16
195.00448,22
215.01416,18
234.8709,11
304.46327,6

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
64.97895,68
68.01169,13
69.03438,21
69.04474,122
69.11519,8
69.14698,6
94.04011,69
95.02269,120
98.98353,29
112.05061,1000
112.09023,14
112.11598,5
112.41433,5
112.46592,19
116.97984,20
123.05507,10
150.06286,25
196.85234,10
227.87699,10

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
43.01827,6
57.03511,20
69.03349,9
232.02238,11
243.08681,79
341.12125,9
359.13962,23
377.14718,1000

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
45.0337,50
57.03494,45
61.02894,95
69.03495,84
69.05048,6
71.0159,14
71.04886,107
81.03293,48
91.30792,7
99.04583,28
99.33965,8
117.06581,8
172.08642,24
243.08799,1000
243.17061,12
243.3256,11
243.39378,20
243.52296,15
243.55554,20
243.74063,9
252.10626,34
288.12793,29
316.13705,12
359.13575,83
359.89219,22
360.06773,14
377.1463,548

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
43.01839,189
43.05458,218
45.03466,76
45.05031,8
57.03355,387
57.13176,10
59.04982,77
61.02888,179
61.10707,10
69.03414,270
69.07911,6
71.04989,36
73.17748,23
75.04516,75
75.06312,9
81.03332,252
87.04579,24
99.04341,77
108.04566,69
160.10043,9
170.07297,173
170.11406,6
172.08822,902
172.14119,6
172.34118,13
182.07249,37
183.07496,23
183.09508,70
183.91584,14
187.81434,24
196.08501,26
198.06663,1000
198.11878,13
198.197,15
198.43678,12
198.45149,38
214.93951,76
216.08196,45
226.05753,42
228.09907,27
243.08618,459
264.90947,59
273.78695,7

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
65.03726,18
68.9426,7
69.03148,12
91.05362,348
91.09651,8
94.06454,10
97.93282,8
107.04835,17
108.07968,17
109.06293,28
112.04917,8
118.06291,35
119.04744,373
119.08961,9
136.07474,1000
136.11936,20
136.13661,10
140.95093,6
154.0417,7

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
42.04146,9
59.07194,16
64.53675,13
65.03703,12
77.03665,5
79.98157,13
84.07851,6
91.05302,1000
91.08985,19
91.11311,7
93.05462,6
94.03868,6
102.04504,11
107.04794,93
109.06332,23
117.05503,19
118.0644,34
119.04794,101
119.07047,13
136.07421,78
136.09537,5

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
39.02169,54
41.03715,97
41.05068,7
42.03218,17
43.01611,38
43.0404,93
51.02056,20
53.03752,12
55.01556,79
63.02124,27
65.03757,1000
65.08124,9
65.26126,11
65.27107,6
65.38438,15
65.47757,6
66.04425,17
67.24954,7
68.94143,19
77.03748,277
77.0701,6
78.03131,26
79.01628,13
79.05278,66
82.14463,5
91.05318,667
91.08989,8
94.04066,29
95.04631,5
107.04797,260
107.0881,8
107.29388,7
107.98195,21
117.0547,34
119.04712,30

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 142.0263704
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
44.04874,1000
44.07466,27
56.94145,85
97.96817,251
100.93062,57
113.96377,9
142.02774,13

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 142.0263704
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
42.03269,14
44.04878,1000
44.08395,15
44.17859,6
55.93365,18
56.94174,270
72.93648,34
97.96806,42
100.93129,34
118.939,11

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 142.0263704
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.0325,45
43.04082,20
44.03124,12
44.04883,1000
44.0719,31
44.13325,11
44.47472,5
45.03246,10
55.93389,102
56.94164,196
57.63891,15
64.97882,10
68.94219,12
72.93621,65
80.97207,126

Name: O-ACETYL-SERINE
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
36.6503,9
42.03321,154
42.28757,9
43.01744,205
43.10261,8
60.04419,631
60.07357,12
60.13218,6
60.26158,15
60.36683,10
60.99208,23
70.02899,304
70.58511,7
84.0798,110
84.09732,8
85.08382,98
85.33182,7
88.0393,844
88.09301,8
88.18817,11
88.9844,23
91.90218,6
102.05573,91
102.6237,7
106.05044,1000
106.08853,12
106.59372,10
106.86303,9
130.0521,93
130.08372,14
131.03312,127
131.08843,92

Name: O-ACETYL-SERINE
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
41.03828,39
42.03339,271
42.06414,6
43.01812,80
43.34763,11
45.03307,53
46.03051,19
47.03217,35
56.04942,124
56.2413,22
60.04423,1000
60.0756,24
60.16721,19
60.26697,14
60.28856,11
60.46135,20
60.67228,23
62.93514,43
64.9267,65
64.94398,5
68.05943,31
70.0288,738
70.16535,7
76.79702,11
82.63428,6
84.04442,104
84.06269,6
84.08139,13
85.08552,134
88.03928,511
88.08846,6
88.19615,5
101.00792,44
106.04968,209
130.27005,26
131.03464,28

Name: O-ACETYL-SERINE
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
42.0339,631
42.95655,16
43.0175,1000
43.04793,27
44.99229,84
45.01454,6
56.049,171
56.25995,40
56.48389,33
56.75885,32
57.0525,35
58.93935,136
58.97112,10
60.04404,884
60.08638,11
60.21729,50
68.05819,164
68.07389,14
69.05212,33
72.93922,14
78.95215,168
84.08152,205
85.08465,148
88.23938,9

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
43.01717,20
57.03165,6
60.08042,196
60.11029,5
85.02772,46
102.09049,71
103.0384,180
103.07744,5
162.11171,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
41.03808,17
43.01732,749
43.05161,23
45.05694,16
57.03319,283
57.06193,9
57.07289,5
58.06415,38
59.07235,70
60.08037,974
60.11009,27
60.19354,16
60.23824,5
60.39576,6
60.49912,5
61.02733,47
85.02787,756
85.06378,15
85.52417,5
102.09151,453
102.14493,12
102.15553,6
103.03854,1000
103.09216,24
103.14169,5
103.31134,7
162.11211,333

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
41.03774,21
43.0171,1000
43.04185,35
43.11522,5
43.17413,8
43.35219,6
43.62625,9
44.04836,89
45.05649,263
45.10973,6
54.93577,8
57.03325,161
58.0648,668
58.30819,7
58.3744,8
59.07265,268
59.10588,5
60.08023,400
60.11004,10
61.02879,51
61.6473,6
85.02781,37
102.0903,58
151.53729,5

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
43.01734,10
60.04261,53
69.06833,17
84.07941,1000
84.11479,30
84.15376,10
84.18531,6
84.48198,5
85.06341,25
101.10492,26
126.09065,145
129.10115,946
129.14461,32
129.18787,6
129.22769,5
129.24712,7
129.42535,8
129.67832,6
130.08515,360
130.12592,13
130.14574,8
147.11111,200
147.15795,7
153.0995,58
154.08241,16
171.11395,43
172.09457,86
172.55831,5
180.90567,25
189.12262,371

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
43.0163,21
56.04872,30
69.06854,18
74.02174,14
84.07952,1000
84.11517,39
84.29369,5
85.06239,27
86.05913,14
102.08857,6
126.08776,9
129.10085,143
130.08537,116
147.11058,23
153.09935,6

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
41.03689,37
42.03285,85
42.22784,5
43.01653,82
43.04205,12
46.02722,8
55.05233,32
56.04832,414
56.07673,11
57.06946,16
60.04486,7
67.05337,70
68.04938,8
69.05588,14
84.07941,1000
84.11511,36
84.1375,13
84.35149,8
84.47945,5

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
43.01794,8
53.03836,5
79.04453,12
104.05305,5
106.04056,12
117.04568,12
118.0525,7
133.05402,15
136.03935,8
162.03056,5
163.05161,7
164.03777,17
168.03142,62
181.0624,1000
181.11382,38
181.17109,6
182.0634,8
192.03139,7
210.04246,37
227.06819,44

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
54.03489,21
63.02417,38
65.04036,106
65.05643,5
68.05009,20
72.9401,14
74.02515,13
75.02383,11
77.04238,11
78.04698,34
79.04238,21
79.05696,13
90.03519,164
90.32159,6
92.0271,9
92.05273,24
93.03495,14
94.04156,19
102.03528,8
104.0148,22
104.05102,88
105.03406,9
105.05903,119
106.04296,166
106.06575,26
107.05272,9
108.04602,25
109.03062,6
117.04659,393
117.34669,6
117.89412,5
118.05258,67
119.06217,16
120.01967,19
120.04527,46
120.05679,26
121.04004,28
122.0385,28
122.23141,6
133.05393,288
133.09867,8
134.06246,38
135.05657,74
135.06763,59
136.04108,106
136.17931,5
148.03991,14
164.03713,92
168.0309,247
168.20091,5
181.063,1000
181.13124,13
181.22165,5
181.48351,7
192.03385,19

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 125
39.02352,50
43.04235,69
43.05593,8
44.14114,7
53.03915,105
55.02028,45
61.53263,28
62.01647,72
63.02437,764
63.05423,13
63.17267,18
63.31532,9
63.42789,7
64.01965,204
64.04951,7
65.03981,796
65.07023,13
65.11508,21
65.1847,18
65.275,11
66.03569,25
66.04685,225
67.03015,18
75.0244,21
75.47653,6
77.03956,157
78.03364,46
78.04749,394
78.31034,7
78.36237,5
79.01891,14
79.04313,177
79.05448,123
79.41477,13
80.02667,29
80.05091,256
80.06235,206
80.09747,12
80.34342,6
80.37137,5
80.40267,5
81.05862,25
82.06574,65
82.96175,21
89.04035,146
89.87886,27
90.03533,1000
90.07407,11
90.08721,7
90.25482,13
90.30508,13
90.46975,7
90.53654,14
90.8408,7
91.0434,82
91.05539,145
91.11257,5
91.19882,9
92.02748,158
92.05091,178
92.06266,75
93.03332,83
93.06564,6
93.88289,11
94.0435,289
94.08055,7
94.85842,8
95.0482,9
104.05115,769
104.10589,10
104.13459,21
104.223,12
104.36139,14
104.59225,15
104.81981,11
105.03451,137
105.0584,269
105.10453,6
106.0436,273
106.06664,485
106.15364,10
106.33408,24
106.83225,8
107.05068,428
107.07362,69
107.09033,15
107.68512,15
107.75364,9
108.04317,11
108.06849,18
109.0286,28
109.05259,30
109.54648,5
115.44266,7
117.01424,18
117.04754,308
117.65588,10
118.05647,161
118.15392,5
118.43755,9
119.06242,66
120.04664,47
120.05763,46
120.2404,11
121.02741,110
122.03849,438
122.08009,9
123.12656,37
132.04448,73
133.05414,43
134.06272,337
134.12689,8
134.1591,7
134.42082,13
134.86846,28
135.02176,10
135.06935,356
135.10533,7
135.14056,21
136.03758,29
136.42644,13
145.04068,16
150.01714,44
168.10367,9
168.66277,11

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
115.0561,9
117.05634,19
118.06499,5
130.06488,228
132.08058,22
142.06326,30
143.07472,11
144.04227,10
144.08075,19
146.06431,37
159.09168,463
159.13959,8
160.09151,20
170.06213,39
174.08894,10
184.07659,42
187.08685,140
187.13752,5
187.31503,7
188.07077,969
188.14137,17
188.15624,10
188.27131,6
188.35666,7
188.4243,6
188.44099,5
189.07106,6
190.38393,6
201.10208,1000
201.17617,22
201.20491,6
201.36892,7
201.52786,6
201.78288,9
205.09751,218
205.4921,6
211.08767,16
229.09646,52
229.56427,8
229.72756,6
230.07741,6
247.10734,33

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
42.03459,10
43.01848,10
77.03806,26
88.03976,24
89.03827,16
115.05528,11
118.06543,66
127.05134,6
129.05579,16
130.06439,173
132.08149,215
132.12465,6
142.06449,32
144.08115,55
146.06048,294
146.10716,6
146.17944,6
158.08356,28
159.092,1000
159.1395,25
159.17274,8
160.07309,50
160.09532,18
169.07541,14
170.05903,137
183.08974,6
184.07153,28
186.08862,12
187.08621,49
188.07109,670
188.12278,17
188.19902,6
201.10277,92
229.0952,21

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 79
43.01665,47
53.0015,28
53.01185,7
77.03841,95
88.03955,8
89.03882,40
90.0457,39
91.05456,193
92.04934,14
93.05548,36
93.28974,6
103.05442,103
104.04796,19
105.0714,92
106.06437,16
115.05462,847
115.11273,18
115.15301,5
116.04891,97
116.07221,9
117.05829,538
117.09439,17
117.19864,10
117.23626,5
117.25907,16
117.39271,6
118.06573,1000
118.10834,22
118.22566,11
118.31475,8
118.34119,26
118.43163,10
118.44332,7
118.5265,9
119.03775,6
127.05427,45
127.64985,7
128.05086,69
129.07103,15
130.06555,822
130.10742,20
130.26997,11
130.3493,11
130.56361,10
130.61126,13
131.97722,7
132.08131,813
132.11417,27
132.23492,14
132.36855,8
132.40478,20
132.42036,13
132.95272,8
133.06426,5
140.04985,72
141.17742,13
142.06544,387
142.39711,7
142.42666,6
142.81293,10
143.07254,433
143.25774,10
143.29746,5
144.04221,25
144.08019,202
144.74618,9
145.57507,8
146.06081,296
157.07508,14
157.59023,16
158.08339,57
159.09107,286
167.54224,7
169.04951,7
169.07397,57
170.05966,239
170.09909,7
170.78408,7
183.09545,11

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
53.03674,11
78.03296,61
80.04881,113
106.02807,30
122.02262,6
124.03837,1000

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.03762,6
51.02204,20
53.03806,120
78.03264,713
78.07943,25
79.04017,15
80.04861,1000
80.08269,40
96.04293,24
106.02811,63
122.02125,11
124.03829,449

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
44.99549,10
50.01358,67
51.02162,258
51.16981,10
52.01724,293
52.02988,227
53.0239,26
53.03756,869
53.06541,28
53.07587,21
68.04755,15
78.03262,1000
78.06545,30
78.08014,28
78.24671,5
79.04091,182
80.04897,585
80.08351,12
80.26617,7
106.02671,9

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03377,7
44.04493,33
58.05971,8
59.04345,5
69.06474,137
86.09095,1000
86.1269,45
86.13962,38
132.09547,12

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
41.03405,219
41.05855,9
43.04957,39
44.04484,526
44.07046,16
44.07977,10
44.75182,7
45.02901,67
46.98237,18
53.03199,17
55.04834,38
55.93012,19
56.04545,51
57.05235,161
58.0601,82
58.95543,16
59.04339,9
67.92913,9
69.06478,967
69.09639,26
69.20643,5
69.22324,5
69.42576,6
71.06589,9
79.04963,17
86.09078,1000
86.12726,27
86.16936,6
86.30037,5
86.31421,7
90.97132,8

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
39.0193,142
41.03458,421
41.05862,12
42.02904,49
43.03709,51
43.0487,21
44.04506,824
44.08017,17
44.08709,8
44.14307,6
44.20684,9
45.02913,190
46.31482,13
47.00706,64
47.02063,8
53.0334,56
55.05008,28
56.04477,1000
56.08566,8
56.93773,21
57.05274,355
57.08175,6
57.09572,11
57.33698,7
58.02388,28
59.04801,22
67.04916,10
67.26389,5
69.06299,26
70.05879,30
70.52448,7
86.0922,51

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
41.03794,18
41.32469,5
43.01755,196
43.0431,5
44.99718,15
45.03311,266
45.0541,6
45.07027,8
58.06579,18
68.0489,27
69.03304,346
69.06495,7
69.16451,5
71.95391,20
86.05993,348
86.09538,7
87.04378,1000
87.08035,37
87.10277,12
87.27471,10
104.07045,77

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.03837,351
41.06503,6
43.01785,252
43.041,20
43.05274,36
45.03335,1000
45.05289,52
68.04915,28
69.0331,394
69.08647,7
71.08438,6
86.05929,49
87.04342,192

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
39.02214,437
39.04602,23
39.18305,29
41.03842,626
41.05198,34
42.03258,107
43.01754,293
43.04129,108
43.08186,6
43.1594,23
43.22567,8
44.05035,79
44.99719,184
45.03326,1000
45.06699,6
45.32444,28
56.05135,37

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
42.03314,59
43.01775,13
60.04414,1000
60.07358,26
70.02821,57
88.03872,77
106.04998,39

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
42.03337,402
42.05808,9
43.01757,62
44.99617,12
60.04399,1000
60.07291,26
70.02869,8

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
42.03317,1000
42.05724,19
42.28866,10
42.47525,17
43.0173,159
43.04146,104
44.99614,213
45.02141,6
46.02749,32
47.01221,17
49.98665,28
49.99411,12
59.03552,53
60.04418,238

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
42.03298,6
52.01883,7
67.02842,7
68.01233,6
69.0444,52
94.03959,40
95.02346,149
112.05039,1000

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
40.01752,22
42.03337,92
52.01754,80
67.02895,113
68.01298,108
69.04465,195
69.07513,5
71.02397,14
94.04011,169
94.07648,5
95.02361,1000
112.05046,288

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
40.01789,471
40.04234,14
41.01291,14
41.02534,11
42.03347,268
42.05727,6
42.15868,6
43.02856,64
44.01293,22
52.01765,1000
52.04485,23
52.05634,27
53.01278,12
66.02211,9
67.02891,318
67.05986,7
68.01302,200
69.00806,11
69.04409,69
71.0238,16
94.03986,29
95.02367,258
95.06093,6

Name: CYSTEINE
Precursor_mz: 122.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S
Formula: C3H7NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
58.9942,260
71.9397,19
76.02121,1000
76.05514,7
76.21305,24
76.24637,6
76.40276,18
76.92775,42
80.9408,278
80.97494,12
86.98961,93
87.34837,9
94.95498,96
104.07069,54
105.00054,114
105.31286,16
112.96803,131
113.00078,9
121.96991,62

Name: CYSTEINE
Precursor_mz: 122.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S
Formula: C3H7NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
58.99451,1000
59.02325,10
59.03479,9
59.18707,10
61.0091,50
71.93955,21
76.02068,313
76.31024,9
79.68258,6
80.93938,68
81.08122,8

Name: CYSTEINE
Precursor_mz: 122.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S
Formula: C3H7NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.04124,205
43.0679,10
43.16619,16
43.98236,63
54.93711,38
57.98694,98
58.17282,6
58.99464,1000
59.02447,13
59.03479,16
59.17905,14
76.0219,41
82.96074,73
82.97897,7

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
44.04894,850
44.07527,13
44.0845,11
76.00129,15
84.93739,9
84.96014,749
85.00805,5
85.10373,5
85.51303,10
85.94529,35
87.42433,5
108.01136,491
108.06604,13
108.41732,8
108.99523,30
121.95986,12
126.0222,1000

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
40.96981,175
41.19232,9
42.03292,55
43.98367,67
44.04905,1000
44.08425,19
44.1259,8
44.23459,6
44.37575,14
44.39764,16
44.45215,7
53.93828,44
55.05457,66
56.96393,144
57.09963,9
64.96949,58
78.98312,55
84.95959,216
85.96203,18
126.02187,18

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.96163,91
40.96955,257
41.2055,38
42.03379,129
43.98304,25
44.0492,1000
44.08334,18
47.96619,119
47.98543,6
56.96345,65
63.96118,150
64.96906,122
67.9339,158
78.98349,52
80.96281,66
81.23818,14
82.41057,31
84.95979,78

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
70.06465,571
70.09632,10
70.15617,6
70.41982,6
70.50003,5
88.07512,22
96.04243,14
97.07541,29
99.04045,9
106.99097,23
112.97909,12
113.07055,615
113.11158,15
114.05446,156
114.92875,15
115.0862,125
116.07002,186
116.38336,9
130.10009,16
134.93113,11
141.06622,27
142.04593,8
158.00689,5
159.07641,1000
159.12432,24
159.20305,5
159.25877,5
159.28164,7
159.54033,5
159.56341,5
159.647,13
161.04096,6
176.10161,21

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.05273,33
44.04936,12
70.06482,1000
70.09675,28
70.10908,31
86.01911,18
113.0709,207
113.13745,5
114.05524,24
116.07068,8
116.97605,16
159.07683,16

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
40.96919,16
43.05365,127
53.03623,10
55.0166,12
60.98646,22
68.01074,16
70.0646,1000
70.09634,20
70.10936,17
70.14565,8
70.16202,9
70.25609,10
70.34839,5

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
95.02394,9
112.0509,1000

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
69.04471,8
94.04034,10
95.02416,15
112.0508,1000

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03873,11
42.03377,28
43.01778,7
52.01811,15
55.01822,18
57.03407,23
61.02861,8
67.02931,30
68.01354,25
69.03297,10
69.0448,150
71.01269,15
71.02327,12
73.02932,7
85.02969,10
94.04043,146
95.02437,398
112.05102,1000

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
133.05033,7
137.04677,1000

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.01836,8
57.03383,12
110.03562,10
115.03951,6
119.03611,9
133.05129,6
137.04698,1000

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
41.03906,8
43.01816,11
45.0339,10
55.01815,23
55.0298,41
57.03427,28
61.02944,10
67.02988,8
69.03381,14
71.01329,11
73.02878,12
82.04075,51
85.02928,6
92.02472,6
94.04098,113
110.03575,236
119.03592,187
120.02004,13
137.04722,1000

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
43.05419,28
44.01289,67
46.02852,50
53.0377,58
53.12308,9
53.52876,9
54.03395,26
55.01812,306
55.05724,6
55.51713,20
56.04995,40
56.96342,12
58.06483,12
60.04419,89
68.04899,126
69.03528,28
70.06453,17
71.04904,39
72.04473,31
73.02831,87
78.03262,32
86.06003,1000
86.0856,27
86.11047,12
86.12675,13
86.39115,6
86.43211,14
90.98856,24
91.03161,10
91.16756,6
96.04519,54
97.02846,18
114.05669,633
114.29784,9
114.30904,9
114.39452,16
114.77389,8
114.84105,29
114.85953,9

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
43.21055,6
44.01337,97
45.03215,90
53.03884,131
53.18104,7
53.19624,9
55.01817,1000
55.05719,26
55.09295,9
58.06436,96
58.09661,6
60.04469,167
68.05013,490
68.08153,7
68.19105,7
68.34961,16
69.03493,122
69.23427,11
71.04974,63
72.04386,93
73.0289,186
73.22938,13
78.03396,33
78.04763,6
84.04378,92
86.0601,543
86.22723,16
86.9529,79
86.98003,8
87.20053,11
89.60504,11
90.90413,61
96.04499,40
97.02587,78
114.05298,78

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
39.02299,100
41.03763,971
41.05785,12
43.01735,477
44.04955,475
45.03161,69
46.02741,45
53.03976,330
55.01768,1000
55.05324,20
55.16562,24
55.20683,72
55.34509,40
56.0492,241
59.12076,72
60.98541,72
66.03362,75
68.0498,247
69.03208,211
90.90413,113

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
78.03297,16
92.04993,22
94.06513,96
120.04457,5
137.07136,1000

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
41.03835,19
42.03285,13
44.01281,11
51.02356,11
52.03018,11
53.03823,51
65.03829,40
67.05428,59
68.04923,7
77.03805,19
78.03358,138
79.04185,40
80.04964,15
92.04933,396
92.08561,13
93.05711,71
94.0649,1000
94.11646,43
96.04504,7
106.02808,14
108.04456,11
110.05895,13
119.06071,18
120.04537,15
137.07088,567

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
39.02248,162
40.03052,30
41.03843,372
42.0191,16
42.0334,179
44.01287,48
44.45675,7
50.01457,24
51.02273,581
51.0509,16
51.06889,15
52.017,48
52.03055,528
52.05849,10
52.06916,8
52.27792,6
53.02467,11
53.03851,600
53.06665,18
53.07677,11
54.03325,28
55.01797,17
64.01694,7
64.66575,6
65.03857,1000
65.06936,26
66.03392,281
66.04511,239
66.08568,5
66.13285,5
67.04121,225
67.05292,141
68.04901,62
76.0181,19
77.03801,44
78.01416,6
78.03359,883
78.06733,18
78.0809,20
79.04177,890
79.07592,27
79.09762,9
80.04979,245
80.08392,7
90.03349,14
91.04142,11
92.04948,516
92.08533,8
93.05743,395
93.10663,6
94.05272,31
94.06507,498
94.10198,10
94.57603,6
106.02767,6
110.06189,9
119.05773,14

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
65.01303,15
68.01293,412
68.05675,6
69.008,62
69.02354,5
70.94332,12
72.98734,23
74.93051,29
86.02386,43
95.06695,7
111.01885,702
111.19525,8
114.96556,13
115.93946,91
116.97704,17
117.34494,15
139.01401,1000
139.05929,24
139.10438,10
139.12769,8
139.14127,11
139.60378,5
156.96047,33
157.02422,494

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
53.93914,49
56.94236,22
68.01331,1000
68.04552,16
68.06204,10
68.29775,9
69.00913,105
69.99326,94
72.98607,59
74.93164,14
89.03757,7
90.90492,9
93.00881,66
111.01902,614
111.05936,12
111.18682,6
111.97118,16
120.95312,12
138.90415,18
138.95266,38
139.01536,14
139.15378,17
157.02392,51

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
40.01799,127
40.1022,8
44.0129,73
44.32025,6
51.93934,13
53.93888,33
55.0293,23
55.93482,6
56.96412,17
60.98672,23
61.92731,13
65.01294,31
67.02959,32
67.7992,29
68.01319,1000
68.04484,18
68.0707,6
68.99732,43
69.00863,115
69.42807,6
69.99294,188
70.40721,13
70.94237,40
81.95867,15
82.9607,23
92.04553,10
93.00791,59
102.0408,8

Name: PYRIDOXAMINE
Precursor_mz: 169.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CN)CO
Formula: C8H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
80.04957,15
82.06524,31
96.079,12
106.06468,20
123.06697,9
124.07367,11
134.0603,166
151.08605,190
151.75606,5
152.07065,1000
152.11631,21
152.18007,8
152.2144,15
152.39347,6
152.47657,7
152.72934,6
169.09726,65

Name: PYRIDOXAMINE
Precursor_mz: 169.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CN)CO
Formula: C8H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
41.03838,14
55.05275,19
65.03874,15
77.03838,73
79.05539,29
80.04922,18
81.04381,14
81.05687,45
92.04872,8
94.06436,40
96.08065,45
106.0644,172
122.06141,18
123.0681,28
124.07544,121
125.37121,7
133.0759,13
134.0603,1000
134.10451,35
134.35126,8
134.44719,7
134.65737,9
135.29462,8
150.05147,15
151.08549,98
152.07067,253
152.36873,7

Name: PYRIDOXAMINE
Precursor_mz: 169.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CN)CO
Formula: C8H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
39.02262,114
41.03823,77
43.01821,66
51.0222,80
52.01786,39
53.00184,44
53.03864,172
53.06934,6
54.034,68
55.06475,29
56.05047,77
65.0392,40
65.11636,5
66.04632,93
66.0761,11
67.04069,29
68.65118,13
77.03842,1000
77.0717,13
77.23901,6
78.03347,58
79.05415,110
80.04984,128
80.15457,6
81.05714,93
91.04121,34
91.05489,37
94.06407,172
94.31002,5
96.07914,25
104.04947,48
104.99288,18
106.06538,127
106.23873,6
107.07309,71
107.16117,6
109.0539,25
117.05759,26
118.04965,31
123.06717,24
134.06089,133
134.31426,11
135.06828,14

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
71.05153,7
119.03565,8
136.06305,1000
136.10791,38
136.12501,37
252.1117,62

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
45.03438,5
67.02974,6
73.02897,23
92.02469,6
119.0365,12
136.06309,1000
136.10744,37
136.12495,39

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
43.03026,13
45.03449,46
53.03861,6
57.03359,17
59.05151,6
65.01405,6
67.02938,6
71.05211,6
73.02885,28
82.04022,9
92.0254,24
94.04094,50
109.05323,21
119.03699,211
136.06286,1000
136.10786,38
136.13811,12

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
72.93673,5
81.03335,1000
81.06782,12
81.09092,6
81.10967,7
81.15447,6
81.1628,5
81.18488,12
81.23799,6
81.30782,6
113.03486,20
191.18037,6
193.06056,13
203.10697,7
234.9942,7
237.87658,10
250.8819,14
253.86874,10
254.91432,6
274.90299,14

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
53.04084,6
81.03332,1000
81.08082,12
81.091,7
81.10344,6
113.03452,28
161.87443,8
226.94413,9
236.87816,21
246.87414,6

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
53.03847,173
70.02918,18
71.08566,8
81.03291,1000
81.06713,10
81.08081,6
81.25375,6
81.52849,8
84.95971,18
113.03425,17
149.91755,6
158.91309,9
164.87631,13
281.80302,13

Name: LAUROYLCARNITINE
Precursor_mz: 344.2795347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
60.08103,38
85.02827,215
144.10194,6
183.17438,17
285.20589,81
344.28105,1000

Name: LAUROYLCARNITINE
Precursor_mz: 344.2795347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
57.03374,5
57.06982,14
60.0809,134
71.08574,12
85.02921,1000
95.08541,11
109.10153,9
144.10211,26
183.17505,41
201.18539,7
285.20608,65
344.27943,185

Name: LAUROYLCARNITINE
Precursor_mz: 344.2795347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
43.05434,31
55.05442,7
57.03368,51
57.0698,57
58.06531,8
59.07306,6
60.08093,88
67.05442,7
71.08566,16
81.07009,7
84.08127,13
85.02918,1000
95.08552,9
129.0787,6
144.10199,17

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
69.03418,19
81.03446,11
97.02859,1000
97.06616,12
97.0803,6
134.87477,6
153.04111,265
195.00232,25
213.01323,112
214.91198,14
305.87226,13
346.98569,7
365.0462,44

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
41.03816,11
49.94512,8
69.03346,12
70.06362,15
81.03162,5
89.95725,6
97.02866,1000
97.16911,7
97.22679,5
98.27478,10
136.01368,27
153.04016,333
153.24071,8
153.2672,5
164.94587,6
213.01856,16
216.92423,5
228.8488,7
263.82195,11
264.92544,21
299.8551,6
305.87166,7
320.89284,12
333.8439,19
364.82678,6

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
41.03836,127
69.03225,144
69.10401,6
69.27449,5
69.38635,6
80.97228,34
81.03519,11
97.02833,1000
97.08509,8
97.1823,8
97.24392,8
97.38863,10
97.50146,9
97.52854,10
98.98303,53
99.0417,6
110.03378,35
136.01377,165
153.04046,299
153.0859,7
153.39991,5
155.00094,33
166.95384,34
282.88077,6
290.92122,6
314.80467,24

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
70.06568,1000
70.09771,29
70.11037,31
115.08721,57
116.07161,331
116.11285,7
116.12868,9
133.09829,13

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
43.05455,9
68.04973,7
70.0654,1000
70.11018,34
71.05067,5
74.02415,5
116.07078,10

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
41.03809,31
43.0548,121
53.03929,29
68.04964,40
70.06572,1000
70.09769,22
71.0502,16
90.90377,6

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
44.97941,9
46.99444,58
56.04951,514
56.09055,11
56.24854,7
72.94094,13
73.0098,32
90.03717,1000
90.07259,22
90.17449,6
91.33691,6
100.02176,180
100.04557,8
100.11186,18
100.13321,9
101.00558,48
104.96019,15
118.03209,15

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
41.03842,43
44.04912,396
44.07491,7
44.97927,161
45.01659,7
45.09611,5
46.99457,612
47.02263,8
47.13946,14
47.21528,14
54.03336,53
55.93541,23
56.04926,1000
56.07878,27
56.10356,21
56.21282,11
56.31538,6
56.56518,7
60.93055,27
63.00007,11
71.98984,173
72.937,38
73.01084,117
81.95935,26
88.46444,80
90.0367,274
100.02226,492
100.27569,8
101.00497,113

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
43.04025,75
44.04956,84
44.97936,1000
45.22682,15
46.99454,955
47.02743,5
47.0709,10
54.03314,75
55.93218,83
56.04947,433
56.10356,16
57.05711,30
57.06806,8
72.19382,14
73.01089,88
73.09712,11
100.81948,30

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
42.03366,31
55.93451,5
70.02872,77
88.03953,1000
88.07516,12
88.15681,8
88.24819,5
89.12237,6
99.96981,10
139.96192,6
144.95265,11
155.42066,21
162.94785,16
171.92593,19
185.92292,7
186.01769,7

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
42.03342,331
55.93253,28
63.92803,38
70.02887,690
70.06047,11
70.17684,10
86.94085,10
88.03928,1000
88.07625,7
88.08831,13
88.11456,10
88.15979,6
88.17424,8
88.35267,8
88.45068,6
99.96721,6
126.90884,16
127.97184,8
128.96434,17
168.92304,21
178.92069,30

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
41.03731,16
42.03334,1000
42.05855,11
42.06855,11
42.19259,10
42.21291,6
42.65954,11
43.01688,96
55.93318,24
56.94211,27
56.99622,7
59.94098,19
62.96255,28
70.02858,114
70.64336,9
71.03241,20
72.93677,26
80.97501,35
91.90198,11
98.98366,54
118.92014,25

Name: N-ACETYL-METHIONINE
Precursor_mz: 192.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
44.04805,29
56.04828,307
56.30569,5
61.00969,124
61.12903,5
98.05868,331
98.23543,5
99.06394,12
102.05371,93
104.05153,1000
104.09057,18
104.11712,7
104.41238,6
104.50654,7
104.52518,5
116.03083,18
133.03119,291
144.06417,851
144.10979,19
144.1403,7
144.41103,5
144.45896,8
144.48138,6
144.58568,10
144.60532,6
145.19113,6
146.06195,259
146.10845,5
150.05738,524
150.10346,13
150.1366,5
150.18898,7
150.8314,7

Name: N-ACETYL-METHIONINE
Precursor_mz: 192.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
43.01607,175
44.97649,8
56.04847,1000
56.07669,23
56.26969,7
57.03308,53
61.00967,595
61.05092,8
68.04759,69
74.02241,117
74.05937,75
74.43338,14
84.04402,20
85.02642,33
87.02591,46
98.05857,510
98.11143,10
98.16666,5
98.26321,6
98.42842,7
102.0535,128
102.2043,5
104.05098,639
104.10644,9
104.3939,6
104.48976,5
116.03238,12
133.03083,138
133.22407,9
144.06369,149
144.62737,9
150.05605,67

Name: N-ACETYL-METHIONINE
Precursor_mz: 192.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
34.99303,7
42.03266,16
43.01687,138
44.04759,8
44.97731,24
46.02668,14
53.03742,19
56.04819,439
56.0851,5
57.03284,6
61.00973,1000
61.03969,24
61.14565,6
68.0481,121
74.02136,49
74.05879,12
74.98809,13
77.00455,16
87.02394,10
98.05967,48

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
58.06589,40
72.07996,20
84.08017,58
112.11288,318
129.13945,1000
129.18291,14
129.20996,5
129.30876,6
129.34381,5
129.38364,6
166.95659,7
175.06896,9
184.94974,11
203.22396,215

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
58.06566,232
58.09435,5
68.94355,18
70.06683,10
72.08122,35
75.09295,18
84.08173,410
84.46747,7
112.11258,1000
112.15368,22
112.16836,11
112.17967,10
112.2497,5
112.31123,6
112.46639,5
113.11284,16
114.05328,15
115.94007,23
116.30572,5
129.13989,237

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03899,20
42.03384,154
42.1279,16
42.25638,8
44.99135,16
55.05418,59
55.06794,6
56.05058,7
58.06572,182
70.06608,24
72.08124,44
82.0648,13
84.08133,1000
84.12965,12
84.13936,6
84.30586,7
98.09712,12
112.11336,154

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
135.03108,22
152.05731,1000
152.10375,23
152.13386,7
152.40019,9
346.02201,5
346.05496,529

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
135.03098,30
152.05734,1000
152.12131,16
202.07535,7

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.03715,9
57.0347,6
69.03398,15
98.98505,29
110.03528,136
134.04792,7
134.98362,7
135.03055,352
152.05748,1000
152.10378,23
204.05105,5
252.9265,6

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
88.02259,37
97.03081,11
134.02957,713
134.09976,5
134.13171,7
134.64738,7
136.04561,24
136.0642,1000
136.10777,18
136.20044,10
136.28117,6
178.05347,13
214.04972,6
232.06646,49
232.32545,5
250.07716,350
250.36285,11
250.40084,7
250.51512,9
269.24885,5
334.81777,6
385.13146,505

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
70.06799,8
71.01474,26
88.02272,95
97.03062,78
99.0465,26
134.02941,952
134.08854,11
134.10361,6
134.14613,5
134.21624,5
134.25278,6
136.04509,10
136.06452,1000
136.10834,17
136.12678,14
136.16176,5
137.10245,6
148.04511,13
158.06445,5
250.08062,45

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
42.03536,19
55.0425,7
56.05123,33
88.02385,759
88.06005,10
88.07888,8
88.36927,6
88.63963,6
92.02436,17
97.03169,14
119.03653,19
119.37781,5
134.02927,413
134.39426,5
134.85316,7
135.38214,5
136.06433,1000
136.11126,15
136.12625,13
136.14495,6
136.22584,6
136.23679,13
136.26507,6
136.52068,6
137.06163,10
177.89774,6

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
44.04773,13
79.05431,10
93.07189,18
106.06432,151
116.05173,18
120.98247,5
121.06456,117
123.11327,8
133.05048,8
134.03639,5
134.06033,224
135.06667,13
136.46097,17
137.06137,5
148.0746,14
149.05971,269
150.06269,8
166.0862,1000
166.13482,14
167.09051,11

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
51.02122,9
56.942,18
57.94274,21
58.0882,9
60.04386,12
65.03848,24
77.03946,45
77.22046,6
78.04707,18
79.05357,167
80.05438,5
83.06266,8
91.05376,122
93.03322,17
94.06373,32
95.0464,10
95.0732,18
98.96648,28
105.05653,37
106.06453,922
106.1203,9
106.19549,5
106.34969,6
106.38204,5
106.41488,8
106.67581,5
107.04896,56
108.94278,14
109.06483,13
116.04844,31
117.03496,35
118.06523,25
121.06447,654
121.26151,11
122.0595,31
122.15976,6
123.04123,49
123.06728,17
124.04882,62
133.05016,43
133.0912,5
133.22126,10
134.06039,1000
134.10457,10
134.12069,5
134.19328,11
134.38244,7
134.40258,5
135.06657,132
135.09558,6
137.05862,58
138.91505,7
139.07594,36
148.07141,19
149.03805,11
149.05952,207
149.40039,8
151.06317,212
151.11001,5
165.89983,16
166.08632,128
176.03181,6

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 75
41.038,18
43.04119,20
44.04744,27
51.02156,55
53.03673,74
55.01632,66
55.0537,32
55.05966,14
55.09288,5
56.93944,16
57.94241,5
58.94141,8
59.93019,80
63.02244,138
65.03846,277
65.31262,11
65.41093,18
66.0455,58
67.04099,130
67.12795,22
69.05751,6
70.02848,95
70.94002,29
73.94549,30
76.93472,25
77.03833,1000
77.07119,6
77.08547,12
77.24795,8
77.29381,12
77.34571,7
78.04505,203
78.1035,20
78.48375,9
78.58158,7
79.04222,88
79.05392,986
79.11911,10
79.26745,6
80.04904,131
80.12429,7
89.02196,11
89.03722,217
89.11519,7
90.04674,28
90.49849,12
91.05396,415
91.09074,6
91.36621,15
91.56228,9
94.0429,158
94.06496,148
94.09655,5
95.0491,39
104.04752,28
105.04416,48
105.17775,6
106.06558,305
106.31727,8
107.04762,143
107.07299,73
107.09616,8
107.15011,7
107.35364,7
109.02858,38
116.04508,47
118.06453,30
120.04112,26
121.06469,74
122.06069,36
123.04249,22
134.03407,46
134.0599,366
134.23348,7
137.0584,62

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03829,21
68.04931,32
82.05181,6
83.0599,75
95.06041,1000
95.09751,40
112.08728,261

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
41.03856,105
54.03334,18
56.04982,23
67.04121,19
68.04932,570
68.08108,16
68.09373,17
78.0343,9
81.04516,15
82.05236,45
83.06095,86
95.06042,1000
95.09734,34
95.1232,6
112.08714,21

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
39.0225,268
41.03845,1000
41.06288,31
41.0791,8
41.12564,23
41.15181,10
41.18835,7
41.25441,8
41.9562,6
42.03336,191
51.02201,70
52.01715,36
53.03822,40
54.03372,730
54.06129,27
54.35024,8
55.04148,125
55.06988,6
56.04911,60
67.04077,252
68.04944,491
68.08219,15
69.04351,38
81.04435,418
81.09354,5
81.11909,10
81.86987,7
82.05242,216
83.0617,44
94.70801,22

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
92.02567,6
94.03969,9
109.05224,6
119.03505,60
136.06117,1000

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
45.04431,9
55.02887,11
65.01202,10
67.02833,87
82.03878,38
92.02382,67
94.03942,122
109.0505,56
119.00278,12
119.03439,1000
119.07519,34
119.187,6
136.06122,671

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
38.00204,8
40.01771,47
43.02696,6
45.04404,23
53.01147,11
55.02891,276
55.05646,7
65.01272,1000
65.04327,35
65.06367,5
65.12799,7
65.59579,12
67.02855,256
77.01109,40
82.03896,16
82.16149,8
91.01444,8
92.02417,578
92.07467,16
92.08476,8
92.65189,5
94.03838,41
119.03452,225
119.14724,5

Name: SELENOCYSTAMINE
Precursor_mz: 248.940367
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNGIKJLVQNCRRC-UHFFFAOYSA-N
SMILES: C(C[Se][Se]CCN)N
Formula: C4H12N2Se2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
37.02752,78
54.25017,28
84.95926,109
89.90534,127
89.92711,8
100.11193,11
137.96604,45
144.25286,24
147.53073,15
158.83986,64
165.88367,133
166.95728,28
171.95948,65
184.92653,39
188.91034,47
194.85887,196
194.90705,6
194.97014,33
200.08313,78
202.8847,37
202.96383,15
203.04722,52
203.34012,57
203.88307,1000
204.04905,9
204.33738,27
204.66037,6
204.92889,32
205.89557,31
206.91548,38
207.82879,97
207.95937,60
209.01126,15
212.94465,31
213.06211,26
213.4977,24
215.55846,18
218.64101,7
219.24256,8
220.91946,382
221.05281,18
221.35707,29
230.88718,58
230.9098,91
231.05164,6
231.37319,23
235.91023,74
238.92747,174
248.93843,111

Name: SELENOCYSTAMINE
Precursor_mz: 248.940367
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNGIKJLVQNCRRC-UHFFFAOYSA-N
SMILES: C(C[Se][Se]CCN)N
Formula: C4H12N2Se2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 71
30.44592,29
43.05332,178
43.06818,11
44.04896,1000
55.01593,306
55.03177,16
55.9343,142
58.0647,135
64.52585,21
70.06374,417
70.12424,59
72.06877,48
77.00076,15
84.95986,140
89.90441,167
96.9357,207
96.96286,21
102.22305,73
103.75335,69
104.04744,140
106.98957,50
113.90523,87
116.38708,60
118.91876,32
119.94895,220
121.94842,91
123.75378,55
129.01509,237
131.0013,173
131.98882,16
132.88309,331
138.96653,246
146.03641,89
155.97225,137
156.8879,62
156.95381,176
158.97082,190
158.99828,25
160.96267,327
160.98848,39
161.94246,110
164.92247,34
166.9515,58
167.28836,27
171.89736,321
174.93665,114
182.06708,30
183.43835,32
184.89893,125
185.11286,62
186.86162,146
188.90472,95
190.99754,35
194.97135,247
201.95039,229
202.90989,215
203.02324,85
203.44929,25
203.88082,492
204.32745,67
206.90842,123
207.03174,191
207.82911,83
208.0354,368
212.98116,221
219.46982,10
220.8655,174
220.9166,281
223.8095,262
230.85583,265
231.14597,72

Name: SELENOCYSTAMINE
Precursor_mz: 248.940367
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNGIKJLVQNCRRC-UHFFFAOYSA-N
SMILES: C(C[Se][Se]CCN)N
Formula: C4H12N2Se2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 69
39.96609,32
55.93276,352
57.04416,136
67.02825,36
69.04416,44
69.99614,77
70.02823,40
71.95167,25
72.92833,69
73.43591,31
73.96694,51
84.31053,17
84.96005,76
85.85007,78
87.01225,223
94.30919,35
95.0121,244
95.04902,141
99.83746,12
102.04027,54
102.92386,262
102.95964,9
111.59052,7
112.03487,215
112.05186,117
118.91956,1000
118.94256,52
118.96188,17
119.0184,24
119.48129,50
120.9528,141
122.94348,381
123.06668,46
129.93933,39
130.48072,182
130.89691,109
134.89168,173
136.93041,834
136.99303,16
144.91716,90
145.9218,162
149.04149,20
152.90074,72
154.94077,155
156.89552,60
159.01568,51
161.18949,17
162.89774,409
162.9427,18
165.99107,203
166.02651,16
167.94368,18
169.95138,72
171.99181,100
174.87872,324
180.91666,160
184.89823,281
184.9532,11
191.00231,54
191.23288,22
192.86641,87
196.64276,22
198.92982,167
202.90925,187
212.91169,131
212.95521,83
230.13278,40
239.92323,234
242.91978,72

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
43.01699,20
44.04868,101
58.0281,42
58.06453,25
60.04404,237
60.07267,6
60.51513,8
69.03161,9
70.06667,47
72.04441,408
72.07547,10
73.02702,31
81.03164,30
84.04385,400
84.08043,7
84.19261,7
84.70352,6
85.02793,119
96.04381,91
97.02793,91
98.06013,130
98.36399,6
102.05445,30
108.04297,51
109.02845,33
114.0538,83
115.0396,66
116.06964,18
125.84103,13
126.0542,255
127.03847,37
127.35146,11
132.06633,37
144.06592,154
144.27506,5
161.76508,9
162.07597,1000
162.14556,14
162.21216,17
162.28424,5
162.41982,13
162.48525,6
162.68563,5
180.08599,148

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
41.03762,56
42.03424,51
44.04905,432
44.07494,15
44.08403,12
51.02139,26
53.09458,10
55.05437,33
56.0503,107
57.03341,208
57.60729,12
58.06469,34
60.04399,800
60.07264,19
60.13732,18
60.85724,7
61.02835,75
68.05012,107
68.07149,6
69.03217,184
69.39007,8
69.40744,10
70.02788,50
70.06474,183
72.04389,1000
72.07562,15
72.40343,13
73.0277,92
73.05125,62
73.1534,8
74.06005,93
80.0492,98
80.71262,13
81.03146,55
82.06414,57
84.04483,497
85.02768,461
85.05093,94
85.07809,9
85.34435,33
85.51111,11
86.0221,37
86.05909,165
96.04351,162
97.02852,115
97.04858,6
97.14302,8
98.05856,358
99.04424,113
101.61606,12
102.0509,32
109.02796,21
114.05605,24
115.0387,38
115.93344,11
126.053,77
127.03901,185
127.08093,16
144.06428,188
162.07556,181
162.10171,10
162.56155,6

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
41.03753,397
41.06036,9
41.08954,193
41.11604,8
42.03426,133
42.12265,17
43.0181,143
44.04925,1000
44.0751,21
44.37372,13
45.03276,443
45.05861,10
53.03752,142
54.03243,154
54.04612,30
55.01818,134
55.05341,39
56.04926,618
56.07741,22
60.04352,514
60.0861,10
61.02724,75
65.03792,124
69.03312,96
69.27012,11
70.02918,153
72.04363,145
73.02794,40
84.0439,264
84.06194,36
97.02809,105
120.95198,91

Name: N-ACETYL-ALANINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
43.01842,140
44.05015,1000
44.07597,23
44.23762,10
44.46903,5
60.95758,6
72.93774,8
86.06048,64
86.09551,15
88.02427,18
90.05591,968
90.09119,17
90.10619,14
90.20874,5
90.34406,8

Name: N-ACETYL-ALANINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
42.31985,14
43.01862,353
43.1215,6
43.30428,5
44.0501,1000
44.07628,24
44.09214,13
44.13569,5
44.1406,5
44.29079,6
44.33936,7
45.26502,12
45.98086,10
62.98184,14
90.05613,73
90.31146,5
90.97715,7

Name: N-ACETYL-ALANINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
43.01792,461
43.05313,5
44.04988,1000
44.0695,21
44.085,11
44.1129,10
44.15187,7
44.2931,6
44.6662,11
44.99691,35
45.03399,53
45.78471,8
46.9876,28

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
43.02211,74
45.03814,39
60.06088,157
69.03845,36
83.06697,14
86.06592,404
86.1014,9
86.11585,10
87.0502,603
87.08602,23
87.10912,9
104.07642,209
111.06149,67
128.08861,117
129.07402,40
146.099,1000

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
41.04291,61
43.0223,494
43.04697,18
43.0639,9
44.0179,13
45.03823,497
45.06376,17
56.05459,81
58.07075,19
60.06094,216
66.03909,8
68.05466,33
69.03901,271
69.07045,5
69.0835,5
83.06558,39
86.06585,1000
86.10098,33
87.04986,798
87.08604,31
87.10891,11
100.93792,5
104.07681,42
111.0619,76
128.08711,18
146.09949,58

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
39.02712,47
41.04309,286
41.06733,12
43.0224,294
43.03343,282
43.0591,26
44.01775,152
44.04112,25
44.05432,35
45.00147,64
45.03816,1000
45.06378,29
45.17105,5
45.52192,5
55.03335,15
56.04135,8
56.05488,106
59.05293,17
60.06045,30
66.03943,6
68.05422,37
69.03874,126
72.9425,7
86.06616,166
86.44861,6

Name: THIAMINE MONOPHOSPHATE
Precursor_mz: 345.0786383
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
Formula: C12H18N4O4PS+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
122.07152,1000
126.03759,24
224.01416,184
345.07809,213

Name: THIAMINE MONOPHOSPHATE
Precursor_mz: 345.0786383
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
Formula: C12H18N4O4PS+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
42.03333,6
81.04501,25
122.07149,1000
126.03752,102
224.01467,74

Name: THIAMINE MONOPHOSPHATE
Precursor_mz: 345.0786383
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
Formula: C12H18N4O4PS+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.03334,137
52.01734,9
54.03379,21
65.03902,17
68.04889,16
80.04979,34
81.04482,364
81.0787,7
85.0105,8
95.06016,9
98.00622,8
99.0266,16
122.07157,1000
126.03749,187
144.04984,6

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
43.02576,46
60.05445,306
60.07015,21
60.29657,6
61.03876,31
69.04442,23
72.0551,52
80.06198,58
82.03937,16
82.07898,18
84.05636,110
96.0571,177
96.44626,20
97.04115,221
97.06462,41
98.07255,37
109.04036,60
114.06566,7
123.35805,9
125.4975,10
126.06792,913
126.21085,8
126.25956,14
126.6031,19
127.05166,105
127.075,7
128.5717,8
138.06844,1000
138.11178,9
138.23884,8
138.33207,8
139.54433,7
144.07986,876
144.12523,16
144.14595,7
144.3463,8
144.89369,8
145.06127,34
145.08203,6
148.92043,21
150.06711,16
162.09337,11
168.0794,196
168.3278,9
168.35034,6
176.01012,14
185.9606,6
186.08969,967
186.14085,11
186.26397,5
186.34605,6
186.57708,6
186.69101,12
186.81922,6
187.26116,7
187.71314,5
201.90112,26
203.93583,18
204.06926,6
204.10135,417
204.4487,15
204.92888,6

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 72
42.04202,5
44.05952,13
46.03682,17
46.24947,7
53.04861,11
60.05476,580
60.08361,15
60.12132,6
60.16929,8
60.22792,10
60.26149,13
61.04015,43
68.05967,42
69.04409,61
69.06779,21
69.35817,6
70.07493,31
72.05513,208
72.13152,6
80.06174,78
80.13885,12
80.1824,9
81.04656,10
82.04036,15
82.07584,86
83.0617,58
83.96272,7
84.0563,627
84.09329,12
84.23673,10
96.05667,535
96.10853,8
97.04147,159
97.06595,39
98.07257,565
98.10816,8
98.12535,6
98.39334,10
98.40608,7
98.69755,12
99.05539,50
108.05727,149
108.23426,10
109.04053,52
114.06613,87
124.32085,7
126.0686,715
126.10941,9
126.12626,6
126.40805,10
127.05299,83
138.06834,1000
138.13189,9
138.14414,6
138.29891,10
138.31645,16
138.52012,7
143.93331,12
144.07964,788
144.21323,15
144.29203,13
144.34657,7
144.36717,8
144.3964,6
144.76824,9
145.06411,32
150.06828,71
162.08967,21
168.07734,78
186.08884,34
186.27346,12
204.10215,23

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 77
41.04719,31
41.65984,13
42.04194,69
43.02712,468
43.06043,7
43.13789,7
44.02363,31
44.05844,184
45.04278,173
51.09661,7
51.2354,24
53.04856,743
53.07721,18
53.33573,7
54.04239,159
55.0277,295
55.05237,77
55.06494,87
55.12167,35
55.29206,19
55.86439,23
56.0601,586
56.0803,17
56.24611,29
56.59407,6
57.04503,72
58.07511,65
60.05467,362
60.08361,14
60.30205,8
61.03953,114
68.06094,219
68.08895,9
69.04442,299
70.04031,59
70.07586,266
70.10676,5
72.01474,57
72.05562,122
73.04046,182
77.95182,41
80.06109,577
80.10153,11
80.28249,18
81.04562,172
81.06556,10
81.23123,30
82.07664,37
83.02315,114
83.04824,20
83.06155,40
84.05631,883
84.10567,12
84.39307,13
84.41349,39
84.51431,24
84.70609,37
84.78296,11
85.06472,30
86.07141,304
90.05552,72
94.07725,16
96.05621,1000
96.09554,21
97.04072,27
97.06467,143
97.10234,6
98.0343,84
98.07295,375
98.13569,20
99.20355,7
100.05308,143
100.07621,5
126.06701,60
138.06656,30
144.07662,45
144.53839,17

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
43.01693,13
45.03234,17
57.06798,31
59.04788,46
67.05341,22
69.06832,16
70.02647,9
72.04312,202
73.02505,12
85.06317,78
87.0799,31
90.05363,1000
90.10317,26
90.13289,7
90.21943,6
96.07577,18
98.02229,63
100.03738,40
103.07393,69
113.05676,16
116.03295,174
124.07427,85
131.06691,8
132.10232,23
142.08379,75
156.10287,27
160.09549,47
166.08493,10
174.10843,12
184.09621,151
202.10658,385
202.16299,6
203.08637,6
220.11643,671

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
43.01635,183
43.40997,9
45.03249,37
55.01565,62
55.05329,25
56.01162,21
57.06783,107
57.08335,6
59.04762,145
59.49395,10
67.0521,75
69.06821,182
70.02739,117
70.07085,6
72.04274,706
72.0745,11
72.0981,6
72.25749,11
73.02661,38
74.31221,6
83.05009,24
85.06368,175
85.21481,9
86.09303,35
87.07912,41
89.92704,6
90.05362,1000
90.09026,34
90.11396,7
90.14365,7
90.22342,33
90.40116,7
90.50106,6
94.06272,7
95.04882,222
96.07784,42
98.02257,522
98.07663,9
98.49505,6
100.03822,86
103.07332,150
113.05778,60
116.03263,62
116.25855,8
124.0746,313
124.29827,10
132.10004,29
142.0831,169
160.0948,28
166.08354,47
166.13322,6
184.09633,110
202.10492,80

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
39.02124,130
41.03716,480
41.06896,6
42.03143,35
43.01644,838
43.03998,28
43.20277,11
45.03206,152
54.98136,36
55.05243,333
55.2209,44
55.24412,8
56.0114,638
56.04805,41
57.0678,636
57.096,6
57.14466,10
59.048,143
61.02621,145
61.05561,6
65.03612,16
65.07591,26
67.05287,759
67.09839,6
67.27783,34
67.32059,13
69.06821,113
70.02726,1000
70.07085,11
70.16104,17
70.44667,48
72.04311,654
72.08978,6
72.1955,11
73.02757,170
73.06328,65
79.05194,54
80.04832,399
80.06658,25
80.08766,6
84.07691,38
85.06357,263
85.09617,8
85.27577,16
90.05381,57
94.06199,83
95.04826,371
96.07925,278
97.32855,12
98.02229,103
103.05262,29
124.07368,46
124.09383,9

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
43.01729,34
60.04363,82
60.23447,6
72.04441,541
72.08063,1000
72.11158,18
72.13472,7
84.96019,25
89.10619,51
89.93735,31
102.96322,31
113.84478,11
114.09083,787
114.13137,10
114.50951,7
114.97487,9
117.94549,37
124.96956,19
131.11645,126

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
43.01697,106
54.80714,8
55.05432,162
60.0443,142
60.93611,5
63.92747,40
67.93453,39
68.02496,11
72.04414,121
72.08023,1000
72.11398,18
72.12583,15
72.17553,10
72.2176,11
72.24101,8
72.2799,16
72.41244,13
72.45381,11
72.57137,12
73.52845,11
88.98085,12
114.09112,91

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
43.01813,795
43.58745,32
44.0477,81
55.27367,32
56.94234,163
57.93403,142
60.04326,274
72.08065,1000
72.12521,12
72.93758,420
72.95452,69
72.97056,24
73.08438,74

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
66.03595,21
78.03438,33
94.02833,48
95.97147,15
122.02405,249
122.06473,7
140.03503,1000

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
39.02206,35
51.02298,108
52.01801,29
53.99848,22
66.03476,88
67.01807,32
68.04979,13
78.0344,360
78.13432,6
78.53742,8
80.01314,14
94.03025,198
95.01343,93
95.03633,16
121.244,14
122.02466,1000
122.05745,48
122.15708,9
122.33683,9
140.03519,297

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02349,172
44.99717,81
51.02356,1000
51.05174,18
51.24591,7
51.98573,67
52.00023,8
52.01805,118
52.0957,7
52.44175,10
53.99852,86
54.94686,19
55.94579,15
66.03459,63
66.20883,6
67.0439,8
68.04895,16
76.01824,52
77.02682,38
78.03436,295
78.14046,6
94.02714,14
95.03658,12

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 174.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
65.03898,77
80.05035,5
92.05041,1000
92.08684,14
97.96497,10
101.94071,14
108.04521,145
156.01239,427
156.06059,7
174.0209,18

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 174.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.02305,14
55.93628,6
56.93469,8
60.98776,5
65.03904,268
65.06948,5
80.05008,92
92.05033,1000
92.08619,18
92.13225,7
92.24665,6
97.96033,6
108.04466,106
115.96934,7
156.01119,14

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 174.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.02331,150
53.03877,11
55.93405,16
56.9425,21
57.94338,13
60.98719,9
65.03927,1000
65.06948,13
66.03435,35
80.04998,154
90.03383,17
91.90496,9
92.05041,161
100.93205,7

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
42.00721,69
42.03244,6
57.0339,68
61.01091,25
74.00548,48
74.10164,21
84.96039,35
86.98965,23
88.02049,71
89.00501,937
89.05379,8
89.23684,7
90.98818,14
102.98373,42
105.00183,136
105.03162,6
106.97879,55
107.00293,9
116.01667,64
116.55287,8
117.00209,172
117.19075,5
117.52407,10
133.94421,37
134.02635,402
135.01018,212
138.96392,175
162.02075,43
163.00569,1000
163.0539,15
163.3199,11
179.90489,47
180.03318,158

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
43.01616,55
44.97961,83
53.0029,18
55.0176,92
55.04405,7
55.9349,30
58.9947,174
59.0083,22
59.18729,9
61.01092,237
62.98895,87
70.02551,21
70.34282,6
73.01073,298
73.04632,6
74.00496,262
74.98989,95
77.00518,37
79.04209,34
84.9584,34
86.98944,40
88.02145,326
88.05448,15
88.07184,7
88.13497,16
88.17635,14
89.00492,1000
89.05544,7
89.15794,12
89.37789,13
89.40759,8
89.44361,6
89.47653,7
90.98542,97
102.98424,99
105.00102,106
110.97595,119
116.01577,145
116.71996,16
116.99981,71
117.84295,10
120.1548,7
120.94832,17
121.52698,15
134.02756,69
135.01117,229
138.96099,67
163.00509,33
163.02121,7
163.59566,6
180.02857,22

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
42.03361,424
42.05046,19
42.09554,8
43.0178,118
44.97917,372
44.99589,115
54.94626,159
58.99518,641
59.02432,12
61.01061,1000
61.04075,17
61.14124,34
61.16945,13
61.34246,12
62.16984,28
70.02577,38
70.96032,87
70.98826,6
71.36916,10
73.01074,364
73.93712,103
74.005,93
74.13961,7
80.9036,9
88.0211,264
88.07197,7
95.94933,47
95.96656,8
102.98256,162
104.99955,12
120.95331,136
121.08975,30
130.89716,41
138.96067,12
162.29694,29
176.90562,84

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 190.0709985
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
84.04476,198
102.05584,163
116.97668,9
125.98391,12
126.05555,9
130.05054,1000
130.09298,22
130.11174,19
131.03426,12
133.94586,14
144.06599,41
148.06098,177
148.23761,5
172.06275,36

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 190.0709985
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.03891,15
43.01772,31
56.05005,32
84.04497,1000
84.09418,13
84.10344,6
84.13371,6
85.02932,6
102.05571,228
121.01017,5
130.05015,379
130.09255,6
148.06078,31

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 190.0709985
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
41.03903,199
43.0175,162
44.98954,14
55.93379,5
56.04985,723
56.07902,13
56.15357,8
56.36743,7
60.98693,11
66.03388,20
71.97355,15
72.98803,53
84.04469,1000
84.08078,16
84.1561,6
84.20292,5
84.95919,9
85.02896,14
85.04696,10
115.93496,9
130.04879,20

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
97.02868,45
110.03733,12
119.03487,5
137.04646,1000
137.09055,14
137.10788,9
138.05025,7
233.06862,20
330.91076,5

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
69.03462,7
97.02902,116
137.04632,1000
137.08972,13
137.10812,10
137.46915,5

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
41.03809,11
55.02969,15
67.02915,9
69.03365,20
82.04099,17
94.04035,9
97.02906,111
110.03454,79
119.03548,55
122.19067,6
136.80793,7
137.04677,1000
137.09171,18
137.11082,7
137.17585,6
137.28872,6

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03756,20
69.07064,54
69.20306,6
86.09722,1000
86.13318,31
86.39612,8
132.10119,17

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
41.0391,200
43.05455,88
62.99231,59
69.07061,418
69.10294,11
86.09763,1000
86.13328,25
86.31115,8

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.03906,1000
43.05329,76
43.94229,122
44.05054,71
53.03786,644
55.93318,253
60.98563,242
61.36238,61
67.93704,202
69.07064,135

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
41.03795,38
43.01671,191
43.05216,5
55.05375,564
55.07486,8
55.59569,6
55.93309,115
56.04956,914
56.0712,24
56.09034,11
58.22603,6
59.04878,385
59.07306,65
67.93054,18
71.92958,69
72.079,33
72.93677,67
74.09619,99
82.78051,11
83.04787,406
83.08037,6
89.93922,105
89.96019,8
100.07552,260
100.11897,6
100.16706,13
100.43228,17
100.63769,12
101.05964,1000
101.11476,8
101.3683,18
101.44454,8
101.45852,12
102.03572,15
117.95916,37
118.08447,44

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
39.02175,35
55.05384,1000
55.08059,11
55.0909,8
55.17289,13
55.20359,25
55.23838,6
55.3382,9
55.66483,11
55.93281,36
56.04913,679
56.07095,17
56.37697,20
58.06476,141
59.04843,271
59.0724,12
59.14169,9
59.77133,27
59.9288,17
60.98515,43
68.99218,102
69.02393,5
72.08123,61
72.50691,16
72.93674,125
76.93151,101
83.04884,56
89.9375,12
100.07406,66
100.11328,21
101.05866,81
118.08508,151

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
31.01612,153
39.02233,346
44.04874,278
53.0386,231
55.0537,493
55.08516,12
55.21422,46
55.29178,36
55.93436,1000
56.04869,565
56.06433,38
56.07863,14
58.02443,56
58.06416,272
58.55795,41
59.04849,195
59.92892,190
60.92935,18
72.93793,562
72.98405,12

Name: RAFFINOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
36.66544,33
42.14333,25
85.06781,21
97.24609,42
101.88896,47
102.19013,38
104.04675,655
104.07558,44
107.47276,42
121.67342,42
139.99618,21
163.07278,502
178.90366,30
199.45982,42
238.51427,96
256.37903,59
273.7839,67
325.12874,1000
340.95496,311
348.43678,108
350.76335,160
369.16849,128
383.84297,311
387.48496,29
389.07705,222
401.96434,439
401.98537,160
407.88851,255
412.96183,172
415.46535,422
417.90513,117
418.65834,389
425.36154,476
425.41313,39
428.19418,49
436.92582,288
440.84987,452
449.56954,88
452.79277,500
468.90006,146
472.74815,125
485.45668,71
487.13775,261
505.15261,272

Name: RAFFINOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
44.01098,43
45.49393,31
61.98907,13
72.12402,15
84.17284,27
85.04123,193
85.05554,34
110.59293,31
127.00051,49
142.13594,138
163.07295,1000
181.87804,19
185.71428,69
186.05855,122
216.29895,13
250.39022,29
286.49545,48
296.93501,95
302.64443,178
304.90898,46
309.43974,22
318.89355,182
325.84714,260
352.38935,96
367.92042,111
379.78868,81
380.87021,36
385.84877,110
386.375,16
386.77992,140
387.95994,20
399.88391,83
400.52361,41
402.84957,138
413.83786,45
433.80962,281
436.25244,201
445.98885,153
449.15896,50
459.8454,214
487.7177,240
487.75831,19

Name: RAFFINOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
33.28207,112
61.03918,437
64.67704,100
72.69022,90
73.04054,676
73.05803,52
107.72866,150
109.35402,60
122.08743,643
145.0598,351
165.31201,80
175.86668,61
213.1577,122
214.50644,122
227.0012,116
260.88797,1000
260.95584,34
270.92251,101
275.80564,263
279.53436,61
285.89078,264
286.01996,22
295.94161,164
305.45525,56
315.87209,259
329.86941,73
355.89009,127
356.61181,88
372.76228,635
372.80184,26

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
44.04956,75
56.04905,18
56.94249,29
60.04423,56
69.04433,8
81.04502,725
81.0789,20
82.05399,13
83.06045,133
95.06076,198
97.07651,10
97.96982,47
107.06064,22
124.0871,1000
124.12996,30
124.15806,13
124.5411,7
125.07162,155
142.09772,443

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
44.04973,22
54.03393,37
56.94185,19
60.04425,91
68.04953,30
80.0496,30
81.04476,1000
81.07891,35
82.05273,48
83.05965,80
83.07789,5
95.0607,197
95.09767,8
97.07637,11
107.06106,30
124.08767,62
125.0703,38

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
41.03861,259
41.25693,6
42.03327,137
44.05046,20
52.01752,64
53.03807,95
54.03414,819
54.06153,22
54.17866,8
55.04228,156
55.93425,46
56.04947,253
56.08044,7
56.94243,11
57.05785,43
60.04426,162
60.06503,7
64.01695,50
68.04895,202
68.18585,6
70.06492,6
72.93741,45
78.0325,13
80.04861,82
81.04524,1000
81.09327,17
81.10465,7
81.25106,23
81.38566,5
82.05282,236
83.06052,124
83.12577,8
83.73465,9
95.06034,440
95.22296,7
95.63369,8

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
133.06323,7
136.07554,1000
136.11993,33
136.13799,35

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
55.02882,13
57.04469,16
61.03883,5
73.04042,10
119.04992,11
136.07557,1000
136.12038,39
136.1378,37

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.02781,7
45.04352,37
55.02785,34
57.04465,27
61.03898,22
92.03652,22
94.05216,17
119.0487,267
119.09276,7
136.07543,1000
136.11913,29
136.197,6

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
81.04541,1000
81.07983,11
81.10242,7
81.80939,6
127.06442,44
207.09044,79
240.89374,9
259.96327,5
260.85571,8
262.90126,21
264.17674,6
304.90937,16
323.04621,21

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
53.04812,42
81.04559,1000
81.08152,15
81.44163,8
84.09267,17
110.02201,9
127.06408,48
136.94652,6
234.10275,6
244.89929,13
281.88685,12
305.87508,18

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
53.049,100
54.0437,35
55.94532,15
81.04554,1000
81.07887,15
81.09385,13
81.19404,7
112.09978,11
127.06363,55
236.98369,23
240.40704,33
265.03234,18

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03776,15
58.06462,25
68.0485,179
68.07916,6
86.05899,1000
86.09438,36
86.12832,6
88.01177,14
132.06492,139

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
41.03801,178
42.03214,7
43.05289,19
55.01793,13
58.06479,152
68.04858,916
68.0798,26
68.25691,5
68.46944,6
68.63797,5
69.05686,8
72.04297,5
86.05921,1000
86.09475,29
132.0648,6

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.02202,68
39.03496,10
41.02499,68
41.03814,731
41.07184,24
41.07786,9
41.13985,6
41.27854,7
41.56031,7
42.0327,112
42.16733,9
51.93851,13
55.93306,20
58.06444,687
58.10457,12
58.1187,11
68.04918,1000
68.07953,34
68.09904,11
68.27149,10
68.27983,7
68.59638,15
69.0318,22
86.05839,118

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
81.04082,1000
109.03559,24
127.04619,117

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
54.03016,39
56.96099,5
81.04066,1000
82.04819,10

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
39.01951,9
52.01399,5
54.03015,1000
54.05792,29
55.03759,45
81.0409,771
81.07491,19
82.04857,49

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
44.04954,42
44.97828,24
54.033,11
56.04924,230
72.04354,23
74.02303,121
74.05944,197
80.01583,104
84.04399,133
84.95945,11
85.02742,18
100.0394,9
102.05483,1000
102.09313,35
102.11754,8
102.2547,8
120.01314,18
139.96201,5
181.06581,34

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
44.04814,38
46.02927,22
54.03282,10
56.04914,1000
56.07771,21
56.09548,6
56.91303,13
62.98915,59
72.04174,17
74.02296,304
74.06006,230
74.20327,8
80.01606,106
84.04434,104
102.05449,313
102.0941,7
145.05974,6
148.90883,8

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
37.02749,38
37.07401,7
44.04914,142
44.07458,5
44.99612,58
45.99404,24
46.0281,103
56.04926,1000
56.07727,19
56.1215,7
56.25695,19
56.30648,10
56.46606,16
62.98935,89
63.38788,5
65.27889,8
74.02359,72
74.04342,6
74.05958,30
74.10433,6
85.02778,26

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
42.03222,6
58.06441,9
72.07915,7
84.078,37
99.09039,16
100.07484,463
100.12875,7
112.11175,261
112.2854,6
112.62788,11
129.13846,1000
129.18084,20
129.19909,13
129.49355,9
129.55566,8
130.11061,6
171.14859,976
171.19705,21
171.23314,7
171.35959,9
172.14857,13
227.22494,37
228.20725,18
244.9166,8
245.23341,963

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
43.01704,15
53.0374,12
58.06452,145
59.06743,7
72.04339,70
72.0793,77
72.40623,8
84.07985,237
99.089,8
100.07532,1000
100.11277,24
100.12901,22
100.3667,7
112.1115,773
112.15219,20
112.17827,6
127.87355,8
129.13841,402
153.79994,5
171.14814,214
171.74278,6

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.03327,21
43.01738,18
43.05418,19
44.04744,30
55.05399,39
56.04859,30
57.06769,23
58.06445,505
58.09321,12
58.21775,7
58.29997,6
58.31599,8
58.4088,6
67.05277,28
70.06361,79
72.04361,447
72.08016,217
72.11357,7
84.08032,1000
84.11568,22
84.20078,7
84.39958,6
85.08471,12
99.0921,17
99.53218,6
100.0747,477
101.67874,8
112.11162,450
112.16723,7

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.04908,1000
44.07483,31
44.53999,6
56.98698,7
69.0765,5
72.08031,15
81.93562,13
84.94664,6
90.05354,19

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
44.04918,1000
44.08423,24
44.17199,9
44.22539,6
44.29408,5
44.32829,5
44.53765,6
44.99593,26
57.93303,14
81.93711,21

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
42.03275,171
44.04926,1000
44.07509,23
44.22054,15
44.53767,21
44.99672,510
47.01297,25
55.93319,81
55.94737,10
57.93492,87
58.06383,90
81.93824,101

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
45.03373,79
58.06517,26
59.07327,12
60.08116,342
60.11079,11
104.10742,1000

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.01842,6
44.04999,95
45.03373,549
45.05742,132
58.0654,430
58.10565,6
59.07334,193
59.10226,5
60.08101,1000
60.11081,39
88.07631,19
104.10693,113

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.03344,105
43.01696,35
43.04153,56
44.04927,371
44.07568,8
45.03316,107
45.05714,133
55.9122,8
56.0496,21
56.15666,12
57.05604,14
58.06543,1000
58.10652,24
58.11335,7
60.0814,61

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
84.9602,37
95.05918,22
96.06899,147
97.07607,101
109.07676,481
109.11657,13
126.10296,1000

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
40.96931,11
41.03868,39
42.03399,21
56.04961,52
67.04228,14
68.04989,134
69.05912,7
70.06389,11
81.04466,37
82.06443,8
84.95992,60
89.94512,6
95.06096,274
96.06855,1000
96.10644,33
96.1199,29
96.57831,6
97.07637,185
109.07682,420
109.12927,6
126.10297,78

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
39.02362,33
40.97005,12
41.03942,53
42.03378,458
42.12522,5
42.21103,7
42.27653,17
43.04142,25
54.03392,523
54.06151,7
54.09615,6
55.04189,317
55.29226,6
56.04951,129
56.06487,9
67.04207,67
68.04966,808
68.08114,19
68.09411,16
68.16649,5
68.28354,6
69.13613,7
70.06484,64
79.02708,22
81.04488,224
81.21348,9
84.96059,24
93.0455,39
95.06084,1000
95.09797,19
95.11439,14
95.13436,5
95.15463,22
95.26369,7
95.31461,6
95.43002,16
95.44028,11
95.55588,19
95.61351,6
95.87483,7
96.06787,62
97.07649,60

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
43.01721,45
60.08051,64
87.044,1000
146.11703,156

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
43.01733,441
43.04283,18
58.06478,10
60.08098,41
86.09581,10
87.04381,1000
104.10636,5

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
42.9376,6
43.01724,1000
43.0516,37
44.04911,20
45.05669,18
56.04905,18
58.06472,101
60.07991,11
71.07146,18
87.04361,82

Name: N-FORMYL-METHIONINE
Precursor_mz: 178.0532402
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
54.0339,33
56.03172,8
56.04982,440
56.07803,9
56.84574,6
57.03208,24
61.01115,243
74.02364,33
74.06088,55
74.54259,7
84.04473,891
84.08,13
84.09454,7
84.18698,6
85.03031,54
85.08205,5
87.0257,5
89.0416,8
102.01833,16
102.05552,161
103.15687,5
104.0532,1000
104.09098,18
104.14682,5
104.19374,7
104.29994,6
104.43259,6
104.66282,7
130.0504,1000
130.0939,17
130.14692,6
130.1704,6
130.32204,5
130.39576,5
133.03249,271
133.1416,5
148.02526,6
149.75575,6
150.0588,306
150.10463,6
160.04349,15
178.05385,18

Name: N-FORMYL-METHIONINE
Precursor_mz: 178.0532402
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
34.99403,18
41.17903,6
42.03382,27
44.04964,13
44.98694,7
46.02846,52
54.03368,36
54.24067,5
56.04981,617
56.07809,14
56.17172,6
56.19017,9
56.20038,8
56.219,7
57.03312,52
61.01102,929
61.04133,18
72.53192,7
73.02755,14
74.02414,74
74.06005,17
74.99025,5
75.02654,26
84.04486,1000
84.0796,23
84.29222,5
84.35605,7
84.61699,5
86.03729,8
87.0267,73
102.0172,11
102.05501,63
104.05302,229
130.05027,127
133.03345,71

Name: N-FORMYL-METHIONINE
Precursor_mz: 178.0532402
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
34.9946,56
44.04932,104
45.98735,65
46.02914,48
46.99537,14
54.03416,202
54.06166,10
54.08466,7
56.04983,284
56.27596,9
57.03446,111
58.99526,54
61.01102,1000
61.04123,19
61.10827,8
61.16354,11
61.21403,7
61.3267,6
62.19785,8
72.00383,35
72.04457,35
74.02187,14
84.0444,212
84.06905,6
84.12641,11
84.93506,11
87.0257,9
87.05718,6
108.97567,23

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.04142,16
83.07103,21
93.05548,38
95.98497,35
103.00653,28
108.06745,33
109.04856,36
110.085,63
110.70529,11
113.04507,17
116.9418,19
116.98936,19
121.01866,38
131.00381,11
137.09496,123
138.00827,7
138.07891,1000
138.14303,10
138.21247,8
138.25277,10
138.4127,11
139.47063,6
139.97484,14
140.09793,7
148.0509,13
149.26787,12
163.03064,24
163.07559,145
163.30929,9

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
42.042,299
42.18785,7
43.02675,18
43.04995,41
56.06048,48
56.07463,11
67.04006,9
69.05435,89
70.03812,18
72.99809,9
79.03778,5
83.0711,194
85.05034,52
94.0487,14
96.06727,64
97.05665,8
98.97333,26
106.98484,21
108.06701,195
109.0487,31
110.08286,209
110.28945,8
110.99835,11
111.09094,24
113.04638,95
113.17201,8
120.06809,16
122.07101,89
123.05257,18
132.96422,27
133.02256,12
135.07872,48
137.09579,117
138.07881,1000
138.12269,13
138.30644,10
138.59736,6
163.07332,112

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
40.97734,40
41.03527,10
41.1873,10
42.04194,1000
42.06637,15
42.07726,9
42.25559,17
43.47033,17
45.00075,31
52.02784,14
53.02291,141
54.03014,52
54.04342,120
54.0708,6
54.94796,28
54.95622,67
55.0391,29
56.0601,67
57.05332,61
57.10937,15
61.00384,6
67.03955,668
67.07442,7
67.2496,24
68.04796,107
68.99603,13
69.0552,277
69.3139,22
70.03898,27
82.43729,5
83.07094,531
83.10597,13
85.04918,52
85.22408,16
85.6063,14
93.05626,20
94.05154,53
95.05915,36
95.13432,8
96.07884,67
107.03373,34
107.04771,30
108.07048,16
110.08415,75
111.357,12
116.93995,12
117.15847,26
117.75297,7
122.07041,93
122.75951,12
123.05454,129
123.33767,10
135.07763,24
148.0467,25

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 221.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
106.06583,19
131.05064,5
132.08224,5
134.06057,33
146.06188,13
148.07762,15
158.06053,9
159.06852,10
160.07694,53
162.0563,240
162.10548,6
175.08758,42
186.05625,20
204.06665,1000
204.12098,35
221.09451,10

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 221.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
53.00236,8
74.02358,24
89.03976,8
94.03078,6
94.99671,5
103.05463,10
105.05773,5
106.0657,21
107.05126,16
115.05445,40
116.05071,16
130.06654,27
131.04877,24
132.08261,33
133.05305,14
133.06588,14
134.0617,373
134.11975,5
142.06685,30
143.04866,7
143.07279,11
146.06111,70
147.06806,9
148.07642,88
158.06062,112
159.06871,95
160.07646,177
162.05565,1000
162.10369,22
162.12335,21
175.08865,59
186.0559,67
204.06749,152

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 221.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 136
43.01822,18
51.02277,55
54.0335,55
55.0186,15
65.03945,59
67.04319,53
70.02946,16
74.02448,58
77.03934,514
77.07379,5
77.2124,5
77.56393,9
77.77867,12
78.04792,25
79.05513,427
79.08817,7
81.045,10
82.02729,13
89.03998,85
90.04458,22
91.05494,193
92.06314,25
93.03351,30
93.05913,20
93.06938,37
101.04031,43
102.04518,24
103.0555,500
103.19524,5
103.25956,7
103.33041,7
103.59614,6
104.05935,26
104.70876,8
105.03564,25
105.05645,17
105.06985,71
105.14862,12
105.17506,6
106.04001,8
106.06554,792
106.32923,9
107.0057,5
107.05,706
107.08094,11
107.10548,9
107.19089,6
107.37444,9
108.50439,18
113.03974,59
113.06113,7
114.04635,51
115.0549,415
115.09863,8
115.27103,6
115.33872,7
116.05047,900
116.08864,22
116.11864,8
116.23471,7
116.32086,7
116.3471,6
116.89615,8
117.05764,489
117.11658,6
118.04362,13
118.06655,107
118.22865,12
119.0482,14
120.04481,41
120.08129,28
120.19766,8
121.06382,16
128.05059,32
128.4883,9
129.05997,19
130.06532,645
130.12414,10
130.29856,6
130.31464,8
130.38994,7
130.41758,9
130.69955,6
130.89809,19
131.05014,632
131.07246,201
131.11294,15
131.52411,11
132.04411,125
132.05741,82
132.08312,174
133.05318,720
133.11342,11
133.2101,12
133.54719,8
133.70786,6
133.77617,6
134.06204,1000
134.10622,19
134.13448,11
134.2703,8
135.01687,6
135.06923,29
140.05153,66
141.05708,60
142.06454,28
143.07246,55
143.22461,23
144.04508,105
144.07283,10
145.05325,8
146.06096,530
146.11055,8
146.24753,7
146.50494,8
147.06977,34
148.03537,25
148.07786,92
157.05059,34
157.38148,7
158.06082,367
158.10876,11
158.26758,9
158.66125,6
159.06913,752
159.1172,10
159.14744,6
159.68707,5
160.07576,52
160.47843,6
160.7993,7
162.05471,107
162.08026,11
174.08356,6
186.05736,30
196.04998,21

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
56.0498,34
60.04456,82
70.06596,13
72.04504,227
84.04506,150
85.02889,53
86.06102,11
97.02862,7
98.05951,43
108.04522,8
114.05316,6
116.06971,22
126.05453,53
127.03879,24
144.06615,28
162.07651,351
162.13203,8
170.0119,14
182.01194,14
194.01216,13
206.01158,28
224.02234,68
242.03322,1000
242.09207,12
242.11312,9
242.24975,15
242.32429,7
242.33649,6
243.29592,7
260.04556,35

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
41.0367,8
43.01765,14
44.04953,127
55.05397,27
56.01488,12
56.04964,49
60.04442,469
60.08649,9
68.04985,108
69.03376,30
70.02693,37
70.06576,44
71.01244,15
72.04461,1000
72.07615,23
72.09971,5
72.16759,8
72.1966,6
72.2837,9
72.30625,11
73.02902,40
73.03959,20
74.06224,7
78.03237,13
80.05038,38
80.33346,11
81.03345,91
84.04471,513
84.08113,8
84.09434,5
84.18996,11
85.02829,100
85.98169,29
86.06094,88
90.05408,19
96.04471,47
97.02847,24
98.06029,65
98.4438,9
98.97545,13
100.03703,23
101.0243,31
102.05591,41
103.03666,9
108.04546,74
108.93496,8
109.02605,34
114.05564,68
115.03871,89
126.05415,34
127.03983,64
132.06225,21
140.00075,51
144.06647,34
144.6022,6
146.95912,49
162.07561,147
166.01533,52
182.01111,15
206.99404,10
224.02277,21
242.03301,125

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 48
41.03833,200
42.0341,363
42.06814,6
43.05331,25
44.04942,1000
44.08473,16
45.03361,256
45.79089,6
53.0385,113
55.01816,107
55.0542,53
56.04983,497
56.07786,9
56.71459,19
57.03396,127
58.02848,100
58.06573,47
60.04454,558
60.15127,7
60.22132,22
60.28876,7
60.49668,7
61.02764,15
68.04944,417
69.03399,47
69.17607,7
69.80221,9
70.06604,154
71.04919,115
72.04446,682
72.12919,9
72.43941,6
73.02823,105
73.27809,9
74.06006,84
80.04954,39
81.03527,114
81.49859,6
84.04629,83
85.02796,51
85.32237,10
86.05896,19
89.18153,27
96.04214,70
100.04122,25
102.05406,53
115.09473,10
126.05669,45

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
46.0282,43
56.04917,1000
56.07752,27
57.0331,69
58.02814,7
58.06482,17
74.02303,25
74.05999,632
74.09254,15
84.0441,327
84.07807,6
85.02751,6
102.05501,349
102.09317,7
120.06471,25

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
45.03302,6
46.02757,38
56.04919,1000
56.07766,25
57.03294,137
58.02815,5
58.06471,14
74.024,16
74.05971,133
84.04383,44
102.05414,12

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
39.02396,13
39.13953,9
41.02468,27
41.03815,32
42.00789,12
42.03269,39
42.16309,12
43.01831,101
44.97945,34
44.99674,13
45.03303,135
46.02766,186
54.0332,15
56.04927,1000
56.07796,12
56.132,15
56.14762,8
56.19196,11
56.26747,5
56.59112,6
56.72194,8
57.03358,159
57.16054,7
57.38849,5
57.41231,6
58.06443,14
59.03573,67
59.05321,6
60.9746,13
74.05736,42
78.98356,17

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
55.05402,92
56.04929,82
67.05434,5
70.06437,12
74.02377,145
82.06488,634
83.0491,10
84.08059,93
99.0921,32
100.07554,343
101.05952,8
117.10273,8
127.0864,13
128.07079,1000
145.09693,150
146.08079,104
163.10744,105

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
44.04868,13
46.02826,23
54.03334,16
55.05399,581
56.04926,540
57.03355,7
67.05384,23
70.06452,35
72.0806,6
74.02352,241
80.0488,13
82.06488,1000
83.04917,24
84.0806,142
99.09104,14
100.07532,182
128.07079,130

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02245,58
41.03809,24
42.03265,15
43.01668,12
43.04105,13
44.04908,17
46.0275,8
53.03812,31
54.0331,21
55.05414,946
55.08256,22
56.04927,1000
57.03237,16
65.03831,23
67.0414,68
68.04848,7
69.05753,6
70.06451,17
74.02297,23
80.04906,32
82.06462,136
83.04873,15
84.08087,22

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
43.01801,14
55.94475,7
56.94107,16
58.06454,77
71.92828,17
72.08077,1000
72.11323,32
72.1254,30
72.15462,7
72.208,6
72.93924,13
73.21873,9
75.09183,95
84.08016,68
89.10745,17
89.20956,5
100.93008,12
100.95668,47
112.11145,209
112.15272,5
129.13873,212
146.16572,145

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
41.03785,23
42.0329,24
55.05427,22
56.04877,7
56.94211,10
58.06496,20
71.92793,8
72.08068,1000
72.11268,30
72.12553,20
75.0919,5
84.0804,185
84.24363,7
112.11127,82

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.03281,288
42.58835,21
43.04106,179
44.04874,47
55.05491,308
55.19211,34
56.04972,46
58.06451,113
58.36933,42
72.08112,1000
72.24681,21
72.49215,27
84.08073,562
84.27071,15
98.09868,105

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
56.04893,18
64.01672,5
72.0816,7
82.052,19
83.05994,41
93.04328,15
95.06056,75
110.07105,1000
110.11086,28
110.12693,31
156.07681,191

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.0337,9
54.03334,11
56.0496,88
68.04955,48
81.0453,27
82.05222,105
83.06059,385
83.09602,10
93.04542,244
95.06029,98
108.06701,12
110.07131,1000
110.11117,25
110.38274,6
111.05575,7

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
39.02275,50
40.0171,19
41.03901,33
42.03359,145
43.04152,53
52.01679,21
54.0337,181
55.04195,140
55.21964,5
56.0496,1000
56.07795,27
56.15833,7
56.93959,6
66.03398,213
66.05145,9
66.25426,5
67.04167,41
68.05031,63
68.93456,10
69.0458,23
81.04474,606
81.07869,13
82.05283,704
82.08871,12
82.10174,7
82.11433,6
83.06042,789
83.09611,12
83.16516,8
83.76941,6
93.045,369
93.09499,6
93.10536,5
93.1924,7
93.23601,6
93.24609,5
93.43071,6
95.0609,39
96.76484,7
110.0697,82

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03091,18
56.04088,47
84.03431,1000
85.01862,23
102.04483,290
102.08278,7
130.03859,223
131.02283,9
148.04896,53

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03068,87
56.04084,243
56.06888,7
57.02469,11
84.03441,1000
85.01823,25
102.0449,32

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.01505,14
41.03071,214
42.02542,8
43.00922,17
45.02538,7
55.00873,11
56.04088,1000
56.06919,21
57.02517,23
57.04922,6
60.97786,6
66.02429,14
71.00269,7
84.0344,196

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
42.02677,5
44.04144,1000
44.06713,35
44.07621,27
44.33512,7
44.6458,6
54.48852,24
68.98238,15
81.92684,18
90.04398,28

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
44.04137,1000
44.06665,31
44.07629,27
44.1284,6
44.25659,5
44.36062,5
44.94112,6
59.00498,12
71.47975,28
72.92638,19
81.92733,59

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
42.02509,232
44.04077,1000
44.06724,15
44.40273,6
55.92544,323
57.97635,9
81.92834,56

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
43.02779,27
44.04842,1000
44.07429,40
44.08344,37
72.04446,16
86.07075,239
86.10612,5
114.06518,810

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
43.02806,63
44.04858,1000
44.08329,35
72.04369,24
72.9365,18
86.07039,25
114.06471,54

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
42.03273,70
43.02822,332
43.06306,5
44.04845,1000
44.07403,30
44.2729,7
44.49537,6
55.93365,19
58.02849,12
72.93588,6

Name: DIHYDROOROTIC ACID
Precursor_mz: 159.0400327
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 83
43.02812,145
44.05947,20
45.00346,13
45.05252,22
45.21023,7
46.03822,111
55.94482,245
55.97391,7
57.94735,44
61.04924,36
70.04053,709
70.06444,14
70.52951,11
71.02426,114
71.03309,54
71.17881,16
71.22572,7
72.15539,11
72.35648,10
72.94857,249
72.98121,11
72.99732,19
73.85939,16
73.95809,15
74.03559,669
74.08663,18
74.11359,7
74.18215,5
74.21529,5
74.22996,9
74.28415,8
74.757,14
78.53031,88
85.96053,9
87.06763,564
87.11794,7
87.43356,7
88.05156,683
88.08781,10
88.22476,19
88.35184,5
88.45291,13
88.47926,7
88.67575,7
89.95262,64
90.96154,25
96.97348,488
97.0273,18
97.36301,6
97.4316,12
98.03657,93
98.40118,13
98.44282,10
98.97598,42
98.98789,31
99.01987,247
99.04956,8
108.00768,35
113.04842,1000
113.68031,7
113.97544,65
113.99543,8
114.03316,123
114.11792,9
114.9931,22
116.04634,229
116.93785,61
116.95333,24
116.98863,242
117.04395,11
117.13721,8
117.94823,110
117.96944,6
117.99333,92
118.40522,6
124.98096,89
125.00219,41
126.9813,32
131.05875,128
131.13113,76
135.95815,57
139.92627,16
141.04289,68

Name: DIHYDROOROTIC ACID
Precursor_mz: 159.0400327
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 74
43.02757,269
43.38446,12
43.50117,10
44.02306,113
44.03828,8
44.10821,16
44.12667,19
45.00165,61
45.05451,44
46.03775,145
53.01184,60
55.94496,856
55.97391,15
56.02331,8
56.05211,5
56.95299,15
56.97676,23
57.94525,40
61.05063,65
61.25573,16
61.39288,10
63.01346,129
64.98947,43
70.04079,1000
70.08375,8
70.1335,43
70.2118,15
70.88304,13
71.02479,105
71.22152,12
71.94009,8
72.01983,204
72.04601,10
72.90109,8
72.9487,341
72.99606,28
73.66582,7
74.0002,79
74.03538,556
74.06396,8
74.18237,23
74.32309,6
74.52993,6
80.02473,61
81.00621,9
85.04955,37
85.23172,8
88.05054,72
88.06849,35
89.15431,10
89.95292,113
90.95996,55
96.97328,201
96.99992,9
97.98291,29
98.03616,22
98.96762,52
99.02039,678
99.0567,15
99.15401,15
99.32017,27
99.94785,11
100.95669,29
104.18825,14
107.005,27
113.04807,198
116.04502,56
116.94171,114
116.96042,10
116.98637,8
117.95066,77
118.02446,15
122.96516,78
130.99053,36

Name: DIHYDROOROTIC ACID
Precursor_mz: 159.0400327
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
42.04323,361
42.05577,36
43.02716,181
43.11465,14
43.14522,16
43.16943,10
43.9931,122
44.02269,631
44.0485,12
44.05933,99
44.32539,21
44.88696,23
45.00142,236
53.01266,417
55.94514,968
55.97391,12
56.19425,9
56.48981,6
56.95304,624
56.98184,14
56.99234,8
60.9412,73
60.99596,85
61.0498,104
67.94489,59
70.0388,335
70.05847,11
70.28818,49
71.02412,87
71.03532,42
71.37976,16
71.94066,799
71.97255,135
72.00789,5
72.01831,203
72.40361,14
72.94911,1000
72.98137,17
74.52462,15
89.95035,225
89.96961,24
89.99943,73
96.97374,91
96.99958,14
99.01945,133
99.94783,49
99.96528,8
100.93771,38
112.20602,7

Name: EPINEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
42.03216,10
57.05571,21
58.06448,30
91.05223,12
107.0487,37
120.0784,19
128.10501,8
133.04955,11
135.04236,30
137.05962,12
146.06143,5
148.07475,8
151.0632,28
166.08527,1000
166.13468,27
166.38883,5
166.57262,6
167.09057,5

Name: EPINEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 78
42.03256,269
42.05658,6
44.04786,68
46.06428,13
56.04834,95
57.05664,963
57.09542,17
57.11461,9
57.13562,11
57.2828,11
58.06491,152
58.10626,6
58.49407,8
70.47126,5
77.03757,72
77.11311,7
77.20468,10
77.26881,6
77.34814,5
79.05329,145
79.37525,12
80.04874,74
81.03213,126
81.06648,12
84.08033,26
85.06211,10
91.05423,150
93.06812,30
95.07294,20
101.94597,35
103.43795,10
107.04799,1000
107.08607,25
107.1027,16
107.14235,8
107.27044,17
107.46715,6
109.02731,211
109.26765,10
110.03692,35
111.04094,31
119.04835,58
119.28709,7
120.08029,474
120.12331,6
120.1387,6
122.06088,25
123.0439,243
123.06609,27
125.0569,89
131.04751,55
131.07044,44
133.04953,93
134.03588,58
134.05775,58
134.08167,9
135.04338,497
135.08768,10
135.14826,7
135.28715,14
135.40692,7
137.05909,141
146.05681,31
148.07506,229
148.20189,6
148.2992,7
148.78622,7
149.08252,45
150.05921,11
151.06204,631
151.16494,5
151.34882,9
165.07888,24
166.08516,872
166.14074,13
166.24536,6
166.39324,9
166.46323,10

Name: EPINEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 66
39.02193,9
42.03261,403
43.02228,12
44.04773,58
51.02233,214
51.03593,19
53.03821,25
54.03217,14
54.04517,9
54.71461,12
55.01766,21
56.04844,53
56.20702,9
57.05623,235
57.93381,18
58.06653,7
58.94139,17
65.0375,107
65.05564,6
67.0192,8
67.05497,6
67.18146,10
68.0476,34
70.02773,10
70.06511,51
77.0376,1000
77.07053,19
78.04422,89
79.04172,26
79.05287,155
80.04802,65
81.03232,154
81.05501,25
89.0363,11
91.0537,158
92.04765,34
94.02842,32
94.03863,9
94.06603,21
95.04844,12
101.94864,33
104.04846,114
105.03255,88
105.05588,44
106.03806,19
106.06479,26
106.57426,5
107.04829,134
107.20561,11
107.31325,7
118.06209,12
119.19224,7
120.0534,6
122.05827,36
122.79039,7
123.04304,273
123.48276,8
123.62567,6
132.04082,20
133.05095,74
134.03584,51
134.0585,49
134.34962,11
135.04373,20
136.0361,28
166.08641,22

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
41.03802,36
69.0696,120
84.95951,13
86.09613,1000
103.12222,6

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
39.0221,19
40.96902,5
41.0381,817
43.0533,8
44.04911,30
58.06476,5
67.05381,15
69.06955,446
84.95886,9
86.09603,1000

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02241,508
40.9682,26
41.03806,1000
41.06237,19
42.03271,12
43.04088,47
43.05324,14
44.04883,71
55.93388,11
69.0689,22
86.09604,5

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
78.0337,9
92.04974,52
94.06519,53
120.04466,5
138.05509,1000

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02271,5
41.0385,16
42.03341,26
44.99692,5
51.02244,10
52.03067,5
53.03858,86
65.03868,103
66.03417,8
66.04601,7
67.04166,7
67.05437,75
77.03849,18
78.03391,193
79.04178,41
80.0497,10
92.04945,946
93.05743,81
94.06502,896
110.05987,18
120.04477,21
136.03963,29
138.05492,1000

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
39.02275,204
40.03037,28
41.02561,12
41.03845,185
42.03344,136
44.99674,18
50.01487,34
51.02276,344
52.01786,31
52.0306,415
53.02635,8
53.03857,384
54.03389,14
55.93446,8
65.03862,1000
66.03414,328
66.04603,237
67.04141,159
67.0539,115
68.04905,9
76.0179,8
77.02604,53
77.03784,39
78.03385,528
79.04191,572
80.0497,136
91.04191,11
92.04975,562
93.05741,312
94.06526,281
96.04523,6
105.02109,6
138.05479,8

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
58.0654,833
58.09433,22
84.04358,18
130.05095,30
161.09215,1000
161.13992,27
161.31583,5
161.54973,5
169.09633,13
170.08359,6
187.1093,5
197.092,15
215.10303,611
215.1784,6
216.25918,6
227.10261,100
253.48588,11
273.10874,66
290.1352,294

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
58.06529,1000
58.09418,31
84.04432,65
96.08133,5
102.05489,6
124.07522,6
130.04988,66
142.04952,7
161.09196,79
169.09544,9
170.08076,28
197.09049,7
215.10069,19
227.10206,35
272.11863,6
273.10981,19

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03855,85
56.04947,51
58.06532,1000
58.09391,29
58.6915,8
68.05167,10
74.024,16
76.03864,65
80.05125,6
84.04453,383
84.07916,7
84.33021,6
96.0803,74
115.07564,6
123.09115,32
124.07429,15
170.08092,6

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.04688,17
44.05785,65
54.95601,10
56.05862,16
57.04315,9
60.05273,6
68.05907,9
70.07597,7
72.0543,1000
72.08596,19
72.1658,6
72.24818,5
72.45512,8
72.46142,6
73.05682,7
80.05797,14
81.04325,15
84.05438,27
85.03805,12
88.04759,6
90.06427,11
96.05534,167
98.06968,72
108.05598,7
116.08088,12
126.06722,56
127.04942,25
132.07689,10
138.97399,5
144.07773,126
145.05933,7
162.08865,329
162.53336,6

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
42.04123,30
43.02675,19
44.05775,265
44.08342,5
45.04159,22
55.06342,11
56.05848,50
57.04239,28
58.0381,27
60.0538,55
61.03755,41
68.05871,27
69.04236,39
69.06467,9
70.03639,18
70.07448,123
72.05427,1000
72.08618,16
72.18167,7
72.29479,7
72.34877,6
72.3781,6
73.03884,7
80.05984,68
81.04192,6
84.05535,29
85.03857,82
86.06926,17
91.04889,7
96.05516,138
97.03955,32
97.06567,10
98.07154,104
100.04974,9
103.05049,11
108.05547,8
109.04015,9
114.06533,11
126.06686,13
127.05062,29
162.09183,16

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
41.04653,65
42.0424,26
43.02601,172
43.04935,32
43.06126,55
43.13598,11
44.02164,7
44.05757,1000
44.08322,19
44.09996,11
44.36309,5
45.04214,89
53.04645,97
53.11645,21
54.04278,49
54.05737,6
55.02584,75
56.05803,9
57.04076,11
60.05272,34
61.03809,58
65.04769,33
68.05896,36
69.04161,11
71.02188,29
71.04547,8
72.05453,159
72.19789,6
79.02796,16
84.05624,17
85.03885,32
96.05541,67

Name: 4-HYDROXY-PHENYLGLYCINE
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJCWONGJFPCTTL-ZETCQYMHSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)N)O
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
54.2202,17
76.82402,6
77.03908,47
84.08123,24
84.95966,45
85.96175,13
94.96486,15
95.04894,77
105.04211,9
117.93038,21
123.04438,469
123.08604,7
123.13775,6
123.19022,9
123.28268,6
123.607,5
126.94401,20
142.90376,20
151.03884,1000
151.19,8
152.04276,19
168.06159,11

Name: 4-HYDROXY-PHENYLGLYCINE
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJCWONGJFPCTTL-ZETCQYMHSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)N)O
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
40.97058,20
43.01652,35
55.01821,24
55.05431,38
55.93269,26
56.94184,27
56.96409,37
58.94177,32
67.05426,64
71.92904,27
77.03846,316
77.87224,6
79.05233,33
83.93762,90
84.94707,17
84.95958,117
85.96175,59
87.94298,22
95.049,1000
95.08676,13
95.11047,9
95.40212,8
95.57529,7
109.02686,22
119.25365,6
120.954,27
121.95191,24
123.04377,682
123.08609,6
123.22096,7
123.24429,11
123.41003,8
126.98565,28
130.04067,31
139.9617,14
151.03793,170
151.38518,7

Name: 4-HYDROXY-PHENYLGLYCINE
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJCWONGJFPCTTL-ZETCQYMHSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)N)O
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
40.9695,30
51.02198,312
51.05099,7
55.01737,198
55.03108,15
56.96297,60
57.9366,12
60.98608,46
66.04548,34
67.05348,240
67.07085,17
67.62985,14
71.92774,102
71.94578,8
72.12272,7
77.03817,1000
77.07022,14
77.09885,8
77.20824,30
77.44964,7
77.46921,15
77.78947,19
85.37366,15
85.96169,25
92.14507,10
95.04852,322
95.31749,15
105.22733,15
118.91968,43
119.37121,12
123.44863,13
158.68565,13

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 253.0083719
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
83.08464,41
84.96049,109
103.12492,27
117.99616,14
119.01118,506
119.05305,8
119.11759,5
119.14025,10
120.96629,638
121.00797,6
121.22435,5
121.79085,12
121.83424,17
125.60118,9
136.92928,54
151.0394,59
155.03541,21
162.97878,20
167.44058,24
170.85239,14
170.934,15
180.97658,8
192.99154,23
193.92905,8
194.85963,26
194.95651,18
195.95723,20
198.92646,25
208.00037,51
208.06028,8
208.98333,14
211.96903,20
216.94435,10
216.98529,15
217.85617,15
222.98024,28
224.96037,25
232.7507,17
234.94971,15
234.99581,252
235.99222,115
236.61468,7
250.96368,9
252.88288,26
252.93762,18
252.98011,37
253.00878,1000

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 253.0083719
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 58
30.76332,24
47.626,29
54.0794,44
57.06892,103
84.96174,796
85.01461,9
85.12024,30
96.9362,119
96.9487,27
97.02853,113
99.98404,193
118.88794,135
118.92185,159
119.01078,1000
119.14774,7
119.29265,19
119.4441,9
120.96695,936
123.09029,65
124.96308,9
125.42327,23
131.92718,140
133.34071,27
136.9292,387
136.95302,11
137.02143,137
137.37522,18
144.91552,123
152.43867,110
154.95358,153
158.96436,345
171.41141,34
173.04172,267
174.97831,26
188.91493,42
189.98794,120
190.57581,44
191.08146,12
193.90862,101
196.92615,26
198.92998,414
203.91113,78
206.91911,64
211.9733,57
216.86555,78
216.93896,59
218.10298,24
222.92705,74
234.83629,79
234.85404,23
234.95037,74
235.13111,169
236.0274,86
236.05913,8
240.62978,100
240.66733,13
252.827,132
253.00416,106

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 253.0083719
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
31.52733,226
35.82912,88
54.93623,623
64.45381,106
70.06436,470
72.98502,523
73.0048,71
73.97599,624
74.93091,635
84.96101,589
84.97917,50
95.04982,81
102.92681,497
104.10474,289
105.31446,141
116.93203,519
117.95988,289
118.9203,773
122.94225,414
126.94814,456
131.97924,348
134.8918,410
137.17005,66
138.96511,494
148.90758,454
161.89384,389
162.89602,174
164.90551,572
171.85773,877
174.8772,182
176.97879,280
180.91581,210
198.93103,488
208.89366,1000
208.92325,120
209.92393,424
216.93923,177
244.92575,161
244.95558,50
246.95008,62

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 79
41.03854,36
43.01728,109
45.03346,136
49.02832,39
53.03878,18
55.01814,401
55.03955,12
57.03361,842
57.06286,12
57.10495,8
57.22055,8
57.27576,6
57.28628,9
57.42575,5
59.01153,24
59.04892,165
61.02807,227
61.04775,23
61.27217,20
69.03313,467
70.036,16
71.0127,191
71.05087,28
73.02839,1000
73.06163,17
73.20245,5
73.24589,5
74.95396,17
75.04423,26
77.02293,54
80.84726,5
81.03319,25
82.95757,11
83.01413,24
85.02809,746
85.06246,15
86.9568,22
87.045,264
87.09341,6
87.29488,5
87.42123,8
90.96745,6
93.97674,29
95.04949,19
95.06325,6
97.02808,491
97.50471,5
99.00979,11
99.04398,17
103.03922,152
104.90243,22
104.99363,30
107.08238,8
113.02383,58
115.03904,800
115.07939,12
118.96531,6
125.02258,257
129.89359,7
132.98767,35
133.00507,15
133.04979,722
133.08593,29
133.51902,13
134.12123,6
136.93255,7
137.96332,13
138.42645,8
143.03375,40
146.91292,12
147.95759,16
150.91042,35
151.00498,14
160.90555,11
160.98147,44
166.97457,31
178.90782,42
178.94408,17
179.05594,10

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 92
41.03876,329
41.06282,10
41.19876,5
41.50712,7
43.01755,271
43.05476,13
43.05934,7
45.03343,508
45.05887,11
46.33929,6
47.01322,6
49.02757,13
53.0012,13
53.0377,83
55.0179,584
55.04554,9
55.05715,6
55.16283,17
57.03339,919
57.07345,9
57.08132,5
57.47754,7
57.93459,15
59.04933,96
60.06802,19
60.98611,27
61.0289,188
61.20382,7
64.40352,5
67.01685,7
67.61013,7
68.99772,15
69.03327,1000
69.06598,14
69.13305,6
69.1536,7
69.21394,11
69.58736,7
71.01274,431
71.06472,6
72.00334,15
73.02794,442
73.93742,16
81.03328,49
84.95867,16
85.0281,243
85.10152,11
85.13937,6
85.27729,6
85.63764,14
85.95706,22
87.00225,16
87.04237,45
88.98136,23
90.97857,20
92.05675,31
95.00994,11
97.02855,268
97.0991,5
97.15595,7
97.19273,10
97.40524,7
97.48619,12
99.00654,41
99.04232,40
100.95733,10
102.93086,7
104.90023,60
104.99254,113
105.03185,41
105.07147,8
106.96595,41
110.97344,23
114.95039,9
115.03822,37
116.90943,31
116.92531,6
116.96269,11
116.99272,7
117.78631,17
123.04494,35
125.02288,122
128.90475,21
132.90491,43
133.90409,11
136.75796,5
136.90284,32
143.83723,7
150.91419,7
156.91018,12
160.90925,11
160.93626,7

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 64
39.02304,305
39.03643,14
40.96931,44
41.03857,1000
41.06951,6
41.31895,16
41.49221,19
43.01745,778
43.04334,22
43.05704,30
43.11177,12
43.16426,12
44.9968,208
45.03368,534
45.06041,7
46.96797,28
51.02203,160
52.99944,66
53.03812,227
55.01869,127
55.23092,7
55.93215,15
55.98144,13
56.53135,19
56.94191,159
56.96328,41
57.03341,844
57.22573,8
59.04965,106
59.36407,11
60.9576,55
60.98478,180
61.02925,120
61.1384,22
61.2359,31
65.94353,74
67.01732,24
67.93635,15
69.03328,230
71.0125,446
71.14969,10
71.26111,10
71.91689,16
72.93465,36
73.02798,230
73.15264,12
73.34109,14
77.60306,35
78.99651,85
85.03115,144
88.06896,13
88.98008,132
91.10779,21
96.91617,80
104.90066,229
104.99271,34
116.93288,83
118.92139,149
118.94669,6
123.00198,70
132.90476,22
160.61371,5
161.92033,8
169.00884,10

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
77.03825,68
91.05363,23
93.06921,54
103.05425,56
121.06434,1000
138.09314,5

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
51.01956,7
53.00149,6
55.01827,14
65.03932,11
77.0384,1000
77.07139,30
77.09494,6
78.04631,11
79.05171,8
81.03469,12
81.93493,11
91.05438,447
91.09096,11
93.06963,461
93.10685,7
93.41026,5
94.04091,22
95.05005,14
102.04545,12
103.05422,843
103.09347,22
105.04366,37
121.06435,767
121.10686,18
121.18516,5
125.92783,5
136.07621,8
138.08764,5

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02256,66
41.03803,26
50.01426,10
51.02245,390
51.05115,7
51.06094,9
53.03826,24
55.01745,15
65.03856,106
66.04644,14
75.02203,7
76.02859,8
77.03826,1000
77.07153,33
78.04572,28
91.05367,128
93.06902,7
94.04084,23
101.03706,11
102.04567,26
103.05433,62
105.04358,9
120.9876,6

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.02181,11
51.02181,37
56.96458,104
72.9366,7
77.03852,322
77.07169,6
80.98991,8
93.03249,62
95.04934,1000
95.10041,14
95.12412,5
95.16823,5
95.23953,6
95.25718,9
95.27652,7
95.31504,5
95.4527,6
95.78612,7
121.00522,7
121.02854,503
121.39187,11
139.03897,213

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
30.80929,6
39.02262,43
41.03849,13
44.99715,17
45.01294,24
51.03891,7
56.96477,75
57.93335,16
65.03837,201
65.11911,8
65.9827,6
67.05285,49
68.11085,6
77.03817,1000
77.07117,12
77.245,14
79.98324,14
93.03343,188
93.05282,15
95.04839,382
105.04597,45
121.02867,650
121.14317,9
121.41777,9
121.74436,12
139.00673,25

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.02307,135
41.03804,210
51.022,973
51.04858,17
51.25421,5
54.94605,29
55.0191,33
56.96381,212
57.16505,13
57.66795,14
65.03847,1000
65.06856,16
65.14146,23
66.0646,23
77.03797,467
81.48233,8
94.03974,45
121.02624,102

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
53.00192,14
105.03436,18
114.03254,11
120.97066,20
132.04686,61
132.99,17
147.00385,18
160.0414,919
160.10968,15
160.43108,7
177.95333,18
178.05127,88
178.56009,9
178.62205,8
188.03599,558
188.08667,16
206.04616,1000

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
51.02312,8
77.04006,32
104.05182,25
132.04643,238
160.04114,1000
160.088,16
160.15685,6
160.46059,6
178.05219,118
188.03623,28
206.0446,34

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
39.02374,18
51.0236,70
55.93373,8
63.02374,20
65.03958,26
68.01309,49
77.03999,634
77.19955,11
77.25281,8
78.03676,18
91.01821,34
102.03444,27
104.0515,411
104.10598,5
105.03575,86
114.03521,28
130.02928,17
132.04637,1000
132.09033,21
132.15431,6
132.17124,7
132.29036,6
132.35011,6
132.3821,5
132.42652,10
132.58946,6
132.6581,6
132.90239,7
133.03016,5
160.04108,29
178.05008,13

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
77.0267,14
81.05612,6
93.0573,6
95.07379,6
97.05244,12
119.07063,11
121.05115,31
123.06904,10
133.0514,7
143.07162,6
147.06507,7
147.10188,8
149.08318,6
151.09784,6
165.07522,7
171.06926,11
175.0962,5
177.10944,8
179.05728,7
181.08455,6
183.10358,6
185.0821,16
187.13233,6
195.10202,7
201.07591,10
209.12054,14
213.1123,7
229.1043,6
235.11782,5
241.14397,6
245.10024,8
247.13086,7
249.11975,10
253.13974,5
263.12685,6
267.16052,34
269.17738,27
281.14071,10
281.17584,14
285.16669,7
291.15838,8
297.17094,20
299.18345,7
309.17025,56
315.18337,5
327.18291,87
328.14671,7
345.1927,23
363.2039,1000

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 193
43.00711,112
43.15504,11
49.01769,30
55.00605,20
55.04385,12
65.02757,26
71.03644,34
81.06101,60
81.47431,9
83.03719,50
91.04195,36
93.05846,111
95.0719,80
97.0526,154
97.1977,10
101.04886,65
105.47934,11
107.0375,25
107.07401,64
107.72523,7
109.05276,98
109.09019,33
110.06068,27
117.05501,51
119.07378,217
121.05231,1000
121.09277,34
121.17282,7
121.29984,19
121.37565,7
121.59938,5
121.67059,8
123.03188,49
123.06889,42
123.49832,11
127.02876,23
129.05548,29
130.06187,35
131.07223,34
131.32402,8
133.08871,55
135.06657,107
135.10342,37
135.20499,7
137.08135,46
141.05787,94
144.04812,5
145.05047,57
145.08862,205
147.06756,98
147.10508,165
147.51792,8
149.08225,70
149.12166,34
151.09685,18
155.07328,44
156.07957,24
157.08459,104
157.33701,9
159.06591,100
159.10452,93
159.13567,6
159.15076,6
159.23857,8
159.27904,6
160.10412,18
161.08282,58
161.11755,45
163.05842,6
163.09913,139
164.24723,6
165.0792,26
165.11063,37
167.07293,33
167.08956,55
169.08618,18
171.10165,117
171.15228,6
173.08129,99
173.11708,76
175.09782,28
177.11437,57
181.08493,43
183.10448,83
184.10663,18
185.08223,89
185.11745,106
185.19771,6
186.12799,12
187.09659,118
187.14459,11
187.28086,7
189.11319,13
191.09003,10
193.08443,8
195.10275,60
196.11322,9
197.11897,21
201.11378,138
205.10783,80
208.11175,25
209.11819,198
211.09499,21
211.13849,20
213.11387,48
213.14822,25
213.16479,6
215.13008,27
217.10767,44
221.12023,63
222.09497,17
223.0957,58
223.13528,58
223.31795,12
223.34904,9
225.11598,75
225.14809,44
225.43068,6
227.12763,95
228.13227,25
228.29932,12
229.10421,22
229.14345,75
231.16343,11
233.93339,21
235.13377,17
239.08774,21
239.12835,84
239.17026,5
241.14792,194
243.12448,39
243.15909,70
243.27505,10
243.63596,5
245.14288,15
247.11141,12
249.15021,36
251.1283,78
251.16492,30
251.34169,9
251.45067,6
251.53748,22
253.14628,55
254.15267,11
255.12283,28
255.15731,24
257.10232,6
257.17241,16
258.12857,17
259.15436,37
259.18138,6
261.13617,61
263.12629,31
263.16866,48
265.3863,8
266.14633,42
267.12698,19
267.16034,364
267.57586,13
267.66113,6
267.94545,10
268.0919,9
268.16641,38
268.96366,5
269.10596,7
269.13937,38
269.17557,152
273.14813,60
279.15917,32
281.13593,62
281.17687,124
281.51565,18
282.19652,9
283.14986,34
284.16712,16
285.17119,104
291.15963,109
291.8746,20
294.70075,6
296.16019,49
297.16776,96
299.18614,52
309.17056,269
309.25771,12
309.46668,5
309.79567,22
310.26813,12
315.18561,90
327.18215,525
327.87569,9
329.0672,6
345.19387,188
363.20391,704

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 199
43.00783,127
49.01839,22
55.00713,65
55.04334,66
55.24821,8
57.02419,26
61.01733,85
61.0331,13
67.04284,51
67.1503,5
69.05852,99
69.21737,10
71.03684,79
77.02717,49
79.0425,114
81.02383,12
81.05812,134
83.03756,60
83.07467,21
91.04136,214
91.46756,8
93.05699,118
93.14357,5
93.33505,10
95.03825,85
95.07423,137
95.20627,8
97.05312,234
97.17766,15
99.03256,36
99.81533,6
105.05784,294
105.90449,14
107.03707,89
107.07248,190
107.41889,9
109.01302,11
109.0524,224
109.08818,46
109.34245,10
111.03284,53
113.04717,15
115.04428,23
117.05685,130
119.03325,45
119.07317,208
121.05168,1000
121.08615,35
121.16134,8
121.18147,8
121.26081,15
121.28377,7
121.39476,11
123.06748,228
123.14689,7
128.04768,56
128.0771,5
129.056,170
131.03636,26
131.07218,183
133.04796,8
133.08646,86
135.06841,145
135.10461,22
135.2656,6
137.08132,14
141.05785,122
142.06579,23
143.07304,180
143.31999,6
145.0514,123
145.08775,166
145.38211,14
146.09946,49
146.4647,7
147.06643,69
147.10381,212
148.07555,12
149.12018,11
151.05907,46
154.06353,37
155.02637,9
155.07202,51
155.29847,15
155.38144,14
155.69349,7
156.08032,35
157.0495,46
157.08675,162
157.14228,6
158.09638,57
159.06758,48
159.10371,104
159.25168,7
159.76951,5
160.62269,6
161.08102,59
161.51352,10
162.08819,17
163.0582,34
163.09796,150
165.05261,22
165.11533,33
166.06463,28
167.07318,34
168.07988,21
168.36363,11
169.08691,65
170.02227,10
171.06425,36
171.1004,64
171.24776,7
172.11133,24
173.08092,60
173.11691,67
173.57448,11
175.09723,74
175.13288,17
175.33263,6
177.07609,9
177.11391,18
179.07043,33
179.37701,5
180.07753,52
181.08842,143
183.06344,25
183.10101,104
184.10864,15
185.12023,20
187.09116,15
187.13408,60
189.11353,18
192.08079,28
193.08591,37
194.09184,88
195.10251,28
195.1171,8
196.1058,23
197.08306,19
197.11619,20
197.14155,6
197.21962,6
198.12904,16
199.097,32
199.13558,35
200.10602,26
202.06262,29
206.09639,11
206.30634,9
207.10247,50
209.08016,11
209.11869,113
209.14567,10
210.12836,21
211.09569,40
211.13099,14
214.12348,7
215.12796,85
215.15814,9
217.1096,5
219.10127,17
220.07422,17
222.12117,13
223.13589,83
223.26607,8
224.10419,13
225.1092,21
225.14647,30
225.21211,7
226.11805,39
227.16559,46
228.13716,49
231.5714,7
236.10617,19
237.14702,11
238.12145,26
239.1252,37
239.16256,10
242.15274,23
243.16125,16
248.10689,10
249.15037,10
250.12105,35
251.0873,22
251.12706,12
252.13711,29
253.14566,18
257.13825,18
262.12163,38
265.14297,49
266.15317,22
267.15673,40
269.17591,36
271.15167,19
279.12351,24
281.14091,8
282.15069,48
294.14506,39
301.16368,6

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
79.94115,60
80.05136,129
84.95929,28
84.97622,7
100.96309,53
103.99872,126
106.06478,126
106.92702,14
112.94605,43
116.90871,98
116.93228,232
116.97394,141
117.05657,93
121.01118,229
121.05359,13
121.99604,291
122.04397,6
130.06549,186
132.08207,152
132.22123,8
145.00975,145
145.02931,112
162.95311,101
163.01674,135
163.12367,1000

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
40.96855,165
44.99167,74
60.98607,697
61.01699,17
67.0542,348
71.94029,158
72.98796,303
73.01164,19
73.02055,11
73.96899,146
75.00295,178
78.98502,465
84.17122,22
85.66649,49
103.05421,295
103.99947,109
104.99467,313
106.07537,27
114.99776,84
117.05389,44
117.15399,20
119.07087,299
120.08092,339
130.06485,1000
130.11602,13
132.08134,812
140.00845,176

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
53.93921,37
54.03253,890
54.06176,51
55.9325,97
56.94253,143
57.02874,277
60.9869,419
61.00253,54
61.66743,302
61.92953,83
77.46875,89
78.98403,204
84.08191,817
84.17515,77
90.04698,1000
90.79351,122
91.04821,582
103.05255,617
117.06031,589
130.06452,269
132.08143,153

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
131.07456,6
143.07522,11
159.06996,22
174.09331,1000
216.10382,66
233.13042,39

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
86.0614,9
115.05561,6
130.06683,17
131.07485,50
142.06766,12
143.0748,54
144.0829,21
147.08227,7
159.07,204
159.11802,7
162.09386,7
174.0934,1000
174.16152,40
216.10264,12

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
43.01891,53
60.04547,10
65.03846,11
77.03968,18
78.04781,28
79.05569,6
86.0603,6
89.04106,7
90.04806,8
91.0558,65
102.04898,8
103.05577,72
104.05152,9
104.06375,68
105.05905,89
106.0437,8
106.06483,10
107.05183,8
115.05607,138
116.04954,14
116.06347,21
117.05934,30
117.071,38
118.06422,5
121.06649,10
127.05627,15
128.0657,12
130.06681,957
130.11044,32
130.14082,12
131.0504,19
131.07465,1000
131.13469,27
132.04692,37
132.05898,31
132.08265,11
140.05278,6
141.05615,9
142.06614,72
143.0747,387
143.12034,10
144.04341,13
144.08162,44
147.07006,25
147.08154,19
158.06168,61
159.0699,609
159.1177,18
173.08503,13
174.09304,88
182.06016,6

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
43.0104,195
43.03594,8
55.9266,47
61.01928,286
61.03535,37
69.35478,29
71.48043,218
72.03551,1000
72.25115,12
72.54771,33
72.92902,74
73.01847,106
73.14787,11
84.93785,41
90.04445,675

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
43.00866,224
44.98979,511
45.01861,29
55.45204,28
73.02009,1000

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
43.83988,54
44.98917,1000
45.00243,58
45.01491,18
55.92654,109

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
65.03451,17
75.0193,14
77.03468,207
77.33326,8
81.93395,33
92.04521,23
93.05252,12
94.06105,349
94.11317,6
94.45311,5
96.99959,8
105.03836,9
109.9383,13
120.04046,185
121.02453,33
138.05058,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
39.01967,29
51.01871,109
65.03497,938
65.06593,20
65.15316,27
72.9318,53
75.0197,37
77.03448,1000
77.06804,12
77.1541,5
77.21094,6
77.22856,13
77.3209,7
77.44622,7
77.75232,8
81.93331,121
92.04519,351
92.11479,9
93.02858,109
93.05249,271
93.14158,8
93.19832,12
93.25218,6
93.62502,7
94.06112,359
94.09745,8
94.11315,15
94.18398,7
103.01463,70
109.93772,20
120.03996,417
120.86703,11
121.02405,85
121.03379,51
138.02868,16
138.0498,206

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
39.01966,412
39.09111,5
39.13952,8
39.19559,7
39.95837,7
40.01334,12
40.02661,9
42.03009,28
44.99304,23
50.0113,54
51.01912,482
51.04556,11
55.93077,28
64.9745,48
65.03505,1000
65.06548,17
65.12411,6
65.24375,6
66.03057,35
66.0424,154
67.04991,23
74.01193,43
75.01902,228
75.5205,7
77.03468,260
81.93435,21
91.03766,19
92.04645,35
93.05297,106
103.01348,9
120.03763,11

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
77.04024,7
115.0553,5
117.07134,22
127.05725,8
132.08356,5
143.07453,9
144.0833,1000
144.14619,43
145.08452,7

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
77.04062,5
91.05653,22
103.0571,7
104.05221,7
115.05716,48
116.05081,14
117.06031,32
117.07209,165
117.11389,6
127.05698,58
128.05256,12
128.06253,9
132.08583,6
142.06776,5
143.07526,149
144.08342,1000
144.14632,43
155.0638,14

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
39.0245,61
51.02409,42
52.03135,6
63.02546,20
65.04103,104
66.03653,8
67.04431,13
75.02546,14
77.04076,367
77.07414,8
78.04701,8
79.05678,20
80.05074,11
86.68599,9
87.02746,9
89.04056,190
90.04859,225
90.08863,7
91.05665,642
91.10663,14
101.041,35
102.04846,57
103.05649,22
104.04885,12
115.05658,1000
115.09675,32
115.70884,5
116.05262,46
116.06467,138
117.06051,585
117.1409,6
118.06598,11
126.04831,36
127.05707,149
128.05187,70
128.0614,44
129.06027,38
130.06804,24
132.08196,34
142.06718,120
143.07561,527
143.12216,11
143.13934,12
144.08247,67
155.06346,35

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 208.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
93.06958,6
120.08101,1000
120.12274,37
120.1395,38
120.29333,7
121.08562,6
149.05914,20
162.09165,134
166.08668,496
166.15445,10
208.09807,14

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 208.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.01698,12
77.03879,13
93.06964,8
103.05464,45
107.04861,20
120.08082,1000
120.12291,40
120.15135,19
131.04951,20
166.08627,18

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 208.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
42.03315,32
43.0173,125
51.02299,13
54.03392,17
65.03842,11
77.03928,285
77.07186,6
78.0329,12
79.05429,45
84.95938,21
91.05468,108
93.0556,8
93.07018,173
101.03739,8
103.0545,1000
103.09316,31
103.14048,6
103.4864,6
105.06784,10
107.04961,21
118.06284,9
119.07344,16
120.08071,909
120.12247,22
120.15134,7
120.22412,5

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
108.0458,11
112.96931,7
130.06558,6
172.08726,25
182.05544,5
198.06786,41
200.08074,10
243.08908,1000

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
67.05518,20
77.03835,25
116.04908,23
119.06102,15
128.99321,8
134.25107,5
145.07437,44
157.06662,27
170.06895,23
172.0879,1000
172.13964,11
172.15891,6
172.30974,6
172.42392,5
172.45182,5
172.72519,11
172.87175,13
174.10049,21
182.07242,46
197.08477,27
197.8156,13
198.06816,658
198.11685,8
198.36122,5
198.42212,8
198.68001,8
199.3282,6
199.56906,10
200.08282,179
200.68419,6
216.08044,89
226.06599,10
243.08867,904

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
52.01768,71
67.53686,16
76.11455,30
77.03956,446
77.07223,6
77.09816,9
77.13631,19
81.07056,32
91.05483,279
101.03818,52
102.04824,30
102.1857,9
103.05523,1000
103.19255,6
103.22449,12
103.50711,6
104.04976,136
115.49064,10
116.05135,317
116.09262,6
117.04283,54
118.06578,431
118.10838,13
127.04005,25
128.04857,96
128.07139,8
130.06575,555
130.12437,6
130.94495,29
131.07351,65
134.9136,17
143.06344,46
143.90024,7
145.07764,601
145.12382,8
145.39392,6
145.60559,20
153.04677,54
153.25056,13
156.0554,58
157.07628,57
157.10549,6
157.27733,19
170.07332,627
170.37227,7
170.40404,12
170.5719,12
171.0811,20
172.08873,322
182.07193,60
197.07944,39
198.06646,352
198.1233,5
198.84323,7
200.0799,15

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
42.03456,6
77.04009,23
91.05598,12
93.07139,36
103.05613,128
120.08235,1000

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
42.03458,24
51.02363,8
77.04021,245
79.05593,8
80.0511,7
91.05596,126
93.07127,104
102.04797,12
103.05594,1000
118.06686,14
119.07454,18
120.08246,410

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02392,6
41.03956,8
42.0347,16
43.04274,7
51.02409,262
53.03972,5
65.03996,100
77.03996,1000
78.04767,8
80.05095,8
91.05593,172
95.05129,5
102.04793,18
103.05603,79
105.04663,8
118.06728,13

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
91.0531,12
117.06767,26
119.04863,10
127.05387,34
131.06619,8
143.07344,18
144.08026,1000
144.12449,22
144.14402,22
155.058,7
162.05258,6
162.09037,56

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
43.01625,15
45.03424,15
74.01485,8
77.04032,6
91.05407,15
103.0538,26
104.04795,11
115.05337,112
116.04925,20
116.0615,18
117.05592,45
117.06945,257
118.06524,20
127.05373,132
128.053,24
128.50703,6
130.06524,43
131.06826,16
141.05754,8
142.06231,12
143.07242,190
144.08041,1000
144.1275,23
144.1571,9
155.0593,14

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 76
39.02384,62
41.02261,49
41.03773,28
41.06257,6
51.02195,71
51.03856,5
65.03886,146
66.03271,45
66.48043,16
67.04179,23
75.02068,10
77.03819,583
77.07103,9
77.10983,7
78.04289,108
78.0716,7
78.3298,10
89.03796,315
89.05634,10
89.06928,6
89.10457,6
89.27764,5
89.41066,6
89.46326,8
90.04618,662
90.09868,8
90.11816,5
90.19435,6
90.32971,6
91.0544,784
91.25166,12
91.28194,6
91.59898,9
101.03638,40
102.0432,19
103.05381,29
104.05816,34
106.06458,23
115.05371,1000
115.09383,10
115.26164,6
115.38105,6
116.04684,23
116.06232,288
116.48099,12
117.05822,867
117.0959,28
117.15005,5
118.06297,46
118.18239,10
126.04468,31
127.05392,153
127.1517,11
128.05037,135
129.05595,130
129.36903,7
129.40658,6
130.06472,650
130.08745,46
130.10805,7
130.25051,6
130.37758,5
130.43644,6
131.06536,36
141.05509,95
141.43741,5
142.06343,259
142.10764,7
143.07211,544
143.34471,14
143.40712,9
143.45289,14
143.55696,15
144.07859,50
145.06459,29
155.05829,47

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
84.95954,8
119.03602,16
125.00363,9
126.01255,37
133.05195,9
134.05923,26
152.01579,41
167.03921,1000

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
67.02944,16
70.98294,28
71.99162,7
82.98253,14
84.96029,24
92.02594,6
94.03989,7
97.9937,9
98.00424,9
99.00129,56
106.04034,84
107.04765,16
108.05689,7
113.01749,9
119.03567,369
119.0766,11
120.0443,13
121.05024,28
125.00492,107
126.01248,419
126.0545,12
133.05125,51
134.0591,263
134.12103,6
140.02865,38
152.01574,532
152.06269,16
152.09524,6
167.03891,1000

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
40.0181,67
41.02774,7
42.03368,15
43.02937,26
43.97149,10
44.97934,80
46.99468,10
52.01784,40
53.01193,5
53.02716,29
54.02155,57
55.02975,43
58.99609,16
59.9916,8
65.01443,201
65.04303,6
66.02099,49
67.0295,201
69.97345,10
70.04046,68
70.98285,595
71.01441,14
71.02637,13
71.0359,7
71.39956,7
71.99097,107
72.99975,16
77.01416,62
79.02854,21
80.0371,38
81.03282,185
81.97492,31
82.98313,163
83.04666,9
83.9907,11
84.95796,12
91.02774,11
92.02487,235
93.03238,41
94.04092,62
96.05501,14
97.99378,569
98.03096,14
99.00196,99
106.03973,67
107.04769,112
119.03627,198
119.0769,6
119.2092,5
119.99607,7
120.04299,37
125.00487,1000
125.04674,31
125.06457,32
125.14911,6
126.01281,80
133.05165,12
134.05851,36
135.99283,9
152.01615,166

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
44.04876,53
117.06824,8
132.08057,201
132.12455,6
143.07379,10
144.08054,1000
175.12157,10

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
44.04901,87
91.05336,9
115.05339,24
116.05048,8
117.0572,20
117.06944,106
127.05397,28
132.0806,157
143.07188,66
144.08041,1000
144.14341,47
155.05762,5

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
39.02214,14
41.03796,22
44.04887,368
44.07442,9
44.08418,6
44.09107,7
51.02248,41
52.02962,6
54.03318,11
55.0411,7
63.02201,14
65.038,139
66.03321,17
66.04538,27
67.04179,40
75.02268,11
76.03113,11
77.03833,272
77.07218,5
79.05445,29
89.03771,166
90.04568,136
91.05378,879
91.1039,23
93.05533,6
101.03803,59
102.04771,20
103.05396,81
104.04895,9
105.0449,11
106.06373,12
115.05378,1000
115.09457,37
115.13467,7
116.04972,61
116.06146,164
116.10557,6
117.05647,734
117.06863,463
117.12646,17
117.13844,13
118.06345,28
126.0454,22
127.0542,249
128.05022,123
129.05729,25
130.06381,38
131.07274,15
132.08093,44
133.06418,7
141.05756,15
142.06428,89
143.07269,684
143.11771,18
143.13622,17
144.08083,176
144.11359,9
145.06408,12
155.05976,36
157.08088,9

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
51.02907,6
78.05304,5
89.04357,56
117.03958,84
125.06749,9
134.04174,27
145.03541,524
145.07991,9
145.15124,7
149.06673,32
151.04454,9
153.06166,12
164.91113,6
177.06166,1000
177.11168,21
177.14914,6
177.16143,6
177.97022,6
195.06666,11

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
65.04347,9
78.05111,30
79.06074,42
79.14483,11
89.04501,623
89.09517,11
89.19031,8
91.05964,38
91.51548,7
93.04067,59
93.07521,13
101.04254,15
103.06011,18
106.04531,47
107.05302,8
110.99565,21
117.04025,993
117.08224,20
117.31416,6
117.57037,6
119.0518,14
121.07097,71
125.06597,29
130.9965,13
133.07107,8
134.04227,255
134.31064,5
134.98172,6
135.05258,8
137.06681,13
145.03495,1000
145.07972,14
145.11264,7
145.66998,6
145.72021,6
146.0386,11
147.05111,12
149.06724,432
149.11632,6
149.1333,6
149.28129,7
149.36985,10
149.57514,9
150.06905,23
151.08496,11
161.02423,13
162.03836,29
162.95445,7
177.03637,19
177.06145,379
177.18975,10
177.30007,5
177.52382,5
177.60093,6
177.74928,6
177.90669,8
178.06473,12

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
39.02689,5
43.0217,12
52.03561,23
53.00621,11
63.02826,202
65.04359,38
66.01696,7
76.03492,9
77.04439,80
78.05181,345
78.12828,5
79.05919,10
89.04432,1000
89.0803,15
89.09471,12
91.05877,55
93.0384,45
105.03896,48
106.04747,106
107.05351,32
117.03976,71
118.04895,13
132.90742,6
134.04304,46
135.04977,6

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
65.03957,6
77.03974,5
115.05617,14
115.08207,11
117.0584,6
130.06645,24
132.0831,151
142.066,34
144.08239,215
145.07835,133
146.05914,6
159.09391,1000
159.14337,35
159.16105,32
170.06138,26
187.08876,592
187.13965,15
204.1146,28

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
42.03579,9
44.01469,25
73.04145,42
103.05573,8
104.05272,13
115.05646,67
117.05883,48
118.06706,70
127.05861,10
130.06725,214
132.08309,801
132.14398,15
132.15477,9
133.07972,16
134.06404,16
142.06796,195
143.07394,47
143.28055,6
144.04668,13
144.08264,649
144.1272,14
144.2116,10
144.24946,6
145.07758,255
145.12488,8
158.08558,36
159.09374,1000
159.14057,24
159.16105,24
159.2035,6
159.3111,5
160.0742,11
160.31242,5
169.07865,15
170.06148,112
187.08758,59

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
44.01373,42
45.04652,9
51.02287,15
55.02007,21
56.04902,10
63.02396,5
65.04084,20
66.03297,18
67.04226,65
74.01771,8
77.04014,173
78.03514,7
79.24487,5
89.03962,34
90.04825,67
91.05543,154
93.06002,19
93.39567,5
101.03839,14
102.04739,33
103.05603,58
104.05022,47
105.07149,132
114.04848,11
115.05606,895
115.11405,17
115.3161,7
115.656,10
116.05157,121
116.06065,78
117.05949,1000
117.11705,23
117.34748,11
117.40003,5
117.57332,6
117.64497,11
118.06738,104
119.07539,11
127.0572,39
128.05145,66
128.79358,10
130.06713,950
130.26812,8
130.47433,8
131.07405,33
132.08243,537
132.14238,15
132.21057,5
132.2785,7
140.05171,23
142.06671,155
143.07427,164
143.11829,5
143.40942,9
144.08189,128
144.17795,8
144.34733,10
157.07831,24
158.08544,40
159.09437,47
170.06075,22

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
76.03831,36
112.073,31
133.10109,12
137.13068,27
185.13228,13
209.1291,9
211.14875,18
212.12931,23
227.14233,15
228.17967,17
241.19025,10
290.16959,7
290.44795,8
319.13027,8
319.24279,17
337.25097,176
337.47182,7
370.23549,7
412.28443,1000
412.39065,17
412.41174,11
412.54712,9
412.61606,6
412.66542,13
412.96552,6
413.28728,37
413.49175,5
413.76736,8
430.16924,6
430.29392,749
430.40012,7
430.45273,12
430.6163,6
430.64787,6
430.86859,5
430.91992,11
431.06335,9
431.29597,15
431.74959,6
434.12048,6
448.30495,357
448.38862,10
448.48534,5
448.56293,8
448.64724,6
448.96378,6
449.41305,6
466.24649,23
466.31471,208

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 85
76.03859,48
81.06969,32
85.06585,36
95.08617,13
99.07949,20
114.05621,28
121.25441,6
129.0705,11
133.1016,33
138.09035,7
142.07891,59
145.09756,5
147.1194,14
155.08576,9
158.08149,41
159.11602,51
171.11622,17
171.25667,9
172.09578,11
173.13147,33
186.1326,10
197.13365,8
198.1101,19
199.1463,15
200.12834,25
209.13391,59
210.11008,6
211.14527,11
212.12845,26
213.16399,131
213.35095,7
224.25191,10
224.3,17
227.145,75
227.18089,67
229.15673,5
237.15997,14
238.14308,16
241.16328,11
241.20071,13
244.17318,13
252.15907,29
253.24128,6
266.17287,25
277.19416,31
278.16816,17
291.2073,8
293.21984,21
293.70618,7
295.23908,48
302.16402,9
309.25734,30
318.01039,5
319.24279,166
319.4372,5
320.22137,9
320.24536,15
320.8734,7
337.25334,412
337.47252,18
337.61169,9
358.22666,13
366.27428,12
373.27623,22
374.06825,9
394.27057,32
412.28445,1000
412.35807,18
412.39076,14
412.43925,13
412.47491,5
412.53136,7
412.59488,5
412.64416,12
412.77771,7
412.82749,10
413.06182,6
413.11025,11
413.28534,11
413.34338,7
413.64014,11
415.44419,7
430.29327,122
430.38556,7
431.04298,12

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 184
37.55829,157
43.01882,14
52.89244,19
55.05454,369
55.07776,8
57.03245,178
65.03814,164
76.03963,1000
76.074,17
76.0952,12
76.14147,34
76.54142,37
76.8305,24
79.05518,369
81.06966,261
83.04945,108
91.05464,353
91.09133,22
92.81377,13
93.07664,56
95.04987,24
95.08669,258
95.11083,15
95.25377,6
96.61458,13
99.08043,203
99.10875,9
105.07029,248
106.07249,175
106.09567,16
107.08513,737
107.13945,13
108.69245,18
109.10221,536
112.07649,276
117.0711,121
119.0854,613
119.12829,10
119.42096,34
121.10147,439
121.29649,6
122.7778,30
123.07868,85
123.11535,209
123.26378,19
125.09145,67
129.07174,185
131.08586,122
133.10067,176
133.33762,31
135.0766,58
135.2988,17
135.48479,38
137.09527,78
143.08415,174
144.06623,137
145.1003,348
145.14782,14
147.11724,339
147.14175,24
149.10047,261
152.45466,13
156.06339,93
157.10185,307
157.37619,40
157.51137,13
158.08267,195
158.105,18
158.19419,25
158.51963,41
158.67317,49
159.08082,70
159.11666,522
159.35434,18
160.21574,21
161.09515,265
161.13106,807
161.41208,41
161.54455,75
161.69916,38
163.11228,110
163.14725,55
166.12561,183
168.0892,184
169.09952,27
171.1164,645
173.09419,70
173.13114,155
175.15073,225
175.17882,13
177.12705,188
177.46897,22
182.11369,73
183.11596,91
184.09827,32
185.09515,113
185.1338,677
185.23862,8
185.37342,26
186.11237,79
187.11381,68
187.1464,410
187.19774,6
189.12485,177
194.79598,67
195.12107,74
197.13079,38
199.1118,71
199.15019,869
199.20476,17
200.12961,100
201.1579,87
201.18608,18
203.17871,119
203.2137,10
205.16008,253
209.13072,872
209.20823,22
209.67743,75
210.1352,49
211.14599,342
211.72991,49
212.4938,34
213.16421,744
213.20379,9
213.22848,10
213.30503,36
213.40171,28
215.18009,206
215.25338,48
222.14398,30
223.14942,109
223.54612,49
224.25689,10
225.16258,148
227.14326,780
227.17682,411
227.22223,11
227.29032,43
228.39213,26
229.1551,212
229.18544,20
230.28613,18
237.16611,178
239.18599,230
239.24609,18
241.15855,48
241.19403,157
241.63319,22
242.1953,51
243.1778,153
251.18191,358
251.24376,6
253.15866,36
253.19461,395
254.20235,160
255.17672,283
255.24649,8
256.71959,18
263.17983,170
264.15711,86
267.16905,11
267.20925,154
269.18445,248
271.60646,30
277.19169,37
278.08655,22
279.51961,14
281.19505,13
283.20614,14
283.49641,43
293.22797,55
295.2061,349
295.23983,146
295.61599,35
309.2176,93
318.61217,42
319.24254,396
320.11865,35
337.24643,190
337.54298,37
337.65154,7
358.2331,34
412.28016,100

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 232
45.29396,15
46.06425,17
56.61413,10
57.3064,10
58.0719,85
58.83159,10
60.0534,41
60.08015,1000
60.11686,8
60.15287,17
60.20587,6
60.40917,10
71.08481,84
75.31732,8
81.06918,72
83.5961,10
85.06428,43
85.10018,149
97.09938,68
99.07883,131
100.29399,11
109.09769,87
112.11726,13
113.05693,84
115.16394,18
117.08971,37
123.05263,10
127.0771,88
127.32711,7
127.39142,17
133.99144,11
134.05616,24
139.14832,11
141.09398,47
142.16864,20
145.09655,40
145.96005,7
145.98115,47
150.02516,14
157.08361,117
159.54909,8
163.13123,21
164.11575,85
164.14044,43
165.08887,59
171.09894,60
173.1126,93
181.401,31
181.43394,8
182.10369,15
183.01416,22
183.29194,16
197.58177,17
201.11116,24
205.06791,67
207.1391,43
209.15221,28
214.08015,47
215.12495,56
221.47033,19
222.14825,6
229.17388,5
230.24843,67
231.15965,24
234.10841,74
235.11447,58
235.14587,14
239.12688,67
239.20186,15
240.22988,40
244.12222,25
249.91941,9
250.26346,12
251.01749,49
255.23704,69
257.2214,72
258.1423,74
260.91953,15
262.27,16
264.13954,46
275.16134,12
275.46113,24
276.15363,15
283.26236,27
285.94373,22
286.30049,8
290.04974,41
291.04519,15
291.19072,36
297.26647,36
299.02417,38
305.03901,14
307.13494,26
307.1546,6
307.22419,94
311.2357,16
313.92697,61
315.20278,13
318.18927,29
319.90938,81
320.39967,9
320.71816,6
323.21995,35
324.14814,6
326.98988,53
327.03907,9
327.07926,10
327.53543,27
330.1646,29
336.87706,31
337.13859,16
337.37471,13
338.14326,124
341.23742,73
349.84734,10
351.19416,67
354.16703,28
355.22846,86
355.26947,47
357.06307,60
357.59352,8
359.22033,58
359.23925,15
361.18583,17
369.10543,40
369.22514,83
369.29977,33
369.46319,17
370.31551,14
371.80059,24
373.17598,17
373.2231,46
376.89791,29
377.16708,14
378.13462,12
379.30348,23
382.14242,27
382.2924,71
382.45496,8
382.85054,15
382.99248,23
383.17655,19
383.2574,39
384.02726,15
386.73111,31
387.18106,33
387.77121,51
387.8568,14
388.1922,19
389.7964,59
389.83709,9
390.10463,38
390.86156,65
391.2111,10
391.59189,16
392.26265,9
393.79189,7
396.22281,10
397.24061,32
397.26853,24
397.87556,13
399.85073,27
400.35886,31
400.72105,38
401.10903,78
401.16276,8
401.19855,98
401.22586,80
401.27422,71
401.79634,24
402.92562,12
403.56742,11
404.89481,10
405.05604,55
405.25293,48
406.40647,37
408.13159,39
408.21451,19
409.17669,71
409.26951,10
409.45269,10
409.62813,33
409.72657,16
410.1244,353
410.26132,22
410.53582,12
412.84194,6
413.85094,51
414.29684,35
415.18861,35
415.24762,76
415.34785,115
415.42297,66
416.04575,15
416.23419,46
417.27989,12
417.85088,27
418.20022,28
418.2305,27
418.3331,64
418.82773,67
418.9496,8
419.11429,129
419.17723,17
419.23161,38
419.30529,18
419.49088,10
423.06361,28
428.14515,18
428.96634,19
432.19973,16
432.25293,17
432.94043,12
433.24778,91
433.29073,55
433.32487,57
433.3475,78
433.38527,167
433.71464,9
433.79405,12
433.85919,25
437.22693,52
441.25844,11
441.31863,60
442.79564,37
449.12518,28
449.9061,16
450.03133,20
450.13352,90
450.16574,146
450.20566,216
450.28917,884

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 241
45.03221,54
46.06268,135
52.9982,23
55.01731,24
55.05413,37
55.31619,7
57.06774,118
58.06378,90
59.05963,148
60.05366,112
60.07994,1000
60.11337,26
60.3336,33
60.36866,9
64.01555,154
64.03781,7
68.04908,105
68.55659,7
72.04868,7
73.06395,103
81.16528,9
83.0481,18
85.06206,67
85.10016,41
87.04154,66
88.07563,57
89.05752,103
90.9744,76
93.06799,71
94.06238,71
99.08041,79
99.10222,6
100.86029,8
102.06474,58
104.23251,9
109.06122,60
111.11541,103
111.54592,15
113.05844,174
113.08146,15
113.14064,8
113.3925,12
114.06012,29
117.06978,27
119.08349,78
121.06266,83
121.09779,14
123.11257,76
125.06126,6
126.2316,14
129.08956,66
133.08123,68
137.00517,72
137.09552,83
137.12859,38
139.07514,32
141.1269,31
145.20977,24
147.07867,9
149.02403,58
149.06204,39
151.09591,9
151.1124,25
158.18702,57
159.11922,29
164.11069,38
167.10593,19
169.04908,35
171.10457,38
171.13799,30
175.14294,38
176.98687,38
179.10479,49
180.06071,40
183.09873,45
183.13716,59
184.10249,50
185.114,85
187.15042,35
187.6645,18
193.04818,17
195.13475,89
195.18799,8
196.05889,9
196.12129,53
196.93352,17
199.06663,26
201.10209,89
203.17628,40
207.77347,7
211.10786,35
211.98174,8
213.12258,63
213.15232,10
213.36064,12
215.10606,51
215.13514,9
215.18611,13
216.99529,67
222.08861,31
223.14926,25
225.12573,29
227.20383,20
229.05465,18
232.06897,77
233.00889,37
233.18868,19
239.09479,19
239.23974,19
240.18124,29
243.93178,53
244.91633,18
245.09908,25
246.08658,27
251.01897,98
251.10522,49
252.57752,12
255.07993,15
256.24601,77
257.26687,64
257.57765,14
259.99603,6
260.10449,44
260.92332,22
262.15192,37
266.90116,21
268.97151,34
273.165,42
273.19935,5
275.80615,14
275.97253,27
278.07988,32
280.06093,11
283.26419,53
284.15709,31
288.13554,10
288.87866,23
289.13911,8
289.1809,18
291.81593,11
292.04162,31
295.22009,49
296.29391,36
296.87124,27
299.98658,10
305.02081,42
305.22185,31
306.12598,42
306.91106,19
307.15251,47
307.32663,11
309.18586,16
309.21788,40
309.27202,51
309.33251,6
311.92949,35
313.01652,32
313.04094,23
313.18236,15
313.22173,66
314.181,25
315.08065,52
315.15289,10
318.81033,38
319.1321,23
320.82489,10
323.84282,37
324.92484,11
327.87627,11
330.25923,41
330.79496,17
337.13863,56
337.22776,45
338.14198,32
338.88413,46
339.97732,11
347.01616,17
348.18568,55
348.21454,58
349.8621,38
351.12056,23
353.07514,22
353.8187,32
354.87336,43
355.22238,55
355.3051,7
356.78033,36
356.951,8
359.2798,19
359.9578,35
363.97435,29
367.33279,12
367.80539,28
368.10597,51
369.09998,24
369.15202,16
369.92085,7
371.07937,97
371.8012,22
372.14297,16
372.98157,33
373.24848,12
373.27075,29
373.33606,30
373.81708,42
374.96953,26
383.24757,53
386.1895,64
387.10441,21
387.248,7
387.36089,46
393.08136,63
393.95751,55
396.28506,18
404.16159,20
404.31507,30
405.06211,49
405.75526,18
406.72876,5
407.27603,26
409.14362,41
410.12777,37
414.14155,24
415.22502,23
415.31084,44
418.29897,30
418.75051,5
419.17083,75
420.2519,18
429.34742,20
431.96498,10
432.17444,14
433.09753,28
433.31007,33
433.67793,6
447.808,14
450.10097,22
450.14382,77
450.19111,83
450.23775,22
450.2906,599

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 209
41.03807,358
43.01771,163
43.05391,350
45.03264,401
55.01611,231
56.05832,327
56.96766,59
57.03147,434
57.04423,40
57.06933,806
57.10671,32
60.07945,1000
60.10937,28
60.35922,15
60.37136,23
62.02153,164
67.05334,91
69.06897,692
71.08454,75
71.24257,58
73.20195,20
74.04841,172
78.03467,217
78.78504,10
79.88686,11
83.08647,308
83.21602,59
85.06144,53
86.62301,116
87.98456,137
88.00275,27
88.15928,19
88.40443,45
93.43651,69
95.01419,25
95.04609,190
95.08375,341
98.06598,199
98.95703,241
98.98474,12
99.08057,27
100.11094,169
101.05777,311
103.01786,172
103.45564,24
104.05558,80
105.05218,64
107.05765,158
107.20426,25
108.04285,495
108.61847,40
109.06439,247
109.08611,29
111.04371,84
111.08044,84
112.38834,208
112.98561,32
113.05934,177
113.06967,38
113.09284,246
113.17811,14
113.34031,23
114.09294,160
114.10371,36
114.34875,13
116.87578,128
117.06629,343
118.06164,285
118.08337,15
119.0831,123
119.46176,10
119.5909,46
121.06385,559
121.09974,672
121.12211,70
121.14307,10
122.51166,25
124.1091,89
126.06753,166
126.96426,128
127.07408,130
128.96743,21
134.10165,220
135.07625,187
135.12406,11
137.12297,180
137.36315,72
138.25211,15
141.12689,139
145.10067,187
147.08278,174
149.09583,185
151.03659,168
151.07496,208
151.10942,162
151.12383,52
151.18635,95
153.06851,152
154.07591,486
155.0827,397
156.91802,175
156.96131,13
159.11909,119
160.08152,127
163.07081,147
163.10751,313
163.1467,291
164.99434,220
165.08281,234
166.95857,79
167.01185,360
167.05732,25
167.08358,56
168.36681,63
169.52754,10
169.64066,44
171.11486,281
171.13002,88
177.00074,95
177.90798,10
179.0323,213
180.02263,50
180.121,146
182.72312,10
189.03322,134
189.16422,187
189.21472,27
190.10456,51
193.09803,122
195.12003,76
197.05664,61
199.09553,168
199.96135,162
200.09408,142
201.10563,168
202.04371,150
203.03273,122
205.24276,22
205.79976,96
207.02785,127
207.09285,123
210.18135,140
211.92107,47
216.09029,127
217.05211,54
217.08645,19
218.05774,87
228.826,126
229.05303,99
233.00572,158
235.15212,105
236.54932,23
237.15488,100
238.81534,42
239.18062,101
239.20749,25
239.24006,14
242.08051,17
245.95059,66
247.28204,35
248.06004,205
249.14336,55
249.56035,42
251.15948,324
251.2005,172
254.24314,125
254.87973,124
260.11226,233
261.53548,15
266.99938,222
268.97944,96
271.05556,77
276.85263,85
277.79823,311
278.84614,136
279.10639,74
279.80948,36
282.9871,99
283.39735,98
283.47221,79
286.48638,31
289.1037,79
289.14465,110
293.09347,152
293.79865,127
307.81764,93
309.34148,91
312.81946,135
314.79554,54
322.37436,27
323.21837,114
326.05161,129
327.22637,111
331.09514,206
333.79816,133
334.99194,156
335.06187,13
337.15161,155
337.20194,11
338.16018,127
340.89463,49
341.27924,160
354.22002,163
358.27235,70
365.07813,128
370.22821,147
382.31326,35
438.91852,12
450.29013,375

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
42.921,9
43.01859,257
44.99686,36
45.0342,524
45.05954,8
45.23468,5
45.28607,7
55.01828,125
55.23367,6
56.94168,5
57.1871,7
60.9878,75
61.9293,14
62.98249,139
63.00207,26
65.0385,141
71.9295,19
72.98818,16
73.02935,1000
73.07773,26
73.1042,8
73.30913,13
75.00277,38
78.98463,31
88.99784,36
90.90381,18
91.05456,577
91.09203,11
91.64333,9
91.76317,8
100.93222,42
100.97096,56
101.02391,441
101.04427,57
109.9718,41
118.92207,5

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
43.01818,1000
43.05303,22
44.01752,122
44.0392,10
44.99829,251
45.03462,964
45.05954,23
45.08986,9
45.4101,15
55.01833,260
55.40127,11
56.20505,13
56.94221,33
56.96397,66
61.24236,10
62.9825,602
65.03992,639
65.06964,9
65.12039,47
73.02778,164
73.0513,17
75.00277,72
75.01475,22
75.03121,5
75.66592,63
75.70231,5
78.98429,76
90.04681,64
90.98952,82
91.05487,526
91.08978,13
91.26124,29
118.92308,155

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
37.63777,29
43.01802,174
43.04136,8
43.10142,19
43.98487,219
44.99725,1000
45.03155,76
45.97961,115
45.99264,17
46.09403,47
55.93501,260
56.94038,65
58.06508,195
59.06825,262
59.26041,41
60.98719,143
62.01201,154
62.98374,157
63.02175,123
68.95261,128
90.98934,67

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
53.03837,7
80.05061,66
108.0462,89
136.04074,1000
136.08516,18
136.40543,6
154.04875,15

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
53.03928,97
54.0345,71
63.02322,6
63.27936,9
68.94357,7
80.05082,1000
80.08462,19
80.20593,5
80.47414,6
90.03413,9
106.02979,9
108.0455,805
108.09778,9
108.15747,7
108.84198,6
108.92859,6
136.04056,767
136.08503,13
136.11357,5
136.25958,7

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02331,13
51.02355,22
53.0394,644
53.07772,6
53.38467,5
54.03437,129
62.0148,16
63.02378,50
65.02647,10
78.03569,33
80.05057,1000
80.08465,19
80.11252,5
80.31278,12
108.04565,41
136.04086,12

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
60.95703,10
67.03048,6
69.07152,160
74.94012,6
81.07148,13
84.96153,31
88.00489,7
96.05397,6
96.96163,9
109.06705,36
109.1037,16
111.08277,10
113.06144,31
114.98059,6
115.96578,11
118.97601,22
119.03713,17
125.98993,11
127.07676,49
127.95816,6
129.09196,6
136.06342,1000
136.10708,10
136.13728,7
141.93621,6
148.0636,298
158.00251,5
160.00948,9
162.95224,17
169.08909,19
169.12413,15
185.97073,10
187.10008,22
203.99258,8
204.12671,354

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
35.61984,7
41.03983,75
42.0343,10
61.04029,7
69.07134,462
69.10279,6
71.04939,8
75.93929,6
81.07095,30
84.9612,39
92.02637,12
94.04243,30
100.97008,7
109.05243,11
109.0671,28
109.10329,8
109.96392,6
115.99959,6
116.9618,8
118.97587,25
119.03674,102
124.95346,6
127.07548,7
129.00696,5
135.98097,10
136.06344,1000
136.10692,12
136.12571,9
141.09541,5
146.98344,6
148.0638,127
154.08708,6
157.9794,5
174.02581,6
190.94497,5
204.12772,14

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 73
39.0235,43
40.97152,12
41.03985,762
41.06412,15
41.13762,6
41.17551,11
41.28261,9
41.33855,17
42.0347,24
42.94896,6
43.01967,58
43.03032,26
45.04563,46
51.94106,39
52.94168,12
53.03971,101
53.41602,7
55.03051,44
55.93554,58
55.9452,51
56.18583,17
56.9436,61
56.96732,32
58.71937,7
58.9435,23
59.04943,14
61.03971,12
65.01415,45
67.03086,214
67.05573,37
69.0713,160
69.97999,14
69.99238,12
71.92987,31
73.95412,11
74.93836,75
77.02107,9
81.071,45
82.04141,53
82.96173,12
83.08553,10
84.96221,167
85.08008,7
92.02688,144
92.11073,9
92.15052,14
92.81283,9
93.1841,7
94.04049,81
97.97031,52
98.06794,15
101.94173,13
103.99758,9
106.95733,7
109.05345,144
109.0684,45
115.99975,13
119.03716,1000
119.0833,11
119.09593,20
119.11924,10
119.5616,6
120.19871,7
123.08074,19
125.95878,22
130.0667,12
130.21636,7
136.06323,521
136.12651,8
137.04754,40
143.80038,14
144.56844,9
148.06135,31

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
55.02173,15
55.05822,37
73.01598,7
78.97131,6
81.07533,32
85.01413,12
95.05579,6
95.09165,50
97.01428,15
98.0639,13
98.10189,32
101.04816,274
101.08712,6
103.05849,13
104.98838,35
105.07707,16
106.08444,10
111.03181,17
122.10407,22
123.08667,55
127.06331,104
128.1118,7
137.04903,37
138.05569,31
140.11358,33
155.05994,23
161.05161,691
161.1003,24
161.27691,7
171.03655,174
189.04688,1000
189.09959,32
189.13465,7
189.3315,8
190.30931,6

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 85
43.05877,18
44.01685,43
44.98412,27
55.02099,16
55.0583,212
57.03798,15
58.9994,5
59.04244,35
59.05299,29
61.01711,13
65.04342,10
67.05933,130
67.4267,12
69.07487,35
73.01356,10
77.04344,35
78.97372,64
79.05934,117
81.05288,10
81.07552,351
81.10995,5
83.0895,8
85.0146,135
86.99512,24
91.05899,26
93.07532,481
93.11107,7
94.08191,20
95.09154,395
95.35409,10
95.45199,5
95.6496,9
96.08527,8
97.10714,74
98.06528,6
98.10111,57
99.03151,68
99.50025,5
100.8046,10
101.04769,1000
101.10106,22
101.25493,5
101.96293,13
102.05091,8
102.97269,36
104.9891,262
105.0787,14
106.08392,104
106.31299,7
108.0871,18
111.03443,37
113.04843,103
113.07387,6
115.06447,63
119.00608,37
122.10009,15
123.03025,21
123.08698,131
123.51711,11
125.0481,13
127.0644,923
127.11096,12
127.16186,10
127.24646,7
127.31098,7
127.50316,10
137.04791,102
137.39505,7
138.05605,113
138.25049,5
139.05744,6
140.11348,39
143.00419,18
145.02012,30
147.03799,39
155.05974,16
161.05152,561
161.09777,7
161.11842,9
161.29263,12
161.66175,7
171.03605,172
171.16838,6
171.75031,5
189.04574,71

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 107
39.02651,50
41.04254,119
41.83457,6
43.02184,106
44.01687,188
44.02985,11
44.98439,202
46.99918,292
51.02677,94
53.04342,126
54.0381,26
55.02226,45
55.05907,1000
55.08768,18
55.09983,8
55.16961,6
55.17812,9
55.20913,9
55.30208,20
55.33568,13
55.35377,6
56.05166,16
57.07399,59
57.99228,16
59.0004,147
59.02268,9
59.04065,166
59.26733,15
60.05049,10
61.01615,149
65.04349,87
67.05957,794
67.14371,6
67.28528,11
67.31304,9
67.63835,15
67.76434,9
68.0541,28
69.06429,67
69.07475,117
70.07004,65
70.99997,74
72.0077,49
72.04915,41
73.01557,393
77.04392,883
77.07682,15
78.05126,128
78.97286,221
79.00491,21
79.06036,735
79.10656,7
79.12805,10
79.1837,10
79.20505,10
80.75302,18
81.07555,582
81.10924,22
81.34407,22
81.4194,18
83.34289,24
85.0164,548
85.06484,17
85.24164,19
85.28987,7
86.02293,64
87.03159,104
87.05042,7
91.05991,405
91.24955,9
91.53855,7
93.07534,418
93.10668,9
93.12645,5
93.21168,6
94.06753,25
95.09144,232
96.65122,14
97.05393,6
98.02313,44
98.06521,73
98.1016,75
99.03184,73
99.09528,12
101.04816,241
101.0953,6
102.97197,18
103.05834,54
104.51497,10
104.98881,333
105.20881,11
105.2481,13
105.64348,8
110.02345,25
111.03298,43
113.05542,8
115.06344,33
119.00263,45
123.03104,23
123.08031,35
123.20977,14
123.39587,6
127.06386,36
128.99124,49
135.03053,18
137.04738,21
145.02038,15

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
43.01734,32
121.06573,15
123.08207,9
133.09978,9
135.07768,22
147.08033,23
149.09831,6
153.09137,15
157.10024,6
161.09268,12
171.11652,6
181.10177,7
185.12917,15
197.7374,7
201.12876,22
213.1261,6
221.13464,11
223.15269,11
225.12597,11
232.12568,6
239.14638,20
239.17641,6
241.1593,30
248.14782,6
251.1443,8
257.15044,6
263.17692,14
265.1602,9
267.13671,14
267.17315,33
269.15069,9
269.18806,11
273.15911,12
281.19069,37
291.17524,16
299.16453,9
299.20216,18
309.18477,122
309.24869,8
327.19542,132
345.20577,32
369.20713,28
369.24062,6
387.21137,29
388.21682,8
405.22692,1000

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 187
43.01785,121
43.49622,16
55.05505,102
61.02886,93
69.03199,29
69.07003,80
81.07182,91
81.11968,5
85.17822,6
85.31296,14
91.05173,81
91.4037,8
95.08532,124
97.06533,202
97.23766,23
97.59433,14
99.04164,48
101.02487,203
102.04522,99
105.06906,45
109.06433,189
111.04238,32
117.07132,39
117.77917,16
119.0847,123
119.10651,7
121.06441,646
121.10801,22
121.13633,19
122.20712,19
122.58226,15
123.08183,56
131.0846,166
133.1004,26
135.08047,148
135.11761,34
135.20005,12
137.05916,5
137.09659,133
143.08584,162
143.29137,27
147.08032,42
147.11838,218
147.16473,5
149.13168,50
149.52773,7
151.0761,50
155.08375,63
157.10118,26
159.08214,135
159.11577,131
159.1607,7
161.09644,126
161.35535,25
165.08937,58
165.10673,10
169.10166,167
171.1165,96
171.55401,13
173.09483,46
174.10581,26
174.12983,7
175.1113,160
177.12782,53
177.2292,24
181.09926,91
183.083,32
183.11601,84
185.09566,105
185.13336,27
187.11274,209
187.59952,15
189.08948,26
193.12006,26
195.11495,24
197.13144,13
199.10845,81
200.14989,87
200.17768,13
201.09039,65
201.12528,87
201.16211,11
203.1445,90
205.10291,59
207.11696,120
209.09456,10
209.12494,50
209.29554,5
211.1111,136
211.14641,92
213.13143,64
213.68167,7
213.75278,8
221.13125,44
223.10921,49
223.14874,101
225.12577,59
227.14486,37
227.85659,7
229.2124,15
231.13836,57
232.13718,11
235.16367,28
235.86211,10
236.12026,41
239.1447,70
239.17872,75
239.29519,7
239.36507,29
241.15962,550
241.22336,7
241.50402,24
243.1376,10
247.1481,176
249.12865,16
249.16612,84
250.8427,16
251.15647,19
251.18294,56
251.28314,8
253.12093,26
253.15401,41
253.19497,99
253.43598,9
263.13943,52
263.18018,33
263.95875,16
265.15946,38
267.17338,369
267.39129,14
267.85742,12
268.18068,85
268.22184,8
269.14705,7
269.18962,142
271.16268,95
273.14571,7
276.15026,30
279.17357,105
279.20576,10
281.15208,191
281.19191,110
281.31839,11
281.49326,10
281.56322,16
281.65647,13
281.75113,9
284.24587,15
285.14578,9
285.18432,68
287.20188,81
287.28263,6
287.3301,10
287.9839,16
291.17178,291
292.19144,21
294.16445,44
296.54371,7
299.19776,57
303.16221,56
303.19317,13
309.1848,908
309.25477,12
309.48091,21
309.58483,11
309.75273,14
309.9222,22
310.19102,45
310.34341,6
310.40463,14
317.37285,5
327.1958,1000
327.2815,10
327.31461,5
327.66945,7
327.69462,47
327.86446,21
345.20508,285
345.27881,7
345.33692,7
354.17531,33
369.2095,64
370.20215,22
387.22169,79
387.76983,10
402.47373,14
405.22676,705

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 200
41.03833,76
43.01757,1000
43.0435,13
43.26278,8
55.01661,97
55.0544,118
55.33111,11
61.02863,74
67.05197,53
67.07238,6
67.31664,7
69.036,128
69.08138,6
71.05026,74
71.13105,6
75.04267,64
77.0386,87
79.0535,129
79.07039,7
79.69266,18
81.06975,143
81.88195,19
83.04935,174
83.3412,15
84.0645,31
84.95759,49
91.05519,200
91.07501,13
91.20331,22
93.07027,88
93.31418,14
93.42449,17
95.085,137
97.06567,380
98.06679,49
99.0435,114
101.02231,25
105.06972,318
105.20683,8
107.08644,44
109.06535,346
109.09849,12
111.0834,72
115.05328,96
117.07018,56
117.09476,7
119.04713,54
119.0861,326
119.23169,8
119.32467,9
119.36452,20
121.06474,508
121.10042,110
121.14782,13
121.59063,12
121.78735,5
123.04443,41
123.08045,499
123.12212,11
123.25659,12
124.04869,9
125.05821,86
128.06158,59
129.06939,135
129.11502,7
131.08568,123
133.06547,20
133.10205,213
134.51157,9
135.07865,89
135.11542,111
135.34825,20
136.08505,30
137.31964,19
137.43381,6
142.07561,55
143.08731,400
143.15004,11
143.26647,16
143.32499,15
143.81183,12
144.09112,91
144.11618,6
145.10125,422
145.13998,7
146.0624,5
147.08028,56
147.11642,186
147.16386,6
148.08964,25
149.09802,66
151.07675,14
154.07654,54
155.08394,94
155.46897,13
157.06328,60
157.10242,199
157.67988,22
158.07518,51
159.07933,62
159.11632,275
161.09783,54
163.07747,124
163.11113,278
165.12844,88
166.07832,22
167.08908,52
168.09424,79
169.1024,185
169.13485,11
170.10939,45
171.07968,74
171.11682,109
171.30313,6
172.81141,19
173.09589,136
173.12818,26
173.32338,10
175.11201,219
176.11743,42
178.0744,29
179.0848,108
181.10034,194
183.07915,43
183.11817,167
183.25595,22
184.12364,69
185.09513,40
185.13215,169
186.22738,5
187.07207,79
187.11087,115
187.17617,7
193.09847,53
195.117,85
197.0923,48
197.13422,34
198.10415,51
199.11129,102
199.14675,25
203.1135,18
205.10489,26
205.11909,48
205.15981,96
207.49976,8
209.09451,7
209.12825,22
210.13749,98
212.11503,27
213.12637,178
213.15975,35
213.22985,15
215.10627,30
215.14009,47
218.10765,37
219.11913,49
220.12572,79
221.09512,95
223.08833,20
223.14705,213
223.57645,8
224.11707,44
225.12936,191
225.16392,10
226.13558,19
227.13949,19
227.75604,29
231.11261,87
231.14078,27
232.12571,25
233.13872,40
233.98476,6
234.10442,58
235.11027,18
237.12827,50
237.16156,31
239.14001,121
239.61235,16
241.15822,313
242.16509,63
243.11593,18
247.11211,10
248.126,18
249.12906,79
250.13524,55
251.13993,31
253.1565,30
255.17602,31
267.17056,78
267.36857,15
268.1646,21
269.18959,85
270.16047,40
281.15417,25
281.18521,94
281.24846,6
291.17727,66
309.19415,55
327.19255,34
345.21379,54

Name: FUMARIC ACID
Precursor_mz: 117.0182346
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
43.01152,55
44.98691,138
45.16846,8
52.9973,431
53.08217,7
55.01109,41
56.95821,66
60.96909,11
60.98115,301
61.01115,10
62.99626,116
71.00704,690
71.04122,9
71.29947,16
71.33322,6
71.4711,10
71.92295,67
72.98107,420
73.27906,9
74.93009,31
74.93769,13
78.99105,53
79.01045,6
80.93923,37
80.98912,28
84.95299,41
88.92576,191
88.94582,40
88.95684,65
88.97579,244
89.01698,74
89.22206,17
89.34257,17
90.47942,20
99.00125,1000
99.03833,22
99.2014,16
99.33579,6
101.96277,40
114.95125,23
116.93218,51
116.94824,19
116.96815,23
117.01116,179

Name: FUMARIC ACID
Precursor_mz: 117.0182346
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
43.01236,70
44.02013,88
44.98649,521
45.00609,11
45.13485,10
52.99668,995
53.02452,23
53.05425,20
53.18105,8
53.19695,17
53.34318,18
53.61069,30
54.4401,8
55.01255,60
56.93686,39
56.95948,29
57.92875,27
60.981,1000
61.01112,17
61.17437,14
61.19589,21
61.21497,7
61.47071,5
71.00667,401
71.03843,15
71.9237,290
72.93038,97
72.97925,58
73.11838,7
73.52001,7
78.99051,40
88.92578,65
97.48189,6
98.97586,24
99.00126,460
99.03829,13
116.92276,40

Name: FUMARIC ACID
Precursor_mz: 117.0182346
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
43.01179,124
43.97869,540
44.01287,6
44.99162,611
52.99697,1000
53.0314,8
53.22545,39
55.92994,221
55.96062,6
56.96361,31
60.98118,512
61.0222,12
67.92834,99
71.9235,124
72.93196,99

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 123.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
67.05124,18
72.93573,19
77.03822,408
77.07185,7
77.11986,5
77.19024,11
81.93746,27
92.99522,18
95.01914,6
95.049,1000
95.10031,13
95.20891,5
95.33443,7
95.34841,6
95.5143,7
122.03211,7
123.04386,413

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 123.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03792,17
51.02185,56
52.02973,26
55.01779,49
55.93319,18
62.98092,18
67.05356,82
76.81836,7
77.03825,1000
77.07108,18
77.66095,10
81.93716,22
94.03876,7
95.04852,264
95.08298,5
95.23265,7
105.04445,17
123.04405,9

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 123.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02227,45
41.03837,131
50.01544,36
51.02233,1000
51.05082,17
51.16035,11
51.28032,12
52.04149,10
54.21454,5
55.01563,11
55.93322,54
77.03836,680
77.07111,6
79.01724,28
81.93761,11
94.04172,10

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
65.03977,9
91.05476,107
95.05058,37
119.04995,163
136.05401,23
151.07621,1000
151.12342,30
151.14091,28

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
57.03457,7
65.0399,40
77.03907,10
79.05478,33
80.06194,8
91.0556,1000
91.09212,29
95.05047,50
103.05481,10
105.07214,11
107.0525,11
108.05734,20
119.05058,447
135.04639,9
136.0529,111
151.07655,285
151.12168,6
167.9185,10

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.02349,33
41.03882,43
51.02278,43
52.03128,8
53.03749,6
55.01758,9
63.02288,27
65.03944,1000
65.06986,27
77.03961,92
79.05464,254
80.06321,35
89.03708,13
90.04605,28
91.05522,573
91.0921,22
91.10445,12
91.11535,6
92.05747,10
93.03254,6
103.05568,7
107.04932,53
108.05724,35
135.04498,15

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
67.98173,7
77.0407,19
101.03907,17
128.05189,1000
128.0952,42
128.11093,43
128.18693,7
129.04923,11
146.06251,73
156.04698,423
156.09322,14
174.05769,192

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
77.04028,11
128.05184,1000
128.11078,44
129.04745,5
146.06267,43
156.04598,8

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
51.02426,69
55.93655,8
65.96582,5
75.02503,129
76.01998,5
77.04053,566
77.07425,16
91.05591,26
95.05245,17
100.02426,7
101.04092,689
101.09364,18
101.1714,5
102.0362,95
102.07845,7
105.04641,10
119.05134,16
127.04423,16
128.05157,1000
128.09497,37
128.11149,33
128.13569,6
128.14743,5
129.04742,155
130.04328,26
146.05904,12

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
115.05548,11
117.05858,8
132.08246,18
160.07694,1000

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
67.04251,19
77.03935,11
79.05571,10
91.05567,6
94.04175,7
103.0553,8
105.07085,46
115.0556,191
116.05103,6
117.0588,109
130.06654,15
131.05099,12
131.07456,15
132.04582,7
132.08227,211
133.05357,17
133.06607,47
142.06654,74
143.05018,8
143.07414,33
144.04644,5
148.07658,5
159.06946,51
160.07703,1000

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 64
39.02373,32
41.0392,9
44.01372,7
51.02364,40
52.03123,5
54.0348,19
55.01867,25
62.01599,5
63.02396,36
65.03969,151
66.03454,5
66.04687,26
67.04225,91
77.03971,512
77.07262,11
78.03446,22
78.0473,51
79.04224,14
79.05529,237
80.05062,30
81.03433,5
89.03944,224
90.03467,8
90.0478,133
91.05578,101
92.05045,20
93.03471,13
93.05805,14
94.04223,70
102.04705,10
103.05584,204
104.05071,108
105.03458,32
105.05903,139
105.07078,222
106.04235,26
106.06587,12
107.05041,54
113.03864,8
114.04734,24
115.0556,1000
116.05015,102
116.06075,61
117.05861,535
118.0674,6
120.0466,13
120.08125,6
128.04969,13
130.06644,303
131.05045,93
131.07453,108
132.0465,28
132.0575,36
132.08144,60
133.05357,202
140.05038,34
141.05876,49
142.06667,77
143.07419,150
144.04577,27
145.05449,11
158.06101,67
159.06919,156
160.07692,25

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
77.0399,80
105.03504,1000
105.07436,31
180.06622,8

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
51.02435,15
77.03999,444
77.07307,12
95.04936,8
105.03487,1000
105.07379,31
105.10129,11

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
51.02419,137
77.04007,1000
77.07322,33
95.05087,16
105.03545,71

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
324.97173,9
352.9906,21
358.84182,5
381.97026,167
414.83251,11
466.86378,31
479.89536,787
480.89927,10
508.87425,126
525.90116,1000

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
199.07553,11
226.08667,8
237.05549,7
255.0655,9
287.928,15
311.96446,5
324.97235,29
325.97955,8
336.97245,11
339.95907,11
352.99097,124
358.84225,7
372.82198,6
381.97019,245
386.83851,7
414.83175,13
466.86328,94
479.89593,1000
480.89853,14
508.87381,34
525.90057,47

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 114
43.01816,12
55.01795,10
65.03887,6
74.02419,10
77.03907,10
81.03363,5
90.04729,5
93.03388,8
94.04172,115
104.04999,18
105.03392,14
105.05807,12
107.04949,18
108.0571,7
109.0293,70
115.0544,7
117.05801,145
118.06564,69
120.04536,6
128.06238,16
129.07097,15
131.05016,21
132.04533,40
133.02923,10
133.05315,6
139.05531,12
141.07141,19
142.07777,13
143.08597,19
152.06214,7
153.07079,61
155.04999,6
155.08654,10
156.08133,6
157.06516,52
161.02406,40
165.071,40
167.04967,22
168.05871,5
169.06575,13
170.07331,42
171.0811,65
180.08203,15
181.06568,294
182.07224,20
183.08007,25
184.05293,140
185.06041,211
193.06557,18
194.07445,10
195.05517,14
196.05214,6
197.06045,169
198.06838,51
198.09146,75
199.07608,508
200.0783,5
208.07709,20
209.06061,168
210.06825,92
211.0757,20
213.05528,12
216.95137,74
217.92294,31
224.07148,40
225.05519,19
225.07913,132
226.087,222
227.07078,17
231.93862,21
232.94645,122
237.05552,109
242.95437,9
243.93871,9
243.96163,27
244.90952,12
244.97053,21
245.91779,55
246.92474,6
255.06639,30
259.93388,29
259.95699,97
287.92789,53
288.93606,12
296.97776,14
307.96966,16
311.96448,118
322.95507,26
324.97266,728
325.98012,252
326.98241,6
330.84743,6
335.96589,58
336.97196,65
337.97431,13
338.95095,22
339.9595,154
344.82685,21
351.98366,89
352.99146,1000
353.98411,26
358.84208,38
363.96045,6
364.96588,14
370.86625,11
371.87189,9
372.82174,37
380.96309,21
381.97012,70
385.85332,7
386.83858,12
466.86363,68
479.89541,266
480.89519,5

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
45.15158,5
57.03284,922
57.06221,19
57.07301,13
57.14325,9
57.22093,9
57.25135,12
57.26055,11
57.65922,6
59.04782,30
75.04269,76
75.0583,12
75.22629,10
86.05929,1000
86.0966,17
86.27724,12
86.34504,9
86.39456,13
86.4807,9
86.55442,6
104.06929,325

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
41.03775,72
41.04887,8
41.21151,31
43.01709,24
43.05273,28
43.13851,25
43.98294,129
44.99574,162
45.00924,21
45.03728,28
45.22396,15
55.94432,46
56.96288,162
57.03335,1000
57.07289,15
59.04623,59
60.98627,47
62.98026,119
75.04323,14
86.05881,120

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02201,294
39.11163,17
41.03726,612
41.06678,11
43.97067,101
43.98244,139
44.99537,179
45.03252,1000
45.05121,20
55.01781,168
60.98408,80

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
46.02815,8
56.0497,1000
57.03304,9
61.01109,352
61.04106,8
74.02398,62
74.06073,67
74.99033,6
84.04452,28
85.02848,27
87.02639,82
89.04117,7
102.05556,216
104.05321,788
105.03705,10
133.03249,385
150.05855,67

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
44.04901,6
44.97945,17
46.02844,19
56.04969,1000
57.0332,5
61.011,850
74.02399,90
74.0604,34
75.02689,8
77.00562,8
84.04477,18
85.01148,6
85.02873,21
87.02665,73
102.05553,48
104.05311,37
105.00084,8
133.03192,16

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
34.99505,30
41.03879,17
44.04966,32
44.97911,38
45.98741,85
46.02857,19
46.99494,25
49.01072,7
53.03901,18
56.0499,601
56.07792,15
58.9951,7
61.01105,1000
70.99562,12
72.00331,50
74.02444,36

Name: CYS-GLY
Precursor_mz: 179.0484892
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
SMILES: C(C(C(=O)NCC(=O)O)N)S
Formula: C5H10N2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
58.99492,56
73.01039,6
76.02115,1000
76.03788,225
76.06778,13
77.04241,30
78.01658,23
86.02283,5
86.98949,52
88.02097,14
99.05436,5
100.02171,14
102.01605,6
104.02349,28
104.0378,8
104.52368,23
106.98296,6
112.03662,6
116.01627,294
118.01245,9
118.47739,7
124.96282,6
125.98466,24
125.99755,14
130.01463,13
130.04975,12
131.02551,6
131.05282,15
131.99296,9
132.03375,14
132.53783,8
132.99626,8
133.03943,11
133.98747,14
134.04325,9
134.91104,7
135.03784,17
135.05181,9
142.69732,15
144.01101,153
155.04351,5
160.98473,8
161.98244,6
162.02145,234
163.02672,11
164.02271,9
179.04775,52

Name: CYS-GLY
Precursor_mz: 179.0484892
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
SMILES: C(C(C(=O)NCC(=O)O)N)S
Formula: C5H10N2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
48.0429,7
57.98778,10
58.99453,380
60.98955,11
68.05072,6
70.95622,11
73.01049,11
74.00464,15
75.99929,6
76.02127,1000
76.03818,194
76.06747,13
76.10112,5
77.0244,9
77.04085,17
78.01709,32
79.01642,6
81.99589,8
84.04554,9
85.03906,9
86.0054,6
86.98938,104
88.02014,16
88.96791,6
88.985,9
89.02312,8
90.01582,8
91.47672,8
91.96783,6
97.96776,6
99.01261,9
99.9555,8
100.0191,20
100.05666,12
101.01447,6
105.92059,9
105.9779,21
106.98615,9
107.99076,6
108.97837,6
109.03917,6
110.9774,9
115.99397,7
116.01573,146
118.01025,19
131.02782,6
131.04391,7
131.9929,25
132.90243,8
132.99789,9
133.98952,19
144.01106,6
146.00393,6
162.02167,10
163.02663,7
167.90775,6

Name: CYS-GLY
Precursor_mz: 179.0484892
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
SMILES: C(C(C(=O)NCC(=O)O)N)S
Formula: C5H10N2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
42.03272,6
43.04084,151
44.04941,28
54.03291,10
55.98079,9
56.94142,27
57.98669,28
58.99462,1000
59.02397,17
59.05505,9
59.3072,6
59.99755,13
60.98987,32
68.04467,7
72.98518,10
76.02096,211
76.03797,22
78.01638,33
78.96626,11
82.0265,7
88.94822,7
90.94729,7
91.05418,12
99.0108,5
107.05993,5
107.97546,5

Name: CYSTINE
Precursor_mz: 241.0311249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
Formula: C6H12N2O4S2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
73.02797,6
74.00575,54
74.02319,170
76.02072,5
88.03886,16
90.05509,7
92.01568,7
104.99978,5
120.01086,499
122.02636,307
136.97217,8
137.03854,6
151.98328,1000
153.99865,87
177.99881,28
195.02524,117
205.99332,10
224.00436,14
241.03045,427

Name: CYSTINE
Precursor_mz: 241.0311249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
Formula: C6H12N2O4S2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
46.02815,16
47.98973,11
55.01731,17
58.99462,7
73.02839,25
74.00549,322
74.02335,821
76.02123,25
86.98911,9
88.03871,21
90.05361,8
92.01596,41
104.99998,27
105.97757,5
107.9932,5
120.01091,1000
122.02657,300
136.97239,17
151.98299,242
153.99879,10

Name: CYSTINE
Precursor_mz: 241.0311249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
Formula: C6H12N2O4S2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
37.02753,13
42.0332,20
43.04096,7
44.97907,6
46.02799,121
46.99475,8
47.9898,118
55.01755,115
58.99469,100
70.02849,8
73.02823,94
74.00557,1000
74.02324,737
75.0143,6
76.02098,126
78.96624,17
86.9894,45
92.01637,35
102.98409,8
104.99954,14
105.97707,9
120.01077,181
122.02634,7

Name: THYMIDINE
Precursor_mz: 243.0975476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
45.03475,6
69.03428,13
71.05096,15
73.0303,8
81.0362,25
99.04628,58
102.09266,6
110.02607,11
117.05688,162
127.05231,1000
193.1406,19

Name: THYMIDINE
Precursor_mz: 243.0975476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
43.01919,17
43.05558,26
45.03495,39
56.05146,6
57.07199,7
69.03489,44
71.05032,43
73.03008,86
81.03498,40
81.07134,7
82.02928,9
84.04566,10
99.04605,107
102.09324,8
109.04179,21
110.02568,42
117.05642,62
123.11839,7
127.0524,1000
202.11087,6

Name: THYMIDINE
Precursor_mz: 243.0975476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 79
39.02384,58
41.03982,240
41.06412,8
43.01874,65
43.05552,326
43.09028,5
43.21661,6
44.01375,40
44.05135,18
45.03478,694
45.06015,12
45.20963,11
49.94632,7
53.03998,197
54.03533,465
54.10374,6
55.0205,58
55.93607,7
56.05102,406
56.07903,13
56.12089,6
56.45184,8
56.944,26
57.03309,12
57.07217,33
69.00832,23
69.03458,274
69.07131,34
69.08899,11
69.18208,6
70.06561,22
71.0502,220
71.08091,5
72.9533,6
73.02994,269
73.06274,6
74.02464,16
75.04348,6
81.03525,94
81.04662,110
81.07103,33
82.02995,219
82.05619,6
83.06037,20
84.04594,456
87.01393,5
93.07015,24
99.04653,17
101.02447,11
102.09403,14
108.93688,31
109.04205,282
109.13611,8
110.02553,1000
110.06635,16
110.0809,11
110.09286,5
110.11102,6
110.18143,6
110.23731,5
110.26057,6
110.86741,9
116.93345,8
120.01698,12
120.95509,16
121.95383,10
126.01435,7
127.0521,771
127.09633,7
127.14878,6
127.1849,7
129.01356,9
130.89018,10
134.4348,7
138.96677,27
140.9729,13
148.96834,28
181.00166,14
224.84195,9

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 298.0968364
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
60.99978,12
97.01559,10
136.04808,1000
136.1096,44
145.01814,29
163.02837,37
298.08127,198

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 298.0968364
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
60.99945,47
75.01454,19
97.01589,26
115.02616,8
136.04784,1000
136.10959,45
145.01771,15

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 298.0968364
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
46.9853,6
61.00013,148
67.01754,6
69.02185,16
71.00095,15
75.01466,83
82.02777,7
92.01187,10
94.02793,24
97.01559,6
119.02192,75
136.04807,1000
136.09306,43
136.10973,41

Name: ALPHA-GLUCOSE 1-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXXFSFRBOHSIMQ-VFUOTHLCSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
59.04786,6
69.03091,17
80.97219,14
82.94391,8
85.02802,282
87.02428,12
91.03784,34
97.02735,61
98.98331,1000
99.02198,14
99.0437,14
99.61874,8
115.03829,9
127.03753,112
145.04843,229
159.00676,16
163.05893,45
168.99828,6
177.94667,6
187.87992,5
195.0051,16
201.88695,5
204.93201,6
225.01439,17
242.8879,6
260.92964,8
261.03686,6

Name: ALPHA-GLUCOSE 1-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXXFSFRBOHSIMQ-VFUOTHLCSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
41.03619,7
43.01692,13
53.03901,6
55.01578,11
56.96506,10
57.03284,7
62.95295,9
69.03283,64
71.01137,8
73.02663,28
80.97267,17
81.03379,34
83.01352,11
85.02772,353
85.06267,5
85.07776,5
87.04385,21
91.03829,45
97.02745,116
98.98349,1000
99.02106,14
99.04243,70
99.07139,6
99.99333,5
109.02655,20
115.03788,26
125.00865,6
127.03826,40
129.87703,6
140.95343,6
145.04864,33
157.89564,13
166.94488,7
172.90691,9
207.88103,14
210.96139,5

Name: ALPHA-GLUCOSE 1-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXXFSFRBOHSIMQ-VFUOTHLCSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
34.19507,8
41.03808,84
43.01752,44
43.02865,16
43.05424,31
45.03261,32
53.03755,23
55.01785,32
57.03331,59
61.02695,32
62.96179,44
63.96985,11
69.0329,275
71.04862,9
73.02762,43
80.97324,400
81.03193,26
81.15,10
81.30462,11
83.01097,7
85.02763,250
85.07777,7
97.02798,101
98.98353,1000
99.02178,13
99.04172,16
99.33267,5
100.32389,6
111.88821,10
116.93033,9
118.91943,15
127.03783,17
140.95381,7
162.89548,9
166.96772,14
169.90889,11

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
42.03323,234
44.04925,16
44.99629,8
58.02815,25
59.06013,487
59.10108,7
70.02884,405
70.06058,6
76.03849,95
88.03943,1000
88.07515,23
105.06601,48

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
42.03326,1000
42.05762,15
43.01746,36
43.04092,7
44.04927,55
44.99606,11
46.02767,17
46.98746,18
58.02819,174
59.06002,507
59.08967,8
60.0445,16
70.02869,471
70.06056,7
76.03822,112
88.0396,187

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
42.03318,1000
42.05766,15
42.06844,13
42.50066,7
43.01729,141
43.04109,39
44.04869,61
44.9966,135
46.02862,29
47.01112,10
58.02803,101
59.0591,7
70.02978,8

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
39.02329,5
65.0397,107
66.03406,7
67.05575,7
82.06623,11
92.05054,509
92.08671,19
93.03449,63
110.06129,1000

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
39.02343,20
41.03902,7
65.03933,1000
65.06998,43
66.03472,20
82.06613,6
92.05049,500
92.08665,19
93.03426,23
110.0611,76

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
37.00752,25
39.02358,667
39.04728,17
40.01938,12
42.03409,11
51.02346,47
52.0188,24
53.04004,15
63.02419,54
65.03948,1000
65.0699,39
65.32791,7
66.03373,56
66.0422,24
74.01643,16
76.01762,6
90.03408,8
91.04332,21
92.05006,34

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
65.0384,46
80.04949,48
82.06677,12
92.04888,40
93.03357,81
106.02787,13
108.04442,112
110.06258,11
136.03937,145
136.38821,7
136.75727,6
154.04973,1000

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
39.0224,8
53.03899,95
54.03328,21
63.02249,75
63.32316,5
65.03831,633
65.06872,11
67.04313,29
68.04857,25
79.0399,13
80.0492,678
80.12703,10
80.17736,8
80.211,10
80.39781,14
81.34206,8
82.06377,42
90.03395,334
92.04916,161
93.03288,234
93.29633,5
97.93409,17
106.02908,86
108.04474,1000
108.09999,14
108.19874,6
108.23232,10
108.27576,6
108.28642,6
108.44586,8
109.03016,22
109.05251,114
109.08755,5
109.31213,7
110.05879,41
118.0281,25
136.03928,451
136.08395,5
136.27859,6
154.04914,245

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
39.02292,292
39.04193,6
39.39226,14
44.01313,6
44.32036,27
51.0227,69
53.03836,1000
53.07661,11
53.18586,7
53.29513,11
53.40403,7
54.03348,24
62.66989,8
63.02291,916
63.05251,24
63.07454,6
63.20209,6
63.21415,8
64.01914,84
65.03885,161
68.01278,154
78.03279,209
78.59517,5
79.04103,32
80.04965,745
80.08343,14
80.17368,9
82.06455,23
89.38781,6
90.03386,287
107.03895,10
108.04359,10
109.05158,66
118.03003,36

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
43.01976,10
51.02613,14
56.96665,83
63.50336,14
65.04112,31
67.057,45
77.04128,443
82.9376,8
93.03565,52
95.05186,1000
95.10355,9
111.08211,9
113.01237,7
121.03152,165
139.04307,44

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.04078,18
44.99899,29
51.02511,74
55.02022,14
56.96699,88
65.04109,165
67.0571,58
77.04106,1000
77.07397,15
91.05548,9
93.03705,182
94.0427,13
95.05182,327
95.08945,5
105.04696,24
111.01873,6
120.92776,9
121.03136,92

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
39.02491,179
41.0397,28
43.01809,7
44.99893,183
51.02521,1000
51.06336,15
51.19024,7
53.00331,10
53.04145,7
55.02041,84
55.9365,11
56.94423,6
56.96625,53
57.93731,6
65.04117,354
65.06359,9
66.0489,18
67.05661,8
68.02504,17
77.04121,675
77.07409,12
77.23555,7
89.04054,16
89.18679,7
93.03476,7

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
42.96638,714
79.05614,451
81.07079,246
109.06499,1000
113.55336,54
140.99357,133
169.05024,314

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
44.05347,164
81.07116,923
87.17052,45
96.94039,1000
107.0363,646
109.06708,548
122.99964,69

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
43.01913,1000
43.04526,46
67.05625,272
69.03522,348
77.00474,326
79.05543,723
79.09006,42
81.07122,853

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
77.04008,7
128.05011,5
130.06689,39
146.06212,40
174.0577,1000

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
77.04,33
91.05676,10
102.04775,9
103.05642,27
118.06708,15
128.05127,107
129.05972,17
130.06688,526
130.11017,23
146.06193,615
146.12597,25
156.04546,12
174.05733,1000

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
39.02395,6
44.9978,10
51.02404,83
53.00349,6
65.03983,28
75.02493,40
77.04015,1000
78.03456,6
78.04779,25
90.04836,13
91.05601,122
94.0675,5
95.04972,6
101.04074,82
102.04821,111
103.04394,15
103.05607,333
103.09488,13
104.05155,38
105.04615,8
116.05256,10
117.0593,48
118.06767,28
128.05135,174
128.09519,6
129.05894,146
130.04298,8
130.06676,275
130.10974,9
146.06186,120

Name: AZELAIC ACID
Precursor_mz: 189.112135
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCC(=O)O
Formula: C9H16O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
43.01917,48
55.01814,131
55.05481,379
67.05496,37
69.07023,30
79.05567,12
81.07026,212
83.08524,225
83.11312,6
83.22462,11
87.0464,124
87.08184,6
93.06903,108
97.10161,825
97.21412,8
97.26897,7
97.41976,9
97.44424,24
101.09546,29
102.4445,20
107.08691,184
125.0965,1000
125.13898,10
125.26339,28
125.28673,11
128.29176,12
132.12977,19
135.079,204
143.10564,198
143.99649,6
147.95109,127
147.97565,6
153.09157,75
153.60762,12
171.10216,216
171.64007,20
171.8812,5
189.11231,109

Name: AZELAIC ACID
Precursor_mz: 189.112135
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCC(=O)O
Formula: C9H16O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
43.01896,66
55.01751,66
55.0548,1000
55.12749,13
55.27982,6
55.3832,5
59.04955,50
67.39974,9
69.03365,58
69.07035,80
81.07053,200
81.24928,7
83.04828,81
83.0866,217
83.11638,7
97.10178,434
97.13873,11
98.44363,5
101.09607,6
103.96397,60
107.05174,5
107.0852,151
107.13226,5
107.53664,5
125.09582,144
125.69258,7

Name: AZELAIC ACID
Precursor_mz: 189.112135
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCC(=O)O
Formula: C9H16O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
41.03836,121
55.05438,1000
55.08353,11
55.09396,8
55.16362,9
55.17911,11
55.2257,11
55.23348,19
55.27982,8
55.38597,17
69.06763,60
77.03553,11
79.0554,194
80.06051,48
91.05251,41
105.0653,23

Name: DETHIOBIOTIN
Precursor_mz: 215.1390184
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
69.05848,7
109.08918,10
111.04203,7
136.09925,10
154.10687,13
179.10362,59
197.11394,1000
197.18759,41
215.12378,148

Name: DETHIOBIOTIN
Precursor_mz: 215.1390184
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 82
41.0288,19
42.02344,5
43.00868,17
43.04351,42
44.03947,54
53.02669,5
55.00686,19
55.04374,78
56.03851,32
57.05967,13
58.05419,49
60.03265,8
67.04319,160
67.11957,7
69.02137,9
69.0587,199
70.05347,133
71.03787,28
71.04876,16
72.06745,12
79.04134,22
80.03851,5
81.01965,15
81.05781,68
82.05211,14
83.07231,5
84.06876,14
85.01574,16
85.05292,7
86.04684,17
87.03011,11
91.0429,18
93.05696,50
94.05158,27
95.03715,7
95.07279,247
95.11041,5
96.03195,62
96.06703,14
97.03926,8
98.04699,18
98.08329,7
99.0423,169
100.06195,25
108.06816,39
109.06297,21
109.08816,338
110.04924,17
110.08297,40
111.04245,33
111.10247,24
112.06215,33
112.09697,11
113.05483,18
119.07227,64
122.04623,12
123.04265,11
124.09781,18
126.1143,47
128.092,5
134.0828,15
136.09752,143
137.05682,34
137.08235,94
146.8771,8
150.06489,12
151.07259,18
151.10632,12
152.09317,27
153.08724,12
153.12377,7
154.10914,104
162.07488,22
169.11979,25
179.10333,744
179.15287,23
179.18701,8
180.08794,15
197.11399,1000
197.16794,32
197.18789,25
197.20459,14

Name: DETHIOBIOTIN
Precursor_mz: 215.1390184
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 93
39.01293,20
41.02866,243
42.02358,94
42.03642,10
43.00802,17
43.04416,67
43.95477,6
44.00334,43
44.03929,174
46.01915,9
53.02838,84
55.00713,150
55.0435,560
55.0822,8
55.18084,7
55.23219,11
55.44568,9
56.00202,31
56.03906,355
56.06855,8
56.08508,7
57.02278,23
57.04626,18
57.05896,34
58.05425,108
59.02451,11
59.03794,17
65.02708,31
67.02857,31
67.0429,1000
67.08426,14
68.03655,11
69.02238,20
69.05855,262
69.10193,6
69.21029,8
70.01696,116
70.05321,343
70.09756,6
70.37295,10
71.03788,170
71.05994,25
71.07013,9
72.03173,15
72.06806,35
73.05243,14
77.0266,216
77.19073,7
79.0426,265
79.07644,9
80.03735,21
80.04981,18
81.02173,30
81.04405,41
81.05783,187
81.28589,5
82.01716,13
82.05272,84
83.03712,36
83.04903,38
83.06006,27
83.47758,10
84.06915,78
85.02779,24
91.0421,128
91.31085,5
91.58706,6
93.05689,95
94.05302,68
95.06001,59
95.07237,234
95.10005,7
96.03225,77
96.06804,15
96.36238,7
97.02693,20
97.05011,12
98.08383,18
99.04231,148
100.06394,9
108.06521,53
109.08575,27
110.04621,37
110.08328,95
111.03997,50
112.04928,15
112.18864,7
113.05829,17
119.07158,11
121.07255,5
134.08032,19
135.06825,16
136.09566,27

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
93.03237,708
122.96203,1000
151.0197,811

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
57.26689,342
85.21497,242
86.67114,164
94.00142,405
105.01904,1000
110.98924,589

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.96029,1000
58.9834,45
59.98031,92

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
179.93682,23
197.0278,88
197.07905,1000

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
131.00941,1000

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
44.01305,6
65.03836,42
93.03376,53
95.04878,28
121.0284,1000
121.07072,43
138.03646,6
138.05464,391

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
39.02229,16
44.01264,10
65.03828,483
65.06867,16
65.19182,6
77.03828,59
93.03307,314
93.07049,6
95.04734,8
121.02838,1000
121.07049,44
130.03626,6
138.05367,10

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
39.02275,298
39.04635,8
44.01292,69
51.02169,41
52.01684,14
53.0024,14
55.93478,6
65.03834,1000
65.06894,33
65.1359,5
65.16346,5
74.01488,10
75.02316,15
76.0164,7
77.03792,71
92.05021,6
93.03365,41
95.04887,6
102.03327,14
121.03125,19

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
43.01806,225
53.00237,20
70.97883,17
77.03863,10
79.05345,10
83.04884,14
83.92942,6
107.05015,57
111.04304,19
135.0445,225
153.05509,1000

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
39.02306,15
41.03815,22
43.01818,1000
43.0441,26
43.05285,19
43.06673,6
43.20366,6
43.26306,6
43.82252,7
51.02344,13
55.01696,81
68.99763,15
70.98174,8
77.0397,135
77.60374,5
77.61751,5
79.05435,76
84.95814,20
93.03287,19
95.04754,10
104.96074,28
106.95379,5
107.04968,737
107.0909,10
107.11585,12
135.04422,369
138.02797,33
152.92305,24
153.05557,169

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.02266,15
41.03812,50
43.01826,854
43.05305,14
43.091,5
43.53088,6
51.02314,226
51.05196,5
51.20353,13
53.03901,105
55.01732,103
55.03261,6
55.05479,37
65.03859,50
65.23221,7
68.99705,196
69.03507,34
77.03905,1000
77.08369,11
77.30178,6
77.54992,14
79.05336,53
81.03826,11
107.05004,183

Name: N-ACETYL-LEUCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.02198,18
43.05742,5
44.05311,21
72.0492,9
86.10177,1000
86.13764,40
86.15072,42
128.11329,171
132.10799,298
132.15169,9

Name: N-ACETYL-LEUCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.02217,67
43.05859,36
44.05386,89
60.0487,7
69.07559,18
72.04927,6
86.10178,1000
86.13771,41
86.15072,39
132.10828,9

Name: N-ACETYL-LEUCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
41.04269,324
41.06717,7
43.02193,633
43.05818,961
43.09136,12
43.14218,23
43.3034,15
44.05384,1000
44.0882,18
44.09592,11
44.16517,6
44.1949,10
44.21768,11
44.46356,10
56.94713,35
57.94723,25
69.0753,26
73.06994,38
74.02758,64
86.10192,230
86.86587,14
101.04269,29

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
56.94555,18
74.95531,10
77.04137,12
79.05889,6
96.977,7
97.97246,195
105.03561,6
122.0403,27
137.0635,1000
137.10675,17
137.37869,6
138.06611,8
141.96261,98
142.00769,8

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
55.93634,11
56.94539,185
66.04931,10
69.03806,15
77.04191,6
79.05811,24
81.03488,7
84.96295,7
85.9486,5
91.05817,15
93.97644,24
94.04437,107
95.04333,5
97.97213,314
98.97204,14
99.93924,15
100.93604,61
103.05787,8
105.03554,9
107.05195,11
109.03123,22
109.06811,29
113.97057,6
117.94791,10
122.03997,179
137.06371,1000
137.10922,15
138.06496,16
140.96296,10
151.04207,15

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
39.02465,27
40.03308,21
41.04107,49
43.01946,42
45.03586,18
51.02513,129
51.94228,34
53.0403,50
55.02085,43
55.93755,80
56.94504,1000
56.97396,18
57.03107,25
57.94462,19
59.93337,24
60.98855,48
63.02625,26
64.93858,8
65.04132,102
65.14201,12
66.04911,830
66.09336,12
67.93922,40
67.95642,7
72.94053,83
73.23416,12
77.04225,275
77.06844,7
77.14167,10
77.23078,8
77.28515,8
79.05784,65
81.03717,135
82.96664,13
90.96238,13
91.05786,18
93.03631,17
94.04472,969
94.44105,7
94.5864,7
95.36188,13
95.73547,7
100.93412,13
105.03558,53
109.03033,24
114.40532,6
122.03969,318
122.29025,9
137.06396,120

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
130.06605,1000
130.10913,38
190.087,20

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
77.03925,23
103.05534,20
130.06582,1000
130.10866,34
131.07187,11

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
51.02352,25
77.03946,568
77.0726,16
89.03794,8
90.04441,8
101.04041,7
102.04642,50
103.05559,508
103.09384,14
104.05416,13
117.05711,19
128.05099,69
129.05674,7
130.06597,1000
130.10901,30
130.14194,9
130.17193,7
130.44016,6

Name: PYRIDOXAL
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
67.0541,13
94.06456,37
106.0645,10
122.05964,37
150.05435,1000
168.06477,18

Name: PYRIDOXAL
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03812,13
53.03798,61
65.03788,8
67.05381,227
77.03836,18
78.03334,6
79.05374,33
81.03286,8
93.056,9
94.06436,505
94.10145,13
106.06475,147
122.0596,370
122.10159,9
148.03813,11
150.05411,1000
150.10019,38

Name: PYRIDOXAL
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
39.02244,47
40.02937,9
41.03807,714
41.06254,16
41.2051,6
42.03277,74
51.02187,58
52.02895,6
53.03803,510
53.07621,9
54.03338,59
57.93465,11
63.02191,7
65.0382,440
65.08196,6
66.03356,22
66.04486,12
67.01691,10
67.04028,8
67.05397,1000
67.08506,30
68.04898,33
77.03797,315
77.07095,7
77.08613,7
78.03434,33
79.01715,14
79.04289,28
79.05388,36
80.0493,7
81.03242,14
82.23624,17
92.04835,6
93.05681,126
94.06458,564
94.10185,11
95.06765,6
106.06496,46
122.05989,23
148.03825,44
150.05352,27

Name: HOMOGENTISIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
45.03349,34
51.93953,19
56.9663,18
57.07083,32
62.99236,10
67.05451,83
67.07176,6
69.03469,11
72.93738,18
81.95185,26
86.96359,46
92.96849,50
95.04867,22
113.04562,23
119.00846,41
122.97565,31
123.04499,1000
123.08398,19
123.13486,5
123.44197,8
123.59253,5
127.95568,15
127.98439,19
138.98654,19
140.90988,9
141.00058,8
141.0514,22
145.61349,7
151.02253,50
151.03887,43
151.05732,164
168.95104,24
169.05002,11

Name: HOMOGENTISIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
39.02303,131
39.04758,5
43.05435,217
52.3195,27
62.98982,185
63.0227,15
65.03877,246
66.04308,43
67.05416,260
67.17994,33
69.95258,44
77.03899,332
86.95674,76
87.149,17
88.9998,46
92.96593,109
93.00115,109
95.05071,259
95.21648,6
95.27185,10
107.01833,48
107.06878,113
109.06633,33
111.01247,215
121.01639,90
122.9103,20
122.94887,49
123.04443,1000
123.08339,18
123.10569,49
123.14482,8
123.27597,27
123.34542,30
123.41103,37
123.50755,20
151.05771,559
158.72851,20

Name: HOMOGENTISIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
31.80867,58
39.02332,292
39.96205,257
41.03869,486
41.06338,10
44.97877,172
51.02188,74
51.93972,434
53.13578,62
55.0163,78
55.93286,49
56.9348,132
60.98773,118
61.01142,16
62.98881,179
65.03891,889
67.05481,1000
67.09737,14
67.85104,75
68.05774,378
77.0395,709
81.03514,210
81.06031,20
82.9609,87
86.9547,78
87.34373,23
93.00054,526
93.05214,23
95.04712,166
96.93663,326
96.95953,20
111.01024,310
122.94442,273
123.04366,177
149.8707,35
157.23435,92
157.25126,33

Name: SEBACIC ACID
Precursor_mz: 220.1543321
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
43.01971,11
55.056,24
57.03511,7
67.05288,9
69.0341,45
69.07203,34
81.07068,24
95.08613,20
97.06474,10
97.10187,18
107.08552,17
111.11734,23
121.1027,84
131.08539,38
139.11298,345
139.1572,6
139.18406,5
139.31931,7
139.81223,5
149.09897,26
157.12437,19
157.21693,8
166.39179,5
167.10783,38
185.11915,1000
185.17016,18
185.19097,16
185.53341,7
185.94063,7
186.12353,7
187.11828,9
202.16557,13
203.12713,10

Name: SEBACIC ACID
Precursor_mz: 220.1543321
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
41.03956,22
43.01852,193
43.05531,112
43.33889,32
55.02011,95
55.05576,645
55.09461,7
55.12041,20
57.03575,162
57.07032,340
57.17462,5
59.04816,39
67.05594,189
68.68489,22
69.0342,96
69.07136,911
69.10258,19
69.11426,11
69.25877,11
69.34121,6
71.04924,64
73.39913,16
79.05628,283
81.07141,353
81.08984,12
81.30246,10
81.32415,40
81.33638,17
82.28608,9
83.051,138
87.08175,99
93.07112,471
93.11307,7
95.0858,341
95.10576,22
97.0666,460
97.10285,659
97.14544,6
97.39856,15
97.58892,44
101.06263,81
107.08799,407
107.10639,52
107.13098,8
111.11833,194
111.60372,11
111.69924,9
115.1135,61
115.51004,14
121.10327,804
121.18047,32
121.25894,13
121.74646,8
121.81549,20
123.08018,102
139.11382,1000
139.17586,5
149.09598,152
166.12258,49
167.11268,26
185.11972,253

Name: SEBACIC ACID
Precursor_mz: 220.1543321
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
39.02395,43
41.03979,441
41.07294,6
43.01873,139
43.03137,7
45.03449,31
45.04133,14
55.01992,188
55.05545,1000
55.08411,26
55.09512,5
55.15394,10
55.16939,7
55.73174,9
55.95681,21
57.03561,47
57.07157,155
59.05052,110
67.05682,90
69.07164,420
69.10415,9
69.13737,17
69.21648,22
69.60622,10
77.03976,48
79.05625,106
79.38083,24
81.07148,34
83.05072,51
86.06393,65
90.03464,20
91.0567,99
93.07104,147
93.11026,13
95.08532,53
97.06674,112
97.10192,23
97.73291,7
103.05333,63
104.22669,6
128.04903,20
129.07408,21

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
130.06588,1000
204.10387,10

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.03844,14
103.05425,10
130.06558,1000

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
51.02282,21
77.03881,308
77.07195,10
101.03906,8
102.047,15
103.05471,358
103.09357,13
104.05023,13
115.05092,5
117.05688,7
128.05021,59
130.06543,1000
130.10878,40
143.07291,14

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
55.93412,27
84.9606,1000
85.00864,13
85.09236,6
85.13408,15
118.95184,7
120.96506,10
121.00823,18
125.98771,34
147.99483,29
149.98866,39
167.03253,17

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
40.97026,91
56.96503,28
81.03326,33
84.9611,1000
84.99696,14
85.17891,6
85.21496,6
85.48066,5
146.06289,29

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
40.97057,1000
40.9878,413
41.00579,17
41.0216,19
41.15054,29
53.03798,257
53.06536,16
56.9647,389
57.04529,42
57.96825,26
84.96038,763
85.00262,24
85.06305,29

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
42.03376,34
77.03905,10
103.05531,44
105.03381,53
106.06444,6
120.08151,109
130.0665,99
131.07335,5
133.05337,63
148.07674,1000

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
42.03418,344
42.06922,8
42.23165,6
43.01759,15
55.01867,16
69.6988,11
77.03928,189
79.05548,16
91.05378,12
92.04985,10
93.06928,17
95.05082,12
103.05542,367
103.09407,12
104.04903,58
105.03405,697
105.0558,123
105.10015,6
115.04286,13
118.06643,36
119.04939,14
119.07625,7
120.08148,538
120.12284,12
128.04903,15
130.06628,438
130.10883,12
131.0513,15
131.07354,17
132.05789,17
133.05325,1000
133.0977,28
147.06417,6
148.07666,370

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
42.0344,86
43.01716,6
44.0131,7
51.02371,72
53.03851,6
63.02375,14
65.03898,6
66.04641,6
67.05674,7
76.03107,9
77.03906,1000
77.07249,38
77.09616,9
78.04664,116
89.03888,28
90.0476,7
92.04889,6
93.05838,32
95.04969,11
102.04666,11
103.05517,91
104.04995,542
104.08818,14
104.1048,12
105.03389,45
105.058,28
106.06637,7
114.0354,16
115.04177,18
117.05798,9
118.06405,7
119.07262,18
120.07986,7
128.04934,20
130.06578,48
132.05428,9
133.05309,52
146.06269,19

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
56.94404,67
72.93863,8
96.97152,8
97.97041,1000
98.00813,15
98.0243,7
99.95474,8
100.93442,26
100.95814,8
104.99463,18
109.06436,15
113.96624,28
121.06218,12
125.02195,26
125.06265,8
136.93136,7
141.93729,33
141.96016,299
151.0311,14
159.9684,7
164.96081,5
165.00113,8
165.01628,7
165.05355,11
183.06429,129

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
51.9411,19
55.94687,22
56.9437,503
56.98309,5
57.00146,6
57.19052,6
67.93787,7
70.95937,31
72.93837,16
85.94733,37
90.94902,16
97.39336,7
97.97062,1000
98.00799,15
99.00482,11
99.93731,12
100.93398,93
100.95737,10
107.01581,7
109.06726,5
110.00934,8
113.96523,63
115.9775,11
118.92147,24
118.94518,12
118.97937,16
121.01518,19
122.91546,19
123.04297,6
127.95447,13
127.99373,15
128.94105,30
133.91393,6
164.91522,8
169.95179,7

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
55.93491,31
55.94816,7
56.94364,1000
56.98371,6
57.99766,6
59.93171,11
60.98767,10
67.93549,11
68.93552,15
71.94488,6
72.9387,93
90.9506,15
97.96985,10
128.94084,6
158.88579,6

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
97.03998,29
99.02587,9
132.08164,15
133.08653,6
139.058,17
142.06837,7
150.22944,5
166.0659,8
167.10557,12
199.09325,7
209.073,15
226.10674,8
227.0474,9
227.08659,1000
227.14307,25
227.16425,16
227.19077,7
227.22723,8
228.08581,14
245.0968,212

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 63
44.01388,11
44.05082,8
55.054,46
61.04386,28
71.05054,18
79.9768,8
81.07023,7
85.04116,16
85.06406,8
86.00536,10
91.05609,13
97.01073,13
97.04043,74
97.09133,23
98.97382,25
102.00115,16
105.07,45
106.06486,16
107.08713,23
108.08207,54
113.03954,16
115.05944,15
120.08251,8
121.06454,14
122.09842,7
123.02698,71
125.04285,24
126.09003,11
129.0133,19
131.03008,14
132.07842,5
136.07627,6
137.07147,11
138.00482,5
139.05794,96
143.02607,10
145.10341,13
149.04219,14
149.15966,6
151.08619,16
155.02377,5
156.08597,9
163.09098,9
164.01514,23
166.06926,82
167.05378,133
167.07807,9
175.08758,15
180.97308,12
182.06366,13
183.05896,11
184.07803,63
184.10889,8
192.05068,11
199.08968,108
208.98979,8
209.07563,48
226.91315,9
227.08642,1000
227.14421,17
227.24988,6
228.05785,8
228.07857,6

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 138
41.03892,59
43.01772,54
43.04232,61
43.05405,141
43.45787,7
44.98066,170
46.99714,123
54.03415,41
54.04435,8
55.02967,37
55.05521,251
56.05064,185
56.96579,44
57.03437,47
58.99503,232
59.0361,9
59.33817,29
59.43275,12
61.03865,24
66.04941,97
67.05578,343
67.23883,13
67.51426,16
68.04949,214
69.07126,144
69.09928,8
70.02913,77
70.04591,7
71.04847,42
73.01196,88
73.02718,54
74.00684,248
74.03405,7
76.02315,156
76.05379,5
76.44824,6
77.03872,247
77.07538,7
78.03319,20
79.02878,31
79.05504,756
79.08947,8
79.15445,21
79.38957,14
80.05133,83
81.07009,165
81.08999,16
81.10465,6
81.13282,6
82.02949,173
84.04675,6
84.48117,17
85.0118,251
87.02633,29
87.32481,10
91.05366,187
91.1055,6
91.30793,31
91.54382,15
92.06344,111
93.07013,82
93.11278,9
93.59675,10
94.06541,140
94.31771,14
95.07452,66
96.08223,97
97.01261,428
97.04042,1000
97.07733,15
97.08999,40
97.11008,16
97.14583,13
97.20909,6
97.37885,7
97.83886,13
98.04908,51
99.05677,45
100.02074,102
101.01645,36
103.05596,124
105.05459,99
105.07079,607
105.10842,10
105.19324,5
105.3863,10
105.45177,8
106.06763,75
108.04601,131
109.06578,87
109.08853,40
110.09589,33
111.02778,205
111.04615,58
112.0224,63
113.00591,74
113.04303,33
116.06476,43
117.0657,81
118.29712,11
121.01109,106
121.06441,77
122.06813,9
122.09536,97
122.81022,14
123.02714,918
123.05567,72
123.079,8
123.10702,11
123.30755,7
125.04231,125
125.94128,23
126.03999,43
126.09,31
128.05591,74
132.07838,12
133.0906,59
134.0089,45
136.02125,122
137.99921,78
138.05428,33
138.09445,65
139.05777,66
139.08179,7
149.04315,32
151.08614,44
153.10662,142
155.02834,125
157.05479,22
163.08807,94
163.1176,6
164.0152,26
167.0549,12
185.07275,119
192.8724,33
199.08421,21
227.08511,37
227.10324,7

Name: PETROSELINIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 134
30.44518,11
33.69492,9
55.1284,14
57.03052,66
57.06551,148
59.80032,11
64.39144,13
69.0653,72
71.04499,108
71.08179,252
71.11804,8
71.4334,34
81.06539,272
83.04577,63
83.08076,147
83.11478,5
83.12428,22
85.09646,219
85.11991,10
89.05525,121
95.08107,318
97.06186,49
97.09764,143
97.11664,16
98.29818,8
98.97978,370
101.3786,13
108.08774,152
109.09406,88
109.27891,10
109.54066,9
111.11006,36
111.35928,17
113.08954,168
114.9565,101
115.11009,78
117.95307,57
121.09792,162
122.01656,21
123.27854,13
124.05936,32
125.1273,166
127.10437,21
131.06797,29
133.08083,132
133.09443,237
133.11877,11
135.11278,70
135.40358,15
141.12357,226
141.16387,5
143.10362,76
143.14923,6
143.20328,6
144.06095,30
149.09087,49
149.12659,147
150.94286,43
151.10544,23
151.48797,12
151.92748,48
153.0261,200
155.04328,184
155.10417,53
155.13581,167
157.11883,88
157.13588,53
160.93173,111
160.94882,32
161.07356,43
163.14217,204
163.23197,7
165.02131,104
167.07631,38
167.1392,15
171.03398,21
171.12974,13
175.10696,30
179.02786,18
188.96078,122
195.11079,49
195.13601,59
195.16552,80
197.58536,9
199.1613,35
199.19704,82
201.12413,30
205.04684,67
205.18925,186
205.26321,7
207.20439,62
209.08466,77
210.94335,92
211.10406,27
212.17564,6
214.91478,87
215.50383,60
215.59601,6
218.85912,117
218.90211,7
219.13558,146
219.38774,27
227.1391,64
228.88104,43
234.07771,44
234.10681,110
237.17492,11
237.56755,12
238.30733,7
239.23084,20
242.06754,115
242.11931,71
242.42312,34
247.23644,200
247.29492,7
247.5837,18
247.72679,10
247.89089,15
250.98668,19
251.19539,50
253.00508,61
253.81956,80
265.20933,71
265.24398,270
265.29753,7
266.10355,78
267.10307,94
282.89547,89
283.04239,79
283.07306,634
283.11169,103
283.14678,169
283.2001,335
283.25987,1000

Name: PETROSELINIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 116
41.0374,19
43.01425,155
55.04972,737
55.07943,35
57.02879,388
57.06695,1000
57.28089,25
60.07743,175
69.06587,562
69.2651,46
71.04338,126
71.08249,232
72.08436,147
73.05891,90
79.05056,147
81.06574,409
81.20926,14
83.04528,110
83.08144,167
83.13062,43
85.01355,18
85.09709,627
88.97369,216
93.065,421
93.08443,22
93.11795,16
95.08083,414
95.20848,22
95.33057,38
95.44596,22
97.06087,227
97.09623,308
97.18171,51
97.34963,56
98.86053,22
98.97861,493
99.07782,60
99.27919,24
99.30656,21
101.05718,242
101.10709,10
105.06678,56
107.08141,72
107.10737,7
108.04027,58
108.24565,30
109.09751,223
111.11249,276
113.05589,13
115.07736,103
119.07932,139
121.09712,373
121.73653,10
122.97908,49
123.07455,146
123.09751,29
123.28248,37
123.5123,7
123.91625,24
125.13023,117
125.15056,14
131.07662,127
135.09292,99
135.11383,250
139.06883,92
140.91217,75
143.95269,85
147.07124,46
157.09361,330
157.14079,17
158.08306,61
159.071,116
160.07935,151
161.55229,43
167.14837,30
170.92511,152
173.09049,129
176.41525,52
179.07955,115
182.88019,174
185.01459,100
188.8912,148
191.17626,73
191.19863,13
197.09211,39
197.13065,180
197.19457,7
199.07276,166
199.95729,200
200.9205,114
209.90911,122
211.87311,140
213.02977,213
213.45303,49
217.36972,35
221.13169,199
226.09299,67
233.14489,134
241.06186,204
241.16957,49
241.18585,26
241.33149,9
241.37702,39
241.82836,25
246.88466,125
253.02638,59
255.04797,33
265.15214,78
267.03962,87
267.51426,8
268.04526,28
268.17688,100
283.04144,63
283.07603,352
283.1641,170
283.19858,85

Name: PETROSELINIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 65
35.82742,39
41.03533,206
41.13755,108
42.76262,12
43.01344,158
43.02694,10
43.05045,292
43.06294,34
45.01067,99
45.02996,119
55.01292,134
55.05121,1000
55.08983,10
57.06557,426
57.10137,9
57.55129,12
67.05056,85
69.06621,551
69.09911,11
73.04296,73
74.93455,121
77.04042,26
79.05082,121
81.06515,129
81.09113,13
83.04589,130
83.08032,141
83.10211,10
91.05091,69
91.07716,6
94.07389,34
95.38826,24
96.99341,80
97.05904,85
98.95754,83
98.97933,624
99.03336,16
99.23402,7
99.30886,13
105.51252,21
105.98057,58
107.08254,219
109.09887,114
115.04884,18
117.06797,42
121.09756,52
123.07486,59
125.09037,151
133.06236,52
141.06487,129
159.11131,121
172.8566,70
178.0677,75
178.09456,7
183.02075,113
184.02519,111
184.37537,15
184.67175,6
203.03103,92
207.11283,65
212.01885,37
213.03304,169
241.06716,49
253.2157,35
253.79032,13

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
81.06483,5
83.04386,8
93.06627,6
95.0789,6
97.05952,29
99.03899,5
101.05305,15
107.07907,7
109.09505,5
119.0796,6
121.05964,65
123.07409,17
133.09477,9
135.07392,9
137.09363,6
157.09596,9
159.10816,6
163.10561,19
169.09451,6
171.11091,9
173.12545,10
189.12176,8
193.11557,21
205.15307,6
207.13219,13
213.12216,7
229.15383,6
241.15317,5
245.14617,6
251.17346,14
253.15455,14
269.18247,14
283.20113,6
293.18266,52
311.19396,70
329.20564,149
347.21595,1000

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 268
43.01405,30
55.04835,50
55.23078,5
55.32103,7
55.4302,13
57.02871,41
66.04029,19
67.81409,7
69.02711,10
69.06559,26
69.15987,9
69.36239,5
69.53573,5
71.04528,44
79.04976,177
81.06515,99
81.31141,8
83.04399,122
83.07889,30
83.15471,6
85.06055,60
87.03809,75
91.04988,12
93.06451,160
95.07886,51
96.12823,6
97.05937,330
97.16329,5
97.34834,8
99.03897,10
101.05374,340
101.10684,6
105.06437,137
105.57184,6
107.04155,27
107.07979,414
107.11974,9
109.06013,122
109.09652,84
109.45206,9
111.03723,114
111.07723,9
115.06999,24
116.05844,14
117.06422,33
119.04427,25
119.07953,151
119.10885,8
119.30138,6
121.05969,1000
121.09719,107
121.14268,9
121.16076,14
121.39418,7
121.67827,8
123.07469,450
123.1142,15
123.13468,6
123.17328,25
123.37772,7
123.42849,25
128.0567,28
129.08266,47
131.07957,123
131.11808,7
133.05971,37
133.09544,198
133.37198,8
135.04681,15
135.07459,186
135.11136,189
135.14756,6
135.29314,10
135.55586,8
136.0742,6
136.40277,10
137.09044,94
137.12684,28
143.08161,20
145.05452,13
145.09629,157
145.33875,7
145.38484,8
145.9636,6
147.07502,106
147.11194,165
147.30609,6
147.42003,6
148.08471,21
148.11671,6
149.09182,117
149.12544,13
151.13966,27
153.08605,42
155.07782,73
156.08473,35
157.05854,11
157.09565,225
157.1418,5
157.27003,8
159.0742,8
159.1105,189
159.25766,7
159.51784,6
160.03622,7
161.09012,167
161.12598,50
161.40631,7
161.67554,8
161.81724,5
163.10654,202
165.08372,62
167.10295,8
167.27712,8
169.09428,83
171.07318,11
171.11072,328
171.15956,8
172.34381,11
173.08989,66
173.12579,98
173.17301,6
173.73962,6
175.10596,224
175.14082,6
175.74056,6
176.39632,7
177.12077,108
179.08246,6
179.10206,25
181.09577,20
183.10881,123
183.47985,6
185.09058,13
185.12526,53
186.13316,50
187.10449,176
187.14006,27
187.22181,12
188.14532,6
189.08914,17
189.12231,82
193.1155,119
195.11045,102
196.1185,35
197.0875,66
197.12595,72
197.55917,7
199.10659,27
199.14476,6
201.11893,115
203.0974,12
203.1336,21
205.11823,36
207.10822,30
207.12778,31
207.32788,6
209.08952,18
209.12463,72
209.56153,14
211.14264,122
211.17397,8
211.36501,5
211.68028,6
211.76429,12
212.14772,12
213.1203,20
213.807,8
215.13587,48
216.14036,7
217.15029,16
219.10868,42
219.13065,52
219.55115,11
220.11927,40
220.70058,10
221.15097,44
223.14299,137
225.12119,37
225.15683,42
225.35533,8
227.13799,52
227.17058,24
229.11422,28
229.15107,120
231.13104,62
231.16723,18
231.45744,16
233.12039,12
233.14159,7
235.14166,23
237.1213,134
237.15495,67
238.13358,13
239.13483,45
241.15243,128
241.18708,8
243.16446,136
244.10049,5
245.14737,51
245.49341,6
245.88026,8
247.12434,14
247.16085,16
247.58304,7
249.16344,10
250.16692,21
251.13725,73
251.17341,44
252.82643,14
253.15168,225
253.18847,69
253.23555,7
254.16049,14
255.13067,35
255.16795,97
257.14419,38
257.18235,8
259.1673,13
260.14479,18
261.13792,18
263.1684,44
264.14423,8
265.15064,92
265.18563,23
267.1679,176
268.17098,45
269.18385,185
269.26285,6
269.53098,6
269.61649,6
271.16466,32
271.19559,29
275.17434,134
275.21468,6
281.18384,71
283.1637,34
283.20996,31
285.18185,14
287.19604,10
292.46421,13
293.18535,358
293.43363,8
293.61222,11
296.17176,28
298.76756,14
299.19278,20
299.27788,22
301.17291,27
303.19175,13
311.19545,393
311.26551,6
311.48899,12
313.29423,6
329.2061,864
329.29453,16
329.37593,13
329.58513,9
329.6219,9
329.74809,6
329.86167,7
329.98169,5
330.09237,7
330.20734,12
330.24038,9
330.49928,9
330.73316,6
347.21504,627

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 252
41.03426,114
43.01379,340
43.04961,38
43.26288,10
45.02889,86
53.03384,45
55.01299,77
55.05008,286
55.15406,6
55.33654,12
57.02972,147
57.19752,8
59.04162,26
61.02331,101
67.04989,115
68.92025,19
69.02778,63
69.06486,125
77.03174,31
77.17633,37
79.04888,389
79.08342,7
79.19624,6
79.26524,5
79.40648,12
79.70109,5
80.05682,16
81.02813,17
81.06457,299
81.23095,18
83.04372,277
83.07932,8
83.79285,7
85.17591,10
87.0392,119
91.04953,480
91.08657,18
91.4211,6
91.64395,22
93.0644,627
93.11511,12
93.23239,5
93.25085,7
93.52978,11
95.04294,74
95.08013,266
97.05931,808
97.09842,19
97.11191,14
97.21281,7
97.32263,6
97.35269,5
97.58744,9
98.06275,13
101.05469,28
102.04132,28
103.04856,24
105.03672,41
105.06367,640
105.29354,11
105.36493,10
106.02194,9
106.18784,8
107.0425,105
107.07986,357
107.20257,7
109.05998,478
109.09471,22
109.17976,8
109.29217,6
109.95467,10
111.07389,54
111.50726,21
115.04744,19
116.05475,17
117.0629,190
117.0963,8
119.07992,676
119.11991,13
119.13524,13
119.22553,6
119.34227,6
120.59919,10
121.05946,1000
121.0961,146
121.15301,7
121.379,5
121.77371,10
123.0746,551
123.1475,7
123.36682,5
123.71827,5
123.78413,8
124.08524,7
125.0895,29
127.04859,9
127.06783,15
128.05565,47
128.18588,9
129.06356,194
129.72542,6
130.0711,95
131.07978,244
131.20186,6
132.04741,27
132.57862,9
133.05765,30
133.0954,296
134.06509,58
135.07341,234
135.10995,56
135.54455,10
137.09194,29
137.12709,13
141.06415,28
142.07134,137
143.07882,179
143.11641,6
143.18937,10
143.47231,9
144.08688,179
145.05831,39
145.09575,515
145.16077,5
145.30943,8
145.35587,7
145.61537,9
145.65711,12
146.06623,47
147.07508,94
147.11062,92
147.13779,5
147.62657,12
148.08292,56
149.09096,79
149.12154,13
149.20979,12
149.36688,6
153.29514,5
154.07078,75
155.07788,136
156.08684,130
157.05644,13
157.09519,328
157.29186,5
157.33976,6
158.06805,25
158.09948,26
159.07116,17
159.11124,226
161.0891,183
161.12647,150
161.19376,5
162.10117,8
163.10548,266
163.13732,10
165.06566,19
165.08356,22
166.06579,10
167.07996,71
168.08591,34
169.09412,99
169.36826,7
169.49015,7
170.1066,11
171.07276,18
171.10988,146
171.44629,5
172.08111,48
173.08975,139
173.12412,58
174.09658,23
175.1059,170
176.11388,8
176.60339,20
177.12124,69
179.07746,25
180.08741,21
181.09403,138
181.14799,6
182.09946,39
183.10896,71
183.29633,12
183.74824,11
184.11645,27
185.12402,40
186.13222,21
187.10407,112
187.14054,13
188.11543,17
189.12047,32
192.08865,23
193.09585,72
194.10517,31
195.07109,16
195.1115,112
196.11614,12
197.09095,18
197.12564,101
197.39306,8
199.14268,33
201.11831,22
205.09263,33
206.10168,26
207.11133,35
208.11911,15
209.0939,21
209.12349,59
209.7314,6
211.1378,12
211.50629,8
211.94637,11
213.11756,28
214.06627,5
214.127,19
214.19852,5
215.14026,6
218.10389,10
220.11896,10
221.12409,10
223.10366,7
223.14032,117
224.47581,7
225.15675,38
226.12917,13
227.13276,31
227.17077,5
228.14461,18
230.11135,11
231.10435,19
236.10628,7
240.05228,6
240.14102,43
241.11944,7
241.15655,16
241.18962,33
241.58909,6
242.16192,36
245.12272,27
246.131,31
250.13197,6
251.1333,18
251.48624,7
252.14395,20
259.13785,12
263.13439,18
269.18018,11
281.17957,17
283.16174,18
285.17759,11
299.15768,25
300.0538,7

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
44.04874,1000
44.07458,34
57.48582,5
77.99684,5
90.05517,17

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
44.04884,1000
44.07464,32
44.99579,16
57.93492,6
68.95068,8
72.93639,11
81.93741,23

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
42.03284,119
42.04551,8
44.04868,1000
44.07348,24
44.08392,23
44.09085,8
44.9966,260
45.03369,41
55.93374,142
57.93252,8
72.93618,28
81.9376,32
82.93966,10

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
70.06509,1000
70.10939,42
116.07073,162

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
43.05399,16
68.04911,6
70.06514,1000
70.1094,43
116.07002,14

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.03873,47
42.03294,25
43.0416,11
43.05385,104
44.04896,25
53.03942,13
55.93339,15
56.96403,9
68.04968,27
70.06513,1000
70.09697,33
70.10968,29
70.12761,6

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
41.04003,11
42.03633,111
42.0491,8
43.05708,40
44.05225,213
45.03646,298
45.06189,7
53.04052,12
55.93767,6
60.04831,7
62.06321,20
70.06857,1000
70.1011,28
70.11324,27
88.07969,940
88.115,32
88.37627,10
93.04849,8
106.09008,736

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
41.04135,59
42.03653,298
42.06118,7
42.24528,6
43.05754,9
43.32258,6
44.05235,595
44.0874,13
44.10119,6
45.03646,1000
45.06187,32
45.07817,8
45.47666,6
55.04404,18
58.06765,11
62.06247,14
68.05267,39
70.06852,520
70.09971,10
88.07952,104
106.09081,17

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.21222,5
42.03601,215
42.24678,12
43.02032,65
43.84098,8
44.05223,498
44.10365,10
44.60581,10
45.03661,1000
45.06178,28
45.07815,8
45.272,15
54.03649,31
55.04523,106

Name: NICOTINAMIDE
Precursor_mz: 123.0552888
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
53.03851,9
78.03378,33
80.04994,197
80.08397,7
96.04482,22
106.02905,26
123.05585,1000

Name: NICOTINAMIDE
Precursor_mz: 123.0552888
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
44.01328,8
53.03882,99
78.03388,228
78.06744,6
78.08094,7
79.04161,7
80.04985,1000
81.93837,8
96.04436,34
105.04408,10
106.02902,39
123.0558,277

Name: NICOTINAMIDE
Precursor_mz: 123.0552888
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.02302,10
44.01291,28
50.01601,5
51.02305,202
52.01812,147
52.03057,99
53.03881,1000
53.0671,37
55.93393,16
78.03412,399
78.06789,8
78.08114,9
79.041,38
80.04989,503
80.08382,15

Name: THYMINE
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
54.03032,26
56.04637,50
81.04074,10
82.02534,33
84.04062,103
109.03582,103
110.01983,313
110.05884,7
127.04625,1000

Name: THYMINE
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
44.01035,24
54.03063,1000
54.05814,26
55.02538,11
55.92945,5
56.00916,6
56.0463,911
56.07437,20
57.93172,6
71.01992,11
72.98277,6
81.04118,176
81.68962,6
82.0254,438
82.06031,10
83.05756,29
84.04069,636
85.0258,13
109.03568,388
110.01989,992
110.05888,19
110.07545,18
110.199,5
127.04643,437

Name: THYMINE
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.01964,79
44.01016,225
52.01604,16
54.03054,1000
54.05873,21
54.07587,6
54.10972,7
56.00945,29
56.04612,242
57.05346,18
57.93148,21
69.00618,13
81.04027,26
81.34739,6
82.02494,24
84.03971,18
85.92949,28
109.03578,17

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
83.06261,90
83.08581,7
90.9821,18
100.93478,27
110.07513,955
110.11619,24
110.14233,7
110.20024,15
110.44782,12
110.45628,6
110.69366,12
122.07516,337
138.07058,75
138.13886,40
152.08563,137
156.08112,1000
156.12738,13
156.37021,15
156.70169,5
164.088,93
169.42746,22
180.08215,143
181.11251,330
181.17224,5
194.9554,15
199.29864,9
209.03594,68
209.06283,9
209.11154,31
209.36516,48
210.0925,414
210.14798,6
210.43856,15
210.48602,14
210.68372,14
227.11653,321

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
34.51834,18
80.93203,6
82.05511,20
83.0653,8
95.06419,63
110.07509,1000
110.11494,14
110.19338,5
110.21162,8
110.33568,9
110.39602,5
110.40512,7
110.4507,5
110.4892,10
110.49999,13
110.53274,5
110.67173,8
122.07565,229
146.21153,9
152.08206,26
152.35579,6
156.08096,237
156.30544,13
157.54614,6
164.08527,165
180.07993,34
181.11242,79
183.68777,13
192.07936,21
198.9344,26
210.08955,73

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
55.0215,58
56.05287,163
56.08535,6
56.15627,10
56.77252,14
66.03652,64
68.05481,107
68.22069,6
73.03246,55
81.04856,115
82.05536,195
83.06384,544
83.11281,9
83.12548,7
84.39432,19
93.04941,328
93.06893,37
95.06388,448
95.10111,10
95.5831,16
110.07501,1000
110.11315,14
110.13139,15
110.48903,9
110.55661,6
122.07612,68
130.90058,34
136.90558,44

Name: URIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
55.01777,5
57.03334,12
61.02859,24
69.95014,6
70.06419,8
73.0285,37
87.04182,11
95.0233,8
96.00797,23
97.02987,10
103.0404,8
113.035,1000
113.07525,16
113.22718,6
115.03912,24
133.04947,52
168.88953,7
173.95916,10
175.97759,7
178.48524,10
199.94805,9
206.92601,8
208.97843,10
210.12441,9
226.92705,15

Name: URIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
43.01751,31
45.03347,12
55.01686,28
57.0337,88
57.07114,13
61.02734,11
69.03355,25
70.02839,61
71.01193,6
71.02351,13
73.02897,30
84.96006,19
95.02288,10
95.99772,10
96.00974,15
97.02762,10
103.0371,8
105.06852,10
113.03485,1000
113.07474,15
115.0368,19
118.92082,16
126.87699,7
132.99387,6
133.04767,6
176.96564,5
180.98581,15
198.93207,8

Name: URIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
40.01848,22
41.03849,72
43.0173,45
43.30647,21
45.0332,127
53.0368,57
56.9423,18
57.03269,220
57.25992,9
60.98687,39
61.02815,52
68.01105,16
69.03501,94
69.90968,28
70.02891,1000
70.06232,11
70.14493,9
70.47495,11
71.01249,59
71.92843,23
89.94066,12
95.02584,58
95.16649,6
96.00788,601
96.23921,6
96.59443,10
96.97713,12
99.97838,11
110.97549,14
111.86679,19
113.03477,732
113.29309,6
114.03786,24
117.93075,21
142.9238,15
175.95417,18

Name: ELAIDIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 97
43.01651,24
55.05407,121
57.03265,11
69.06946,42
71.04849,104
71.08553,53
71.09701,19
71.31408,5
73.06455,16
81.06963,51
83.01088,60
83.08454,51
83.16331,7
85.06524,54
85.09909,62
89.05994,16
95.08627,158
96.0901,56
97.06545,14
97.10122,72
98.98268,16
99.27818,11
107.08465,36
109.10102,150
111.08133,23
111.11553,68
111.77141,5
116.08055,37
121.1018,73
123.11456,43
125.09559,49
135.1163,44
137.13217,32
138.89968,12
139.11067,15
141.08795,40
141.7356,9
143.46185,8
143.65681,7
147.05487,12
147.11715,35
148.12138,19
153.09076,72
153.12547,35
154.33992,6
155.04187,15
155.14311,81
155.17129,6
155.80245,6
157.1233,20
163.0721,13
163.14706,99
165.31167,5
167.03157,13
169.15846,107
171.04235,71
175.14966,22
175.85939,7
178.16409,20
181.15843,19
183.84408,7
184.12284,14
184.1363,8
191.18054,18
200.27073,7
200.66435,31
205.19345,55
206.20015,27
209.07908,13
209.19072,59
210.19098,32
213.11921,18
219.10961,5
219.21249,14
223.16623,6
223.20781,30
225.16326,46
241.06708,106
241.9954,11
242.07484,42
245.46715,13
247.20169,17
247.24087,89
251.19817,14
251.89453,7
253.02769,23
255.19271,14
265.14417,9
265.19601,38
265.25233,115
265.30402,6
266.25004,10
281.35655,8
283.0778,811
283.16935,58
283.22344,1000
283.26819,298

Name: ELAIDIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 127
43.017,156
43.05489,461
45.04447,27
55.05466,178
56.0572,108
57.03161,34
57.07032,374
57.09853,7
59.04972,173
67.05478,21
69.03325,60
69.06982,396
70.78687,9
71.05077,125
71.0846,140
74.01612,117
74.03923,7
75.02382,60
80.78183,29
81.07076,339
81.22278,15
83.08531,267
83.74736,6
85.06591,293
89.05924,181
89.07595,26
89.09784,25
93.06941,82
93.70659,24
95.08503,626
95.1382,11
97.02853,52
97.10115,257
97.14251,7
98.98299,327
99.3942,29
101.36461,29
107.08639,254
109.09992,155
110.06948,50
111.08202,35
111.11509,98
111.18175,11
119.08471,156
119.14418,7
121.10135,354
121.1246,33
124.76107,11
125.13106,104
125.17718,7
126.1003,47
127.10936,162
127.13246,16
131.08878,77
133.0652,49
133.10172,96
135.1173,148
135.35971,7
135.57012,25
139.14305,66
143.2972,15
145.09788,24
145.33226,8
146.06763,71
149.13113,102
149.41551,8
153.19814,23
155.11448,16
157.11192,7
162.95485,76
163.14803,108
165.93773,20
168.0912,25
170.99333,8
173.13276,91
174.01007,7
174.03744,6
174.93736,46
177.09348,107
177.97883,63
180.88247,52
184.95887,121
185.34558,17
190.89363,18
191.10677,71
196.1737,120
204.11225,172
207.01998,187
207.05035,17
208.48233,16
209.05552,83
213.03199,41
213.10579,71
213.12696,286
213.18741,9
213.25486,19
214.12344,44
222.34642,8
223.20304,87
225.17943,49
237.96183,132
238.00657,58
238.58134,9
241.06921,848
241.28258,20
241.50369,10
242.24404,19
242.31139,45
247.23503,140
251.11205,17
253.03206,67
254.0398,215
254.08091,7
254.97565,13
255.20875,17
266.22869,5
267.01653,106
268.05434,289
268.39185,10
269.05558,121
269.07502,48
278.03477,20
282.99432,68
283.01649,17
283.08046,1000
283.14865,27
283.21844,93

Name: ELAIDIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 87
41.0381,191
41.05872,38
43.01717,97
43.0532,756
43.07732,49
43.08689,7
43.32963,9
46.48831,53
55.05443,555
55.08152,12
55.3206,14
57.06938,247
58.82127,8
67.05458,951
67.08594,20
69.03254,208
69.07118,355
69.60201,8
71.0474,89
71.08598,84
71.28767,24
78.04002,33
79.05261,254
81.06942,123
81.08818,9
81.95023,177
81.96666,35
82.07353,166
91.05158,62
91.69262,46
93.06859,110
95.08416,302
95.13815,11
97.06278,65
98.98436,228
99.00648,14
99.12092,61
99.17953,58
101.3891,26
105.06997,520
107.07404,271
109.5633,32
120.57498,20
120.8074,47
123.07894,62
127.11062,182
127.13279,18
129.13449,11
133.43822,20
139.05125,67
148.38944,6
152.0647,204
159.41875,26
165.06786,290
179.08026,182
184.03347,507
184.26572,12
187.03303,27
188.04595,116
192.05693,101
193.20237,14
196.03207,118
197.04096,233
198.12231,67
205.09888,51
207.02976,54
212.02906,286
213.03733,1000
213.0887,10
218.84738,47
218.87822,6
221.04621,200
224.03192,62
225.39352,44
225.82883,17
227.0499,66
237.03941,98
239.05337,233
241.06285,182
241.91071,13
250.98708,112
252.06256,53
253.03057,288
254.03472,80
255.04615,88
267.04546,385
269.12101,45

Name: ROSMARINIC ACID
Precursor_mz: 361.0917935
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C18H16O8
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
89.03837,7
117.03424,6
135.04449,6
139.03988,21
145.02916,10
163.03977,1000
181.05042,49

Name: ROSMARINIC ACID
Precursor_mz: 361.0917935
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C18H16O8
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
89.03881,16
117.03399,30
135.04531,69
139.04019,56
145.02903,90
163.03988,1000
164.04149,9
181.05006,18

Name: ROSMARINIC ACID
Precursor_mz: 361.0917935
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C18H16O8
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
63.0238,25
65.03877,28
68.99862,10
77.03911,44
79.05532,90
89.03909,589
89.0747,7
90.04332,13
91.05481,25
93.03435,207
95.05019,8
107.0503,152
111.04519,134
117.03441,706
117.07576,8
118.03793,7
119.05021,17
123.11824,6
135.0451,1000
135.08933,14
135.16172,6
135.19913,5
135.34118,6
136.04774,9
139.03965,177
145.02904,564
145.07464,6
146.03725,12
163.03961,547
240.03821,6

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
55.05416,8
57.06948,9
60.04421,531
67.05446,13
69.06981,8
81.07,30
83.08543,22
95.08568,36
97.10142,30
109.10111,31
111.11833,12
123.11652,14
125.13156,5
137.13228,7
240.26822,24
254.28418,49
266.28399,75
267.26898,5
284.29494,1000
302.30531,810

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
42.03278,5
43.01729,20
43.05363,12
44.04872,6
55.05423,58
56.05008,17
57.06943,65
60.04427,1000
67.05415,96
69.07004,92
70.06474,23
71.04852,13
71.08553,25
81.06982,148
83.08527,84
85.1014,15
95.08507,158
95.12207,5
97.10107,62
109.10137,69
111.1161,19
123.11679,16
240.26862,51
254.28393,236
254.3657,6
266.28478,78
284.29439,445
284.35738,20

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
41.03843,65
42.03368,84
43.01722,49
43.05398,204
43.08827,6
44.04944,17
46.02891,9
53.03773,19
55.05407,416
55.09316,13
56.04997,55
57.03431,6
57.06979,164
60.04421,1000
65.03847,7
67.05449,164
69.06985,175
70.06542,44
71.04915,22
71.08572,35
79.05412,31
81.06993,148
83.08516,50
84.08201,6
85.10107,9
93.06896,19
95.08542,97
97.10172,18
109.10039,15
254.283,13

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
507.86646,34
605.79044,344
605.88029,18
605.91381,13
606.79509,6
634.77077,36
651.79727,1000

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
254.0587,5
362.95199,5
465.85473,8
478.88678,33
507.86552,170
507.94881,7
507.9797,5
592.7607,35
605.79181,1000
606.79472,20
634.76959,49
651.79666,148

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 72
43.01795,8
74.02338,11
117.05758,44
118.06591,11
132.04336,7
141.07279,5
160.01563,29
169.06562,11
170.0694,5
181.06544,7
184.05215,83
185.05796,5
197.06061,58
198.06824,209
198.12093,6
199.07361,11
208.05234,26
210.06767,45
211.03994,24
211.06879,5
212.04727,54
216.95127,42
217.92322,6
219.93781,40
224.07111,101
225.0791,354
225.15817,10
226.06199,50
226.07895,26
231.94086,5
232.94718,58
234.92504,33
237.05506,7
243.96538,6
244.9679,10
245.9415,10
254.05842,168
259.95634,34
286.92082,35
287.92633,14
306.95983,23
322.95645,34
323.9638,15
324.97316,116
334.95579,17
335.96569,15
338.9495,9
349.96953,6
350.97581,47
351.98301,70
352.96537,24
362.95054,42
380.96148,16
437.86293,47
448.85484,10
450.8695,212
451.87713,151
461.85807,26
462.86647,33
463.87199,9
465.85623,121
477.87933,54
478.88686,1000
478.9681,45
479.88744,24
507.86557,106
592.75964,90
593.75661,7
605.79156,926
605.87813,46
605.91419,38
606.79148,22

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
77.04007,7
120.08323,8
131.06253,19
132.07078,28
145.0791,6
147.0952,1000

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
77.04036,22
79.05586,9
91.0565,12
93.07203,20
103.05622,7
104.05109,9
106.06758,18
120.08263,93
131.06231,98
132.0702,283
132.11436,12
132.1302,12
145.07871,52
146.08599,19
147.09459,1000

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
42.03493,5
51.02424,46
53.03989,12
54.03553,8
65.04015,17
77.0404,371
77.07394,16
78.03532,17
78.04806,38
79.05591,16
80.05138,21
89.04066,16
91.05646,82
93.05892,11
93.07179,20
103.05613,14
104.05133,159
104.09055,5
105.04587,8
105.05958,33
117.05965,8
118.06692,12
119.07434,6
120.08247,20
131.0631,1000
132.07031,139
132.11363,5
145.0781,35
146.08682,7
147.0932,20

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 217.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
43.01855,59
55.05485,129
55.13743,14
67.05485,121
69.0702,221
69.09296,23
71.04792,188
71.08563,147
73.06501,41
73.56414,8
81.07033,561
81.10525,11
81.64321,6
83.0492,47
83.085,1000
83.11925,26
93.07164,39
95.08608,356
95.13512,6
95.22011,7
97.06329,37
97.10116,543
97.51548,23
99.07951,157
99.11523,6
99.60962,9
107.08542,227
107.33104,9
107.36704,38
109.09943,62
109.343,12
111.08038,182
111.11133,8
115.07504,71
121.09882,64
121.21371,27
123.1181,63
125.09498,63
125.46544,32
129.09199,65
135.11792,54
137.13274,102
139.11011,51
139.1461,75
141.95786,13
159.11684,20
163.14775,676
163.19691,10
163.21467,9
163.34787,6
181.15896,398
181.19755,15
181.43569,21
181.57891,25
181.60423,21
184.96587,65

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 217.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
41.03749,52
41.05569,10
43.01646,144
43.05433,239
43.0675,24
55.02406,24
55.05425,1000
55.08227,12
55.16839,14
55.49924,26
55.51478,32
57.03413,139
57.06933,341
59.04942,215
59.06499,26
59.09162,7
67.05482,205
69.03247,74
69.06933,437
69.10676,7
69.25932,24
69.99123,7
73.06506,89
79.05501,67
81.06976,364
81.25501,16
82.27561,15
83.08572,912
83.12236,18
83.16039,21
83.31279,45
85.09896,53
93.06984,169
95.08498,368
95.12802,7
97.10131,223
97.31657,23
107.08655,563
107.12279,11
107.14265,6
109.09938,254
109.13853,6
109.54184,23
109.96188,74
111.08193,21
111.11923,64
121.10054,221
121.1338,8
125.10031,99
125.11604,8
134.09443,72
135.11575,94
139.12965,15
181.15531,109

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 217.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02227,30
41.03873,745
41.06984,6
43.0532,188
43.09342,64
45.03361,81
55.05453,1000
55.07827,27
55.09462,13
55.17614,18
55.20712,20
67.05679,29
69.03292,141
69.06989,290
69.11076,11
73.06448,35
77.03784,102
79.053,102
80.37348,14
81.06979,116
93.06865,267
119.08476,44
124.8945,14

Name: BIS(2-ETHYLHEXYL)PHTHALATE
Precursor_mz: 391.2842857
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJQHLKABXJIVAM-UHFFFAOYSA-N
SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Formula: C24H38O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
57.06912,84
60.07857,14
71.0859,170
81.06935,10
93.03509,13
111.11686,28
113.13195,160
113.32301,8
149.02325,1000
149.07144,21
149.10155,7
149.16867,8
149.52195,13
149.90436,7
150.02601,31
167.01488,10
167.03398,382
167.14412,7
167.41368,5
167.62953,7
181.08855,10
184.10331,6
244.12001,6
257.08192,20
257.15381,9
279.15645,58
289.18253,17
307.13218,7
359.22833,15
372.86215,8
391.10935,5
391.18491,22

Name: BIS(2-ETHYLHEXYL)PHTHALATE
Precursor_mz: 391.2842857
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJQHLKABXJIVAM-UHFFFAOYSA-N
SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Formula: C24H38O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
43.05357,7
45.032,9
57.06929,132
59.0496,11
61.08206,14
71.08549,211
93.03457,7
113.13096,14
129.05294,9
149.02333,1000
149.0689,15
149.08853,10
149.1869,11
149.32651,6
149.4155,5
149.70041,5
167.03455,52
181.00504,14
228.20508,10
251.04701,18
271.11496,11
313.24958,8
324.88227,14
351.15392,11
359.3096,6

Name: BIS(2-ETHYLHEXYL)PHTHALATE
Precursor_mz: 391.2842857
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJQHLKABXJIVAM-UHFFFAOYSA-N
SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Formula: C24H38O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03744,6
43.05301,73
57.06969,80
71.08532,57
93.03169,10
115.82565,9
119.04675,6
121.02843,20
130.06822,6
140.98452,7
148.83778,16
149.02276,1000
149.06837,15
149.08814,14
149.18652,6
149.33395,12
185.13448,8
199.10767,10

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
329.27493,157
350.97701,79
351.0175,7
360.82305,132
450.86993,139
576.75307,37
604.77423,57
633.75688,1000

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
43.0176,29
74.02411,30
75.02452,28
117.05953,19
150.04456,53
150.07022,8
223.06614,9
309.95758,5
350.97568,66
379.95453,42
386.60702,6
386.83924,9
415.03438,6
415.75679,8
464.84475,36
476.87211,38
479.42296,7
479.64381,17
480.54202,8
488.83633,35
506.84702,129
576.76558,15
577.31473,14
577.75042,18
588.75644,18
591.74528,56
604.79297,19
632.73357,7
633.76023,1000
633.8853,9
634.35135,7
634.49138,6
634.5439,21
634.57966,16
634.7273,13
634.76229,28
635.24336,11
650.78122,44

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 113
74.02451,70
104.0489,27
117.05617,40
133.04387,12
151.05188,23
182.56977,9
196.07867,29
197.0541,19
198.0636,15
209.06394,14
216.95015,9
223.06199,125
223.38847,7
223.72675,9
224.06923,58
232.94147,37
243.95619,21
253.04695,44
257.94132,17
259.95255,21
272.93708,30
287.92095,13
309.94815,56
314.30398,9
321.9622,10
322.95122,26
323.9654,157
324.88631,11
335.96172,104
337.9461,40
345.82889,36
349.96358,60
350.9011,16
350.9459,21
350.97401,555
351.38072,6
351.77199,8
351.84597,6
351.95976,86
352.02624,10
358.85123,12
360.8165,6
360.85539,5
370.85923,25
379.95336,369
380.00852,10
380.1098,7
380.34723,13
380.95524,24
381.25556,7
407.16488,6
448.85002,68
449.8571,20
450.86358,87
452.71509,12
460.85962,10
461.85232,16
462.86909,27
464.84396,12
476.86927,77
477.88182,70
478.8595,83
479.3716,8
488.84637,57
489.24172,6
489.53382,9
505.85096,13
506.86107,19
507.48584,10
563.70949,7
563.7564,33
565.64002,9
574.75193,8
576.72753,11
576.76419,195
577.77396,113
577.97345,10
578.12268,11
578.42325,9
578.61548,7
588.77124,18
589.77042,17
590.74788,6
591.75017,131
591.94786,18
592.53247,7
592.75962,9
603.77054,55
603.92806,6
604.69824,13
604.78361,1000
604.93433,8
604.98445,6
605.21093,19
605.23525,12
605.36348,6
605.44909,11
605.48324,6
605.54303,6
605.67766,15
605.77776,58
605.80863,15
606.10803,6
606.2615,5
606.52675,8
606.73158,7
632.74131,10
633.7616,226
634.07123,8
634.22008,9
634.5616,7
634.76244,10
690.58418,13

Name: 1-HYDROXY-2-NAPHTHOIC ACID
Precursor_mz: 189.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Formula: C11H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
43.05352,7
55.01616,6
59.04608,11
63.02135,12
68.99653,10
83.04839,9
97.10237,7
101.96244,17
102.95345,31
102.96129,23
103.9606,133
107.08452,14
113.0561,5
113.0931,10
115.05218,34
115.97419,6
121.97005,9
131.96593,32
135.07821,7
143.04814,58
143.07386,6
144.9678,5
145.02117,8
145.06481,9
145.95049,7
147.95052,25
154.02358,10
157.04662,6
161.05899,39
171.04278,1000
171.09266,10
171.28739,5
172.04289,9
187.0368,11
189.01888,5
189.05392,229

Name: 1-HYDROXY-2-NAPHTHOIC ACID
Precursor_mz: 189.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Formula: C11H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 59
41.03738,19
43.0154,15
53.93896,5
55.01651,29
55.93343,11
56.96482,5
57.03107,19
57.73098,6
61.92643,8
62.01357,13
62.93388,62
69.03277,6
73.02775,16
73.04598,18
83.94753,17
88.93736,26
89.03487,7
91.05186,24
96.95542,18
101.02109,10
101.9642,15
102.95275,179
103.9611,177
105.03301,12
105.06628,8
109.09949,18
113.03517,6
114.95491,5
114.96745,12
115.05294,618
115.09277,10
117.06692,49
119.08216,15
126.96805,8
128.0588,22
128.96329,9
129.03105,8
129.96298,11
130.95947,82
131.08491,28
131.96668,19
139.03257,8
141.98068,11
142.03699,12
143.04752,548
143.42676,12
143.48112,5
146.03387,6
147.11333,10
156.95303,9
157.04025,21
161.05878,45
171.04274,1000
171.11401,9
171.25134,10
171.46009,6
171.49203,5
171.72599,5
172.04322,10

Name: 1-HYDROXY-2-NAPHTHOIC ACID
Precursor_mz: 189.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Formula: C11H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
41.03753,6
42.03194,22
43.05156,8
55.01675,6
61.92642,124
62.93461,63
63.02168,35
65.03754,41
75.01941,7
77.03718,47
88.9374,7
89.0366,113
89.93266,25
95.05903,6
101.03843,8
102.95358,34
103.05271,7
104.06424,7
105.03143,66
114.04431,14
115.05286,1000
115.09322,10
127.05413,9
130.0744,6
130.9585,14
143.04758,26
145.09749,8
169.03961,7
171.03915,9

Name: OLEIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 115
43.01727,60
45.03424,53
54.53699,22
57.03874,10
57.07014,489
57.0859,16
57.11224,6
57.29656,123
71.04838,404
71.08517,414
76.46182,15
81.06927,114
81.08893,16
83.08519,276
85.06472,207
85.08327,24
85.10004,130
89.06137,112
89.08629,10
90.97533,173
93.06441,22
95.05046,56
95.08377,280
95.27977,17
97.09997,339
97.13031,7
98.98266,374
99.0799,86
107.08351,191
107.10677,14
109.10151,190
111.11374,40
113.06032,180
113.09317,150
113.1331,7
119.08656,175
119.10762,23
121.10035,121
125.09603,25
125.63548,17
132.0715,44
135.1159,198
135.17723,8
135.48748,24
137.09814,29
139.10925,246
139.15177,30
139.21843,18
144.98873,120
149.13026,64
151.14953,250
151.17396,14
153.12784,150
153.1598,39
158.92715,48
163.15977,35
165.08796,230
168.89013,53
169.0539,148
169.11199,7
170.52027,31
171.03948,263
171.10902,5
171.20354,24
184.03647,93
186.92124,166
193.08247,70
198.09156,7
199.16534,51
205.33693,8
209.15044,43
211.10829,225
211.20456,240
211.23925,6
213.12338,135
213.40702,222
214.91666,221
216.00804,162
219.13504,32
219.80351,86
220.86105,50
226.07656,149
227.07536,51
227.10351,46
228.13499,165
228.21803,5
229.02276,60
234.10891,140
237.1551,138
239.75111,23
240.24097,42
241.06624,479
241.19157,106
241.86625,149
241.96295,144
242.04318,106
242.10806,17
243.01674,130
247.11586,98
247.13414,38
247.2404,375
251.03533,71
251.0899,113
251.12279,62
251.22291,18
251.54643,32
265.25452,144
266.24945,20
267.04326,7
278.96183,11
283.0766,1000
283.1129,266
283.18331,237
283.21666,139
283.26236,891

Name: OLEIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 139
43.05264,118
43.12064,71
55.0526,270
55.06779,11
55.25791,36
56.62489,17
57.03331,123
57.06921,52
60.07813,164
67.05305,445
69.03188,192
69.04244,98
69.06948,697
69.08618,51
70.07178,170
71.04855,174
71.08601,393
71.13148,8
72.21993,29
73.06408,46
75.12792,22
79.05246,146
81.06857,311
82.07068,155
83.08473,296
83.34954,43
84.95675,121
85.06322,145
85.10064,372
85.13237,21
85.41811,48
86.15123,78
88.95422,38
88.96266,22
89.05924,84
91.28299,23
93.06877,303
95.08537,49
95.11706,29
97.06425,88
97.10094,196
97.77872,5
98.98265,539
99.0815,348
99.27215,56
99.40523,27
107.08438,220
109.06346,114
109.09829,81
109.88404,15
111.07879,92
113.97658,66
121.09725,80
121.11992,11
123.11295,92
125.0949,243
127.49193,9
133.06509,80
133.33874,25
134.0968,104
135.11643,50
137.09464,11
138.8996,37
139.22253,11
140.9098,29
140.99565,54
141.06976,155
141.98768,82
149.13357,7
149.44556,18
152.06194,136
153.12459,62
153.13779,13
153.16294,184
157.0838,88
157.11396,11
159.08039,57
159.11551,111
159.13484,8
161.09498,107
163.14798,161
166.88194,174
167.13843,109
170.99923,27
171.03892,92
171.06593,5
173.00673,21
178.91125,110
182.88336,16
185.12731,72
185.15109,17
200.09507,52
201.06758,147
201.89595,73
207.05334,22
208.88977,61
208.92253,6
209.98887,27
210.12462,28
210.25056,32
210.34206,58
213.03448,121
214.88104,108
214.92123,109
217.27642,32
218.99082,134
219.10353,115
219.13509,41
219.98405,13
220.08736,14
222.8641,52
223.14529,84
226.05956,5
226.10254,85
227.064,27
241.06726,1000
241.11847,21
241.15203,89
241.18704,23
241.27076,28
241.30399,5
241.46512,30
241.53527,16
241.97932,36
242.28117,39
247.23894,112
251.99322,88
254.03797,128
255.04464,257
255.08574,52
264.35892,15
265.24666,16
266.11731,43
267.01491,22
268.04998,115
268.08922,70
283.07779,468
283.15023,19
283.21564,244

Name: OLEIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 105
41.03742,428
41.05562,20
43.0171,1000
43.05283,627
43.07702,37
45.03262,139
45.41356,46
53.03779,145
53.05899,8
55.05449,205
55.1262,44
55.17559,23
55.37674,18
56.0565,132
56.0797,18
56.0849,14
56.87152,323
56.89092,21
56.96312,316
57.06811,155
59.04825,109
60.00059,17
67.05438,523
67.08475,9
68.04761,114
69.0695,462
71.04911,140
71.07581,16
72.09744,8
72.50665,43
72.93672,92
73.04615,49
74.93812,48
79.05211,231
79.95609,20
81.06588,88
81.95068,44
83.04905,411
83.09594,8
84.95998,214
84.98122,18
87.07886,251
87.09585,31
94.07341,95
95.06218,156
95.0851,163
95.1272,9
95.19218,14
96.97301,69
98.98323,867
99.04261,229
105.01501,123
105.04186,8
107.08315,339
107.12328,14
109.9629,76
110.97404,234
110.9965,26
113.86698,67
116.92872,215
116.94256,87
119.08326,218
127.4396,312
127.4865,8
129.07068,84
131.08693,272
134.09692,259
134.93885,96
135.08004,31
135.40736,8
137.03768,45
137.09741,109
140.99669,63
141.87964,68
143.08238,32
145.03001,39
152.96132,162
156.88775,127
157.53695,34
166.86905,76
170.10468,89
172.03561,175
177.91082,64
182.88343,136
183.05863,116
183.11398,61
184.02836,140
184.98571,88
199.16501,6
199.5412,57
208.08485,112
213.03611,442
213.28529,70
213.9142,51
226.04478,33
241.06242,270
250.04431,108
250.34646,33
253.02609,259
254.03821,137
254.79027,65
255.04148,30
261.27734,58
265.06991,175
267.04774,56

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
51.01315,14
73.03463,15
73.05473,23
77.02747,27
84.94766,10
92.9172,11
93.00099,30
102.76789,5
103.04339,353
103.08165,5
103.46077,7
116.96405,5
117.04063,11
120.99784,11
131.01654,8
131.03742,1000
131.08067,17
131.15855,6
131.24285,5
132.03702,9
149.04534,19

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
44.98745,13
60.9748,15
62.99044,6
72.94973,12
72.9752,27
73.0356,29
74.99188,10
77.02815,285
79.04426,22
84.94867,6
91.9217,14
102.03508,9
102.50337,8
103.04293,1000
103.08115,21
103.15897,6
107.03618,12
116.95818,9
131.03724,176

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.01273,10
51.01334,269
51.03989,6
59.91901,8
60.97613,24
61.02917,16
76.01913,16
77.02801,1000
77.06108,20
77.13379,8
77.67221,6
91.04076,11
102.03526,19
103.04281,125
105.03178,10

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
121.06152,10
123.07548,7
157.09404,5
161.09088,7
163.10695,40
265.15262,6
283.16627,11
285.1805,7
297.17722,6
301.17901,11
325.17538,5
343.18527,19
361.19597,1000

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 156
43.05126,6
55.05076,15
69.02959,12
71.04343,5
71.59188,7
77.03248,22
79.04886,12
81.06589,25
83.04358,13
87.04052,6
91.04859,15
93.06463,44
95.0811,38
97.05872,39
105.0649,93
107.04213,17
107.08065,55
107.31498,6
109.06177,7
115.04562,9
115.07088,15
117.06327,19
119.04494,13
119.08053,51
121.05982,317
121.09578,54
123.07548,13
123.24764,6
131.0797,27
133.06061,8
133.09605,16
135.07494,104
135.11156,32
137.09105,32
139.0687,14
143.08221,21
145.09467,77
147.07573,85
148.08404,8
149.05711,18
149.08894,11
151.06734,5
151.1053,14
153.08659,15
155.07881,15
156.08826,9
157.09407,37
159.07434,14
159.08475,15
159.11166,14
160.50845,12
161.05267,5
161.08827,17
162.0975,10
163.07092,29
163.1063,1000
163.15528,33
163.22485,6
163.27156,5
165.33444,6
169.09197,16
171.07506,26
171.11187,8
173.09125,56
175.07066,11
175.10677,22
177.08725,16
181.09453,9
183.11358,21
185.09207,19
185.12244,9
187.1072,32
189.08881,42
189.11959,28
191.10318,13
195.1137,23
197.07748,5
197.12581,17
199.06901,13
199.1027,28
199.48469,6
201.08443,16
201.12015,18
203.1342,8
205.11334,8
207.11191,15
209.12606,7
211.10622,5
211.13971,16
213.12304,7
215.17223,8
217.07906,9
219.12546,7
220.11409,5
220.99633,6
221.11576,7
223.10598,21
223.14145,18
224.14818,6
225.12125,45
225.15768,8
227.17565,10
229.11782,23
231.1049,6
233.10992,8
234.09661,6
235.10265,9
236.14429,10
237.12196,25
237.15974,17
239.13864,34
239.17314,11
241.11665,19
241.15865,12
242.1582,8
243.07119,10
243.13265,26
243.16964,29
247.14293,16
249.15641,42
250.13344,7
253.15148,10
255.13351,48
255.16874,29
257.14801,19
257.18825,23
258.15622,20
261.15387,10
263.13436,18
265.15363,84
267.13362,8
267.17023,94
269.14283,26
271.16268,14
272.16849,6
273.13828,8
279.16788,63
283.1629,115
284.16988,30
285.18105,62
289.15518,33
295.16524,30
297.18097,28
299.15704,116
300.16766,27
301.1734,138
305.16355,11
307.16402,48
313.17403,51
315.19046,20
317.16904,16
325.17298,69
325.32252,5
343.18367,157
344.18633,10
361.19561,976

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 218
41.03459,78
43.01373,167
43.04922,18
51.01846,34
55.01368,212
55.0532,14
67.05052,88
69.02819,23
69.06579,73
71.04593,7
77.03388,138
79.05054,172
80.33455,11
81.02766,25
81.06528,246
81.09285,7
81.20588,8
81.46594,15
82.06892,23
83.04507,346
83.49506,9
89.70916,12
91.04969,142
91.5384,8
93.06524,431
93.11766,5
93.39617,10
95.04378,84
95.07962,40
96.08357,30
97.05971,300
99.64955,12
103.04815,30
103.82346,22
104.05742,17
105.06503,392
105.10083,7
105.26605,5
105.59419,5
106.07276,28
107.04293,90
107.08097,391
107.12088,10
107.27558,6
107.28633,8
107.67597,7
107.70795,5
109.05918,100
109.09797,31
109.27218,12
111.03974,24
111.0771,16
115.05039,29
116.05689,49
117.06426,190
119.04393,79
119.08032,275
121.05997,477
121.09561,164
121.11924,20
121.19628,6
123.0738,22
123.58734,7
128.05585,62
129.06343,155
130.07158,148
131.08031,192
132.08808,11
133.05924,75
133.09701,125
133.46945,5
135.07588,181
135.11214,125
141.06615,42
142.06186,19
143.08004,179
143.22382,6
145.05848,60
145.09701,153
145.24517,12
146.0654,12
147.02068,22
147.07596,207
147.11119,63
147.28597,5
147.73332,6
148.08472,239
148.76567,12
149.05398,11
149.09008,56
151.10627,34
153.06461,38
153.08595,14
154.07202,23
155.07842,30
155.23504,7
155.60669,6
156.09254,7
157.05832,39
157.09655,121
157.12234,6
159.07281,86
159.11109,32
159.42692,6
161.05054,18
161.0903,51
162.10122,10
163.10665,1000
163.17342,16
163.23132,5
163.28933,8
163.31569,8
163.40006,8
163.49548,5
163.9026,6
164.47678,7
166.0714,18
166.09559,18
167.08043,74
168.18605,11
169.09547,111
171.07615,94
171.11145,9
173.08882,83
173.12195,12
173.55143,5
175.07018,37
175.106,36
176.23508,7
177.08192,9
178.07133,29
179.082,49
180.08579,15
181.09475,98
181.12128,8
181.6084,8
182.10305,65
183.07681,43
183.11082,103
185.1281,60
186.13136,20
187.07089,21
187.10375,107
188.11328,15
189.08752,45
189.12063,44
191.07995,17
192.08988,12
194.10362,23
195.11095,42
197.08718,18
197.12681,22
198.09912,11
199.10526,12
199.14121,11
199.45593,5
199.82441,6
200.10993,24
202.12879,8
203.32112,5
205.1187,8
206.10622,14
207.11352,109
209.12875,11
209.59696,6
210.13574,17
211.07681,12
211.10707,18
211.14004,75
212.11397,12
213.15631,15
217.09028,14
219.10893,22
221.12556,59
222.10834,11
222.13155,35
222.27237,10
224.11345,34
225.11809,20
225.16029,34
226.12481,8
227.09785,16
227.13664,41
228.14565,15
231.1108,33
234.09991,8
234.95077,13
235.11035,16
235.14774,7
236.11494,5
237.12263,17
239.14274,29
239.17869,27
240.1504,8
241.15173,25
242.12014,16
243.13363,78
245.14769,6
247.71575,8
250.12734,11
256.13261,15
256.17514,42
256.52908,16
258.15398,128
258.61573,7
265.14661,5
266.16086,6
267.16476,12
268.13617,6
269.14776,82
272.16918,19
281.14994,15
284.1413,9
284.16882,103
285.14391,31
285.17873,10
299.16445,28
343.18563,15

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
43.01783,51
46.02867,130
70.02915,162
74.0242,1000
88.0399,467
116.03436,57
134.04528,34

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
37.02819,8
43.01792,267
44.04911,7
46.0287,302
70.02914,359
74.02415,1000
88.03978,137

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
42.03374,58
43.01788,1000
43.04236,31
44.04966,67
44.99692,118
46.02868,459
46.05446,7
46.06493,6
53.00161,8
55.01763,6
55.93439,21
60.9869,6
61.02772,6
64.92741,14
64.97729,6
67.93406,6
70.02904,86
72.93684,6
74.02431,116
74.93292,6

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
43.02609,7
44.03524,11
59.98876,1000
60.01802,24
60.03825,8
69.98493,9
77.01512,245

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
43.02735,35
44.03546,39
59.9887,1000
60.0179,26
69.98417,6
77.01457,21

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
43.02737,339
43.0531,8
43.96827,30
44.03502,83
59.98885,1000
60.01769,20
60.21193,6

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.02844,43
44.04881,561
44.07477,23
67.93373,7
86.07086,19
87.05466,66
87.07529,8
90.05451,1000
90.09079,41
114.06608,42
115.0498,26
132.07636,652

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
42.0325,5
43.02881,217
44.04902,1000
44.07477,39
58.05175,14
72.05562,21
87.05428,34
87.07794,15
90.05486,131
115.04819,6
132.07617,14

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
42.03297,32
43.02854,231
43.07024,6
44.0133,17
44.03618,49
44.04876,1000
44.07473,36
44.39605,5
56.03568,11
57.04431,35
59.01177,10
69.04605,9
72.05513,29

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
55.02865,8
82.04077,17
92.02232,10
94.03995,25
95.93616,7
110.0348,49
116.49747,11
119.03533,76
136.9761,6
137.0457,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
55.02899,92
67.02806,75
82.03931,163
83.02256,10
92.02399,57
93.00656,13
94.03996,307
94.20107,6
109.04994,18
109.62087,6
110.03475,643
110.09039,12
110.36791,6
119.03472,740
119.07616,16
119.10558,5
120.01784,16
137.04577,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
38.00038,15
40.01985,11
43.0271,19
45.04454,7
53.0137,46
54.02012,22
55.02875,1000
55.05679,25
55.17803,13
55.5866,9
55.66716,10
65.01303,170
65.26516,11
65.31819,6
66.01956,13
67.02875,243
67.54416,10
77.01043,10
77.21436,7
82.03947,249
82.07305,11
83.02305,19
83.03389,6
92.0236,153
93.00826,30
94.03922,20
110.03427,40
119.03473,35
120.01749,18
137.0456,37

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
93.0702,9
103.05553,33
107.04933,14
120.08226,1000
120.12434,40
120.14025,41
131.05143,28
149.06021,7
166.08753,24

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
42.03405,6
54.03497,5
77.03925,16
79.05584,34
91.05596,36
93.07117,19
99.13954,6
103.05598,235
103.09428,7
107.05046,28
120.08214,1000
120.14018,40

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
42.0345,30
51.02408,48
65.04026,30
72.93821,7
77.03979,1000
77.07308,38
77.09654,10
77.58639,6
79.05596,70
91.05598,157
93.07037,15
102.04858,20
103.05588,457
103.09527,12
105.05404,9
118.06647,28
119.07346,6
120.08287,41

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
93.0702,9
103.05553,33
107.04933,14
120.08226,1000
120.12434,40
120.14025,41
131.05143,28
149.06021,7
166.08753,24

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
42.03405,6
54.03497,5
77.03925,16
79.05584,34
91.05596,36
93.07117,19
99.13954,6
103.05598,235
103.09428,7
107.05046,28
120.08214,1000
120.14018,40

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
42.0345,30
51.02408,48
65.04026,30
72.93821,7
77.03979,1000
77.07308,38
77.09654,10
77.58639,6
79.05596,70
91.05598,157
93.07037,15
102.04858,20
103.05588,457
103.09527,12
105.05404,9
118.06647,28
119.07346,6
120.08287,41

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 198.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
93.03408,27
106.06344,85
106.13615,6
107.04816,139
109.02578,46
111.04124,62
115.95756,34
125.06047,48
134.05917,20
135.0439,111
135.47627,6
135.71094,8
139.03902,505
139.08373,7
139.53856,5
152.07085,1000
152.13653,22
152.15268,15
152.18052,11
152.23389,9
152.2952,6
152.33412,23
152.78075,6
153.05495,53
157.02181,15
157.07512,23
163.03856,84
181.04937,223
181.23779,9
181.31733,6
181.64065,9
198.0756,143

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 198.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
44.04743,52
65.03766,26
77.03757,144
77.05588,13
91.05129,19
93.03346,395
93.05176,25
93.07131,15
106.0635,233
106.17836,8
107.04874,601
107.21514,14
109.02736,96
109.05051,8
111.04408,264
111.10294,11
119.04856,217
119.10046,5
134.05921,97
134.43884,10
135.04432,725
139.03825,585
139.98783,12
152.06994,1000
152.11976,14
152.28733,8
157.02004,15
163.04038,21
181.04794,71

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 198.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
43.04082,38
55.01733,138
55.03148,12
60.98687,174
62.01408,85
63.02189,35
65.03822,890
65.0801,10
65.24238,10
65.29292,41
65.58244,12
71.00764,101
77.03822,599
77.07391,12
77.28443,26
78.0471,57
78.05836,18
79.05428,1000
79.08812,17
79.19013,20
81.0326,235
89.03928,316
89.07904,13
90.049,38
91.05125,118
93.03304,391
93.5513,18
104.04766,44
105.03165,144
105.04277,78
105.06343,6
106.06432,98
106.1427,21
107.04931,797
107.09078,10
107.10706,10
107.6798,21
109.02516,75
116.15123,68
117.0339,108
123.04487,107
134.05749,254
134.88239,12
135.04425,182

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
135.03122,5
152.05762,1000
284.09963,9

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
57.03407,5
110.03576,6
135.03087,25
152.05755,1000

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
43.01807,12
43.02929,20
45.03408,15
55.01841,24
55.02947,23
57.03433,31
61.02923,11
69.03418,15
71.01345,12
73.02908,10
80.02553,10
82.04051,18
85.02908,9
93.00931,5
107.03622,21
109.0519,36
110.03578,340
134.04696,38
135.03114,1000
152.05788,875
153.04158,11

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
81.03409,70
112.05119,1000

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
81.03366,102
95.02378,10
112.05125,1000

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
40.01698,6
42.03311,12
53.03896,30
67.02965,12
69.04526,38
81.03386,160
94.04042,50
95.02439,114
112.05135,1000

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
30.03347,6
55.05454,129
56.94234,5
57.05729,33
72.08071,1000
72.11312,41
72.12556,39
72.15944,6
118.08502,8

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02289,17
45.03782,13
55.05442,1000
55.08288,34
55.45749,6
56.04939,35
57.05716,110
57.78175,5
59.04881,30
72.08099,736
72.11278,18

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
39.02289,222
39.04669,8
41.03872,253
42.03351,411
42.05913,7
44.04929,54
44.99723,70
45.03328,172
45.12652,6
53.03852,270
53.18823,15
55.05456,961
55.08292,28
55.26616,21
55.28945,24
55.44972,10
56.04975,680
56.07765,10
56.62281,13
57.05765,1000
57.08649,20
57.22956,13
57.34714,10
58.04089,15
59.04897,169
69.03425,21
72.08135,92

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
30.03347,6
55.05454,129
56.94234,5
57.05729,33
72.08071,1000
72.11312,41
72.12556,39
72.15944,6
118.08502,8

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02289,17
45.03782,13
55.05442,1000
55.08288,34
55.45749,6
56.04939,35
57.05716,110
57.78175,5
59.04881,30
72.08099,736
72.11278,18

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
39.02289,222
39.04669,8
41.03872,253
42.03351,411
42.05913,7
44.04929,54
44.99723,70
45.03328,172
45.12652,6
53.03852,270
53.18823,15
55.05456,961
55.08292,28
55.26616,21
55.28945,24
55.44972,10
56.04975,680
56.07765,10
56.62281,13
57.05765,1000
57.08649,20
57.22956,13
57.34714,10
58.04089,15
59.04897,169
69.03425,21
72.08135,92

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
44.05991,59
46.03881,7
56.06078,297
56.08896,7
74.0359,41
74.07267,1000
84.05654,24
102.06841,42

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
37.038,5
44.05991,352
44.08529,9
44.09487,6
46.03977,26
56.02277,5
56.06089,1000
56.089,30
74.03589,45
74.07261,245
78.99744,6
84.05669,7

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.05182,44
44.05962,399
44.08426,6
55.09413,6
55.97447,6
56.06084,1000
56.08929,18
56.16452,6
56.8802,7
58.07675,17
60.98472,11
74.03586,8

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
43.02707,26
44.05939,118
45.05531,19
46.0389,61
70.04051,76
74.03632,1000
74.06929,26
74.08186,24
74.18889,5
87.06833,434
88.05199,77
88.99416,11
89.00386,5
98.0363,26
105.00794,25
116.04885,73

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
43.02695,29
44.05987,164
44.14605,8
45.05533,8
46.03886,157
53.0125,19
60.05734,16
60.99886,20
70.04085,161
74.00927,12
74.03645,1000
74.06933,41
74.10772,6
74.14122,6
74.30874,8
87.06725,16
88.05308,8

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
31.82785,27
42.04462,345
43.02831,1000
44.02343,36
44.06004,534
45.05497,258
46.03891,301
53.01302,229
60.99876,182
61.02164,120
74.03583,511
74.06931,29

Name: PYRIDOXINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
77.03785,7
106.06495,5
124.07597,16
134.06021,197
134.10497,7
152.07071,1000
170.0814,179

Name: PYRIDOXINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
77.03898,21
79.05462,36
81.05792,20
82.06506,8
94.0653,7
96.08115,35
106.06559,50
109.05003,7
123.06765,19
124.07623,102
134.06059,1000
137.04963,8
150.05577,6
152.07056,356
152.11809,12
170.0824,5

Name: PYRIDOXINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
39.02287,39
40.03117,6
41.03899,17
42.03362,41
44.04917,8
51.02248,74
53.00174,10
53.03868,65
54.03374,36
55.01846,6
56.04937,20
65.03846,173
66.04633,61
67.04274,58
67.0545,42
68.01158,5
68.04834,12
69.07062,13
77.0387,1000
77.07183,34
78.03376,49
78.04475,23
79.05462,277
80.04987,424
80.09703,5
81.03269,15
81.05785,181
82.06554,26
91.04252,29
92.04889,7
93.0575,27
94.0653,100
95.04763,13
95.0739,29
96.08117,37
105.0568,6
106.06548,240
106.10471,6
106.36567,5
107.07245,61
108.04447,43
109.05128,8
122.06031,27
123.06827,28
124.07601,40
134.06065,315
134.10518,10
135.03249,10
137.04868,13

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
74.0071,6
91.0449,55
94.05551,9
95.03902,27
99.92625,7
103.04414,10
119.03972,157
121.05442,15
123.03493,342
123.07696,7
136.06638,1000
136.11048,29
136.30821,5
140.98912,6
147.03425,154
165.02551,5
165.04468,459
165.11175,8
182.07186,37

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
51.01437,20
65.03016,14
77.02984,69
81.06054,6
91.04538,968
91.08188,22
93.06052,22
94.05448,8
95.04025,369
95.07707,8
96.96247,10
99.92707,28
103.04535,66
107.03912,60
109.05629,33
109.38671,6
118.05602,37
119.0398,1000
119.08111,21
119.13047,6
121.0549,33
123.03484,863
123.0928,12
136.06624,990
136.11075,17
136.4495,8
137.04931,13
147.03413,112
147.56376,6
165.04284,42

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
41.03147,18
42.02575,9
43.00965,8
51.01514,46
53.03107,6
55.0095,5
55.93806,6
65.03067,282
67.0455,29
74.00693,6
76.02916,7
77.03004,543
77.07725,9
79.04565,25
91.04575,1000
91.08208,29
94.03162,18
95.0405,195
101.02763,8
103.04466,13
105.03145,11
106.05431,6
107.03982,131
117.0492,17
118.05647,5
119.03897,49
120.0372,5
123.03388,24

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
97.0277,79
123.0555,1000
123.09782,26
123.13461,6
123.32637,10
123.5877,6
124.05943,6
294.79958,9
335.06034,21

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.03856,21
69.03358,16
96.04393,13
97.02783,329
97.29176,11
97.68393,8
123.05552,1000
123.09754,28
123.25957,5
123.30775,12
138.12228,20
169.95295,7
220.88213,18

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03842,106
55.0183,38
59.04832,29
69.03229,7
78.03282,22
80.04911,122
97.02852,434
97.20601,7
97.47788,5
97.94053,6
123.05549,1000
123.09766,22
123.13006,10
123.33769,7
123.52998,12
123.6072,11
234.88293,20

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
120.0541,10
176.06641,8
267.10845,7
295.10471,1000
295.16967,23
295.19444,18
295.29738,8
295.31081,5
295.4088,5
296.10464,20
313.11361,6
328.83704,7
442.15155,6

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
30.74491,13
81.05515,5
120.05364,57
133.0593,6
176.06709,48
295.10454,1000
295.17106,28
295.19485,20
295.21395,6
295.31908,6
295.74565,6
296.10722,17

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
65.04585,25
69.0143,7
79.03793,15
81.05056,9
92.08909,21
97.04733,7
102.38336,16
106.04776,58
108.06383,63
120.0543,773
120.09596,15
120.13748,7
120.24398,13
120.47665,8
121.04958,12
134.04219,17
148.06895,15
149.05239,6
155.06788,5
168.06864,10
176.06657,1000
176.1161,21
176.18508,6
176.21898,8
176.25906,7
176.36485,8
176.46971,5
176.67897,9
250.08204,44
261.84258,7
278.1736,14
295.05295,6
295.10428,560
296.12267,11
314.92882,17

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
43.05429,30
44.05037,64
86.09759,1000
132.10328,12

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
30.03408,11
41.03904,85
43.05485,671
43.08039,23
44.05003,1000
44.08492,31
44.11185,5
55.0532,7
69.0706,58
73.02881,12
86.09746,455
86.13296,14
104.01074,6

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02361,111
41.03929,598
41.06348,20
41.27081,9
43.05474,950
43.0803,28
43.11468,5
43.11945,10
43.27329,11
44.0505,1000
44.07608,36
44.10416,8
44.12903,6
55.01767,42
55.05544,40
55.93532,10

Name: HOMOCYSTEINE
Precursor_mz: 136.0426755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
44.04925,53
46.99428,5
56.05,270
56.07214,10
73.01019,69
74.02292,28
90.03775,1000
90.07416,18
90.08881,19
90.17757,6
90.46568,8
90.51528,5
107.94781,8
136.04445,34

Name: HOMOCYSTEINE
Precursor_mz: 136.0426755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
44.04971,154
44.11107,10
46.99471,380
47.02048,8
47.07526,9
56.04985,1000
56.07803,28
56.09603,7
56.19234,7
56.36438,10
56.56021,10
56.70141,7
71.95214,39
72.55178,9
73.01129,114
90.01869,7
90.03733,168
107.04963,14

Name: HOMOCYSTEINE
Precursor_mz: 136.0426755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
44.04966,163
44.9794,51
46.99518,1000
47.02283,9
47.46038,46
56.0497,937
56.07779,26
56.29659,26

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
55.01834,59
55.05428,13
56.04977,76
70.0652,46
98.06064,1000
99.04487,18
116.07113,535
144.06623,427
162.07649,136

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.05493,5
44.04975,12
55.01819,511
55.05481,66
56.04987,332
69.03434,5
70.06549,261
71.04958,16
73.02867,14
98.06058,1000
99.04407,13
116.07096,78
144.06628,17
162.05585,7

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03874,15
42.03339,6
43.01732,6
43.04234,8
43.05435,25
44.04953,11
53.03853,9
54.03382,25
55.01817,1000
55.05538,49
56.04994,687
57.03336,6
68.05006,10
70.06533,142
73.02897,13
89.03924,8
98.06033,16

Name: NORADRENALINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
SMILES: C1=CC(=C(C=C1C(CN)O)O)O
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
43.01794,57
51.02198,66
53.9391,70
55.05255,37
56.04756,153
60.04396,84
61.02805,134
69.95053,18
71.5046,8
71.98775,160
72.93745,39
79.05482,43
84.95873,79
86.0175,58
88.02247,105
94.9744,65
94.98855,126
95.05013,21
96.94537,12
97.94467,111
97.96524,23
98.05792,39
98.29565,10
98.60594,41
98.973,90
98.99624,10
100.9313,30
104.98245,217
106.0639,51
107.04972,391
107.10698,7
109.97064,55
113.06067,53
114.94684,108
116.97664,93
124.99974,87
127.02205,59
128.48415,9
128.98717,65
133.36198,18
134.06215,207
134.11744,29
134.31097,11
135.04445,199
135.31929,20
135.3395,8
140.06928,25
151.64943,29
152.03048,61
152.07173,1000
152.13763,7
152.19764,27
154.04308,42
155.25573,7
168.02283,41
169.90466,43

Name: NORADRENALINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
SMILES: C1=CC(=C(C=C1C(CN)O)O)O
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
41.03875,375
42.1117,75
44.99145,104
52.94891,166
55.01935,64
56.04963,821
56.20545,21
56.96675,73
61.02765,130
61.04378,9
62.00619,72
63.99419,194
77.03847,504
77.06849,9
78.4073,49
79.05392,330
85.94575,120
88.02239,395
88.04959,27
88.98214,74
93.97255,41
94.96553,156
96.93958,56
96.97298,226
97.06292,131
97.10729,24
98.26067,27
98.45777,117
98.97291,43
102.63143,17
106.06546,261
107.04925,1000
107.08875,32
107.10498,10
107.29582,42
107.64774,40
107.80642,47
112.01006,68
115.20249,41
127.02255,21
129.86614,83
134.0603,397
135.04082,341
135.06481,108
135.76193,64
136.93228,151
140.0142,397
140.0775,18
142.99787,132
152.07244,202
157.98364,308
160.93154,19
168.03009,35

Name: NORADRENALINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
SMILES: C1=CC(=C(C=C1C(CN)O)O)O
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
41.03859,211
41.05197,17
51.02211,330
51.04411,17
52.94833,156
53.03909,404
53.9385,145
55.05286,348
55.08567,8
55.93487,231
56.04946,315
56.07812,13
56.12556,17
56.96442,428
57.00541,11
58.01774,144
58.99424,447
59.03585,20
62.94717,56
70.71676,91
70.99528,114
71.93096,83
72.93741,213
73.01162,161
76.96218,96
77.03818,1000
77.07154,38
77.33493,67
79.05506,237
82.06433,200
89.03778,158
98.01678,340
98.03745,50
101.00466,138
104.04917,407
104.1024,14
107.04942,83
107.51799,20
118.92095,515
118.96291,19
137.90316,389
137.94927,10

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
42.04223,21
69.05451,63
93.02358,5
94.05126,5
96.06686,25
108.06835,64
111.96393,8
120.06844,37
124.06289,1000
124.10567,11
124.26201,10
124.32037,16
124.39307,5
124.48281,14
137.09523,12
139.97745,17
140.06709,9
148.92789,19
149.06823,26
150.97822,9

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
42.04252,112
55.03797,10
56.05934,21
69.05524,186
72.99578,11
77.02773,8
83.03333,21
94.05187,11
96.06774,222
106.05169,6
109.03734,11
109.0772,8
110.08121,8
111.02358,11
122.07214,6
124.06338,1000
124.12247,24
124.22032,6
124.29982,9
124.3552,6
124.40467,7
125.9689,8
131.00342,8
133.01787,11
137.094,30
149.05818,8
163.07707,35

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
41.03404,17
42.04246,1000
42.06679,23
42.08431,10
42.16054,18
42.18126,7
42.204,15
42.25625,14
54.0306,44
54.04324,28
54.95612,37
55.03668,13
55.40522,8
66.03183,18
67.0391,29
67.1017,12
67.44268,6
68.04702,33
68.16756,10
69.05503,875
69.08796,14
69.26227,7
69.29388,5
69.40963,11
70.01042,7
78.97684,29
79.03895,59
79.0563,10
81.05574,100
81.07405,5
81.18672,8
82.02793,16
82.06258,10
83.03476,8
93.44692,12
94.05204,38
96.06768,139
96.08737,8
96.24411,7
96.91339,8
105.00645,20
109.03908,90
110.08162,35
121.06345,74
121.22851,13
122.6049,7
124.06357,136

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
55.05262,15
56.0485,5
67.05364,15
82.06394,148
82.2019,6
84.08078,42
100.07424,7
112.07452,6
128.05028,8
128.07019,1000
128.11276,29
145.09582,17
155.08138,16
173.09248,29
174.07512,39
191.10343,184

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
42.03228,17
55.05307,73
55.20197,5
56.04887,74
82.04503,27
82.06441,921
82.1003,20
82.12452,9
82.15168,7
82.18996,6
83.0489,28
84.08008,268
84.11467,7
84.48333,7
100.07342,33
100.26455,12
110.05838,51
116.05232,7
128.07018,1000
128.11254,25
128.14577,8
128.17563,5
128.33178,6
138.0526,13
175.07606,27

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
41.03726,49
54.03261,16
55.02424,20
55.05344,1000
55.08468,34
55.1828,12
55.33534,6
56.04901,588
56.07676,22
56.09865,9
56.35047,6
57.0334,27
65.03739,20
67.04266,31
68.04863,22
74.02172,14
80.04854,34
82.06414,351
82.09869,5
82.36198,5
84.08069,87
102.05112,21

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
42.03344,7
110.07075,11
138.06742,204
138.11103,5
195.08866,1000

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
42.03395,106
53.01381,5
56.0497,14
69.04497,76
83.06049,51
108.05566,6
109.03992,16
110.07176,203
122.07086,5
123.04407,22
138.06666,1000
138.11093,37
138.14118,11
138.15719,7
139.07009,6
195.08864,248

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
42.03397,1000
42.06865,26
42.18409,7
42.40542,8
42.41233,6
44.05121,31
53.01408,13
53.998,28
54.02122,34
54.03414,95
55.04192,39
56.0503,207
57.04513,23
67.02995,27
68.01317,14
68.03735,59
68.09162,7
69.02111,18
69.04505,212
69.20861,7
81.04498,98
82.01612,9
82.02935,15
82.05256,41
83.06053,367
95.04722,13
97.03926,35
106.04059,9
108.05644,26
108.90633,11
109.0409,57
110.07239,94
121.04064,14
123.02148,19
123.04413,298
123.08432,7
138.06707,134
148.03537,6

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
67.0298,7
73.02774,15
95.02147,5
112.05101,1000
112.0907,25
112.11674,9
112.22104,6
113.0457,7
117.05319,24
183.9617,5

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
43.053,7
67.02944,8
68.01118,5
69.04472,15
71.04814,6
72.93776,13
73.02756,26
81.03406,9
95.02325,34
99.04226,12
112.05097,1000
112.09076,25
117.056,34

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
40.01836,32
41.03833,59
42.03321,53
43.02966,5
43.05461,59
45.03343,161
51.99703,19
52.01793,56
52.06674,9
53.03886,24
57.0333,31
58.06544,31
67.02743,17
67.69304,8
68.01309,133
69.0166,9
69.04464,186
69.07522,9
71.04746,16
72.93699,13
73.03031,10
94.04009,254
94.06774,14
95.02384,551
95.06097,7
95.15431,8
95.25319,6
95.50374,5
112.05093,1000
112.09098,18

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 260.052979
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
53.03795,8
68.04961,13
72.04371,47
80.04692,7
81.03233,12
84.04334,90
96.04426,6
98.05978,77
98.98274,30
108.04424,107
109.0276,58
114.05239,9
116.06857,8
126.05412,1000
126.09625,17
126.11472,18
126.12585,6
127.05694,8
144.06511,205
162.07341,5
171.00557,15
178.0248,7
188.99213,10
206.02106,309
218.9338,8
224.03108,99
242.0395,30
260.05516,9

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 260.052979
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
41.03782,51
43.0173,28
43.05225,12
44.04862,52
45.03217,21
53.03838,15
54.0334,8
55.01562,14
55.05382,5
56.04855,40
57.03334,20
57.05776,20
58.02746,25
60.04257,7
65.03729,41
68.04786,30
69.0321,25
70.04229,9
70.06425,28
72.0433,89
80.04916,127
81.03288,122
81.2908,7
82.0279,21
84.04356,366
84.08066,7
84.12017,5
85.02747,29
85.05149,17
86.05816,12
96.04337,35
97.02747,7
97.04964,14
98.05967,371
98.09798,6
98.12158,6
98.98402,121
99.38287,6
100.03428,6
108.04366,491
108.08359,9
109.0281,154
114.05304,17
116.06935,12
126.03282,5
126.05435,1000
126.09681,14
126.26614,6
140.99561,35
144.0651,119
152.99107,14
188.00782,6
188.99158,33
206.02255,44
224.03001,20

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 260.052979
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 88
41.03793,179
42.03257,118
43.01684,464
43.04265,6
43.05292,32
43.38987,11
44.01266,133
44.04861,98
44.19701,18
44.61592,5
45.03274,32
53.00043,27
53.03799,827
53.07636,9
53.10674,6
53.35091,9
54.04779,11
55.01676,121
55.0412,83
55.05351,279
55.27222,19
55.34296,5
55.70285,9
55.93367,24
56.04863,437
56.07691,9
56.21231,8
57.03213,25
57.19377,11
58.0287,67
58.0638,53
58.79579,15
60.04355,301
60.98589,18
61.02715,131
61.15425,9
65.03759,58
67.04223,57
68.04776,26
69.03242,232
69.0568,26
70.02782,21
70.06403,507
72.04371,305
72.07761,9
78.03328,21
79.04175,34
80.02485,12
80.04897,771
80.08284,15
80.24453,10
80.84139,8
80.97239,139
81.03269,291
82.02857,14
82.34357,7
83.03497,61
83.95138,9
84.04387,520
84.07817,12
84.26201,10
84.49531,16
84.95905,9
85.02732,198
85.35656,5
87.02816,34
95.72778,6
96.04213,28
97.02741,78
97.05186,78
98.05927,523
98.09829,7
98.42551,11
98.57725,7
98.98318,1000
99.04012,14
99.50075,8
100.03848,22
100.10474,10
108.04385,318
108.08329,6
109.02894,167
109.10077,8
122.98206,43
126.0527,59
136.01455,34
140.99513,63
178.02265,7

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 119
32.01872,6
34.99284,12
44.97829,23
45.03345,18
48.00225,8
51.9784,12
53.47191,54
53.90605,7
55.05275,8
58.98793,86
59.48749,46
59.98555,109
60.00096,13
60.4857,23
60.95676,30
60.98422,220
61.01021,304
61.03872,138
61.2418,7
61.48249,6
62.01696,20
62.12879,9
62.98963,20
63.0141,28
63.99696,44
65.03841,18
67.47343,19
68.4946,21
69.98964,122
71.55775,6
73.02653,12
76.93101,12
76.99736,15
77.94084,9
78.01129,71
78.99628,48
79.02093,1000
79.05443,13
79.12266,5
79.21974,5
80.02473,16
81.07847,6
83.97044,7
90.00671,33
90.45323,21
90.48252,144
90.94693,10
90.98018,125
91.0,47
91.48034,301
91.51599,5
91.5858,7
91.63573,7
91.98348,104
92.00695,24
92.08195,9
92.47926,725
92.51613,21
92.53933,6
92.62984,8
92.65001,8
92.67015,6
92.68312,5
92.74671,5
92.98093,44
96.02107,7
97.99412,49
98.02087,8
98.49518,45
98.9928,113
99.4939,156
99.50879,37
99.89044,6
99.99122,534
100.00412,473
100.04279,13
100.10669,5
100.16043,6
100.4906,45
100.54729,9
100.68669,7
100.98756,40
101.01198,35
101.48473,271
101.52172,12
101.92286,8
101.98704,35
104.95716,28
105.96806,11
107.0056,13
107.99852,11
108.99461,74
109.00915,138
109.05072,5
109.29765,5
109.5111,30
109.66844,7
110.48871,27
114.98409,22
115.0003,33
116.90969,49
118.90632,17
119.9145,7
120.90477,18
120.98949,26
121.03014,40
122.49453,35
122.97839,6
123.00358,12
123.97563,66
124.00568,35
131.49895,36
134.91915,14
135.92189,7
135.9462,6
136.94907,17
137.91833,25
138.99943,236
139.048,25

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 100
43.98296,19
44.97917,13
44.99202,7
45.03265,16
45.98603,23
46.99522,42
51.47485,49
51.97447,27
52.47352,20
53.47256,39
56.94321,9
56.96366,49
57.93555,29
58.93118,6
58.98743,312
59.02965,6
59.48928,94
59.92908,23
59.96055,12
59.98582,236
60.01785,6
60.48658,85
60.95768,24
60.9843,1000
61.01061,198
61.039,128
61.0705,8
61.10048,6
61.11407,5
61.48655,26
61.53313,6
62.01753,121
62.47686,7
62.92861,7
62.99002,66
63.02084,8
63.99719,180
64.36984,9
64.53172,9
64.64342,7
64.98528,23
64.9958,10
65.03899,17
66.47588,23
67.99285,160
68.4935,58
68.99146,49
69.98931,226
72.93733,31
73.49197,23
74.48877,45
74.98731,15
76.93155,36
78.01283,34
78.36895,6
78.99755,11
79.02092,472
79.14917,5
79.31783,8
79.33886,10
80.02272,21
80.94433,19
82.49314,24
82.98516,21
82.99208,19
83.47201,12
83.49267,26
84.96679,36
85.02803,16
87.95522,9
89.484,16
90.94546,20
90.97872,133
91.00058,46
91.48042,34
91.50002,15
91.98776,32
92.47899,122
92.49322,113
92.98787,21
93.04218,10
95.04956,11
98.97508,43
100.00598,84
100.48517,41
100.5054,19
100.98015,27
101.50098,12
101.99884,19
104.95799,25
105.96477,39
106.52191,6
106.94526,23
118.90461,6
120.99091,63
122.96774,56
123.97496,10
138.91804,9
138.99953,48
139.04931,7

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 121
35.98006,30
39.02295,61
39.96125,15
43.95472,189
43.98273,38
44.01204,45
44.29839,12
44.96128,57
44.97905,119
44.98963,38
45.98543,38
46.44532,6
46.74655,5
46.9754,16
46.99461,293
48.99163,20
50.03339,13
50.97224,250
50.99903,6
51.47572,300
51.93882,8
51.96933,175
52.09671,9
52.11677,10
52.47317,363
52.50102,11
52.96898,497
53.0068,6
53.03854,33
53.08322,9
53.47223,1000
53.48774,115
53.50997,9
53.51829,7
53.57422,5
53.59579,16
53.72184,6
53.94122,6
53.97456,44
54.32133,11
55.93514,30
55.95763,27
56.94201,26
56.96499,73
57.93318,46
58.93384,43
58.98757,52
59.9283,34
59.94964,122
59.95907,46
59.98499,82
60.14824,12
60.95724,211
60.98583,552
61.01013,149
61.03832,38
61.26356,15
61.48055,130
61.97691,26
62.01704,156
62.47779,139
62.98943,390
63.02195,23
63.03253,10
63.07449,7
63.08829,7
63.14993,7
63.16283,6
63.29269,15
63.35629,7
63.53896,6
63.99765,443
64.0136,75
64.13636,12
64.97358,29
64.98518,147
65.03792,17
65.47797,116
65.52052,5
65.5433,8
65.99294,8
66.03393,35
66.05057,6
66.47437,34
66.97607,71
67.01755,5
67.47609,242
67.99166,71
68.00855,7
70.95616,6
71.92734,28
72.93663,73
73.93723,18
74.97163,6
75.0258,7
75.93511,30
76.93423,21
76.96286,72
77.03894,29
77.26038,6
78.01292,85
78.03197,7
78.99735,60
79.02065,79
80.00932,18
80.96318,47
83.47996,40
87.95567,35
88.96374,14
88.99383,14
89.92335,46
90.97898,60
91.91996,40
92.38229,6
93.28959,6
102.9995,11
104.97157,10
105.9658,38
107.94584,30
120.91797,25
122.9553,27

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
55.01473,11
57.06602,18
71.72686,7
85.09442,17
109.09482,15
125.12995,9
126.01416,36
149.12611,31
177.09842,27
207.11431,18
207.20414,21
213.35607,7
222.07375,13
225.1063,86
229.20675,6
248.26813,6
253.20909,9
263.19201,12
263.23672,10
276.11533,5
302.13115,31
304.1499,8
311.67392,8
322.23243,6
323.22654,17
340.76296,18
341.2802,57
356.17799,18
370.20493,6
371.29034,8
375.86959,28
395.2003,86
396.45564,6
397.25559,6
402.17192,16
403.30714,13
407.93699,13
410.1176,17
443.26499,78
449.30828,22
458.67265,25
466.14417,6
466.25671,7
466.29368,1000
466.42422,10
466.45753,7
466.50147,6
466.6388,9
466.75209,7
466.81993,6
467.08777,6
467.21565,10
467.31166,21
467.35178,98
467.40122,17
467.46873,11
471.16682,9
484.16145,12
484.22223,8
484.27105,13
484.3098,39

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 123
43.0495,6
57.06464,32
71.08047,45
81.06314,29
85.09599,63
86.09073,53
89.05427,48
93.06411,56
95.07962,58
97.05835,48
99.0414,73
101.05782,21
113.05273,17
123.10645,39
126.01681,461
126.05941,8
126.41528,9
126.56379,9
133.08066,113
137.12712,54
147.10886,9
149.12768,81
149.72475,8
159.111,23
161.12399,9
163.143,102
165.11912,25
169.08175,32
174.14235,54
174.17109,5
175.1421,40
177.10518,54
177.1221,37
185.1314,8
187.07217,19
187.14192,73
191.13628,49
191.17584,11
194.04484,15
206.07826,22
208.05525,22
208.43115,14
209.11391,18
212.05379,22
213.15414,10
217.18887,29
223.29834,32
225.02955,16
225.10694,147
225.14356,41
225.37019,8
229.18688,23
229.21209,50
233.14804,13
235.19522,11
249.10177,19
259.20649,35
261.18226,36
262.1057,31
267.204,24
267.26101,35
277.20753,10
281.23735,25
283.17405,17
290.34194,9
295.09796,31
296.23954,23
300.12131,15
300.14026,14
300.88026,8
302.13584,59
304.15293,7
305.04744,9
316.15003,58
323.22026,35
323.27255,129
323.34402,5
323.51437,7
323.97616,15
325.12672,13
327.19506,16
331.17477,18
332.17639,45
340.5507,14
341.27948,274
341.39953,11
341.46842,12
341.54531,11
341.90555,7
342.17066,51
342.27166,30
350.21117,5
350.93826,6
355.17841,34
370.16481,14
370.20304,23
371.16111,9
372.21344,36
379.14918,46
382.20801,15
384.21143,50
395.15669,16
395.20521,17
397.25483,20
398.85924,20
398.887,6
399.20619,9
405.34624,15
407.84247,14
411.13183,51
416.26781,28
433.32806,8
443.11974,30
443.25783,11
449.35664,29
449.40721,16
466.29408,1000
466.4068,9
467.28773,25
467.94645,6
484.16164,22
484.22346,30
484.30716,44

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 138
45.02975,355
45.05513,6
45.06445,6
55.01398,368
55.04847,84
57.06595,220
58.06885,118
60.07704,182
60.09352,9
69.06504,52
71.08173,110
78.05289,120
81.0654,513
81.09927,8
81.11481,6
81.19296,20
81.44066,29
83.07948,99
83.57104,10
85.05913,267
87.7874,8
89.0536,224
93.06536,379
95.08212,85
99.07491,324
99.09541,10
100.11099,29
105.06756,25
105.29075,14
106.2449,7
107.07903,427
107.58605,38
108.00378,57
112.03606,82
115.05202,12
117.06293,168
119.07845,69
119.53838,9
120.08923,52
121.09666,84
123.11145,110
123.13938,5
123.37856,12
126.01807,1000
126.06014,20
126.23953,31
126.90411,47
128.10475,17
130.99207,114
131.01572,7
133.09673,35
133.24861,28
133.61775,25
135.11171,616
135.15651,10
135.59326,13
135.75505,8
137.12649,196
140.98314,184
141.02921,7
141.04865,6
142.11951,45
143.07898,152
145.25177,12
147.10863,65
148.07465,66
148.09534,10
149.12438,159
151.14321,67
153.35019,20
157.0955,218
157.13156,18
157.16141,6
159.10996,159
161.12533,85
163.10712,167
163.14413,83
163.39023,12
163.56754,22
164.03252,48
173.12838,87
177.12126,309
180.02558,51
185.0943,26
185.1263,33
185.62029,7
187.14201,38
189.15906,59
189.37805,18
189.51201,34
191.13548,192
191.1947,6
192.08943,47
192.10898,6
203.13762,78
203.17181,8
205.95582,128
207.02971,171
207.06817,8
208.05561,185
212.23084,17
212.24603,10
213.15626,163
214.24579,12
214.75862,16
215.17711,76
215.43172,22
217.15419,48
227.1728,178
228.03824,16
229.19208,143
229.88071,31
232.06773,205
236.08601,71
248.85433,47
253.12736,95
255.19981,168
256.21068,215
269.21621,73
269.27548,6
276.1228,18
279.80545,76
280.98628,62
281.35077,6
286.33143,22
311.28801,52
323.1982,33
323.22314,168
323.26778,198
323.36219,5
323.66432,12
323.94486,11
341.22509,78
341.28786,26
352.83038,77
395.37625,27
429.12088,52
467.30775,10

Name: 3-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
42.03448,24
43.01809,36
45.01378,21
46.02994,15
48.96052,42
54.93815,12
55.93512,27
55.94605,61
62.99023,23
63.99819,12
64.92764,15
64.97826,37
69.94287,23
70.0648,19
71.92958,61
72.05108,46
72.93824,17
73.04568,26
73.94559,128
77.03889,32
78.98594,21
79.0212,10
79.05606,13
82.96165,8
86.04256,15
86.09661,16
87.92454,34
88.03884,13
92.99186,6
92.99943,13
102.04029,39
104.95658,9
105.03677,39
105.93386,7
105.99341,11
106.00422,28
106.06808,60
106.46614,8
116.0332,6
116.05749,136
124.01889,11
126.96778,13
133.93324,24
134.06167,1000

Name: 3-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
45.97886,8
54.03449,55
55.93568,105
55.94604,143
56.9433,28
56.9646,53
58.03527,95
59.03004,96
59.15516,16
59.17509,5
62.99058,70
63.92695,27
64.93538,24
64.97827,151
71.92981,59
72.05071,109
73.04764,42
73.94535,52
74.18988,9
75.00322,26
75.02726,6
77.03961,109
78.03556,67
78.90461,9
78.98755,27
79.05588,380
79.50136,10
82.96248,25
86.09629,77
86.49261,5
89.03893,71
92.90328,70
92.98792,8
95.04832,38
101.92307,50
105.03519,424
105.07552,6
105.91154,6
106.00475,40
106.06618,1000
106.10769,9
106.1219,15
106.13585,25
106.31547,12
106.42305,13
112.96619,46
116.0503,252
132.96237,16
134.06125,565

Name: 3-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
40.03108,73
42.03925,30
44.01411,25
51.02305,129
55.13046,22
55.93452,97
56.94346,41
58.03421,16
58.47464,12
60.98614,34
62.98208,22
63.02407,57
64.92805,95
64.97747,27
65.03926,16
71.93011,28
72.93827,33
73.04511,39
76.26388,14
77.03992,1000
77.07261,13
77.08786,10
77.28875,7
77.46969,6
77.96901,14
78.04445,37
79.05468,140
79.2073,6
82.9638,51
86.0974,31
89.03939,83
90.04603,30
90.99006,43
105.03446,43
106.06546,32

Name: 2,4-DIHYDROXYBUTANOIC ACID
Precursor_mz: 121.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
SMILES: C(CO)C(C(=O)O)O
Formula: C4H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.02413,13
57.04705,23
61.0412,12
65.04028,1000
65.07062,18
66.04439,15
72.98741,14
75.00375,7
82.98132,10
92.05077,7
93.015,41
93.03519,264
93.05445,53
93.07043,10
93.2583,8
93.95782,13
94.04154,43
94.05853,5
102.99801,32
103.03821,25
107.03443,18
109.3507,8
121.03077,51
121.05276,524

Name: 2,4-DIHYDROXYBUTANOIC ACID
Precursor_mz: 121.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
SMILES: C(CO)C(C(=O)O)O
Formula: C4H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
39.02395,407
39.04782,9
52.02591,10
53.94037,7
59.03161,27
60.98897,45
61.0405,146
61.05623,15
62.98283,21
63.00392,13
64.97815,8
65.04019,1000
65.07062,14
65.08495,7
65.22295,16
65.37931,7
66.04198,21
67.0302,158
72.98821,75
75.03707,31
76.14236,5
77.01429,20
77.04042,51
77.05793,6
78.99944,19
79.94401,103
93.03645,20
93.05459,16
94.04224,322
94.40986,13
106.33055,6
107.0736,17
115.05526,11
121.05319,634

Name: 2,4-DIHYDROXYBUTANOIC ACID
Precursor_mz: 121.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
SMILES: C(CO)C(C(=O)O)O
Formula: C4H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
39.0241,590
39.0413,18
39.21099,6
40.01938,406
40.04953,8
40.14103,48
44.00754,21
44.99306,217
45.02074,7
45.98677,126
46.00056,19
51.0234,138
51.03805,16
51.99441,74
52.01977,299
52.04837,11
53.0041,150
56.33983,10
59.12234,21
59.51524,11
60.98713,296
61.00936,8
64.97837,50
65.03909,151
65.50018,18
67.03088,1000
67.07313,15
74.25631,43
77.03991,95
87.69952,21
89.06826,22
90.60344,9
91.05715,171
91.09646,5
94.04137,137
111.20437,12

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
43.0192,12
45.03416,15
51.02233,18
55.05377,26
56.96564,22
59.04856,30
65.03889,15
71.94079,17
72.98832,15
73.06563,49
77.03919,84
84.96085,6
88.98531,8
92.90522,17
93.03327,24
93.07039,12
103.05568,34
104.7553,7
105.03438,879
105.07568,10
105.28588,7
105.30339,9
105.39296,11
116.97773,31
116.99777,8
121.12171,7
131.01372,23
131.05005,111
132.99575,9
148.97144,18
149.0232,36
149.061,1000

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
43.01746,35
45.03203,12
51.02351,17
65.03993,85
65.05593,6
68.96355,13
72.93784,14
72.98634,39
73.04648,11
73.06475,13
77.03916,702
77.07228,13
77.08717,6
77.23731,13
88.04062,25
91.05592,30
92.04715,15
92.96917,10
93.03269,7
93.58636,7
102.04791,7
103.05552,103
104.30057,7
105.03421,1000
105.07254,17
105.08987,10
116.97525,9
120.05331,5
131.04984,23
134.05409,15
149.03946,35
149.05959,119

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02185,8
39.96213,6
41.03913,17
51.02326,225
52.02754,20
60.98791,7
67.05481,11
77.03953,1000
77.07274,13
102.04585,13
105.04566,37

Name: 1-AMINOADAMANTANE
Precursor_mz: 152.1433755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
SMILES: C1C2CC3CC1CC(C2)(C3)N
Formula: C10H17N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 68
42.03529,52
45.03507,54
50.36283,8
55.05757,38
56.05855,44
56.48963,5
59.07455,121
60.95911,40
63.94405,38
66.02101,26
66.9482,15
67.02167,105
68.98285,60
68.99886,7
69.98452,15
73.06705,95
77.04027,66
77.05838,6
79.02246,16
81.04423,8
83.0164,62
83.03603,5
84.9623,31
87.04626,13
88.03098,30
89.06205,25
89.9998,106
90.01902,7
92.05136,21
93.07201,54
95.05105,28
96.05694,27
96.98994,50
102.01526,15
105.01288,44
106.06658,45
107.96397,32
108.12281,20
109.06064,13
109.07387,6
109.10312,26
110.01233,32
110.05924,31
110.97092,24
111.01076,50
113.07604,7
116.96818,19
118.91228,39
119.94432,10
120.00908,27
120.99694,19
122.02454,24
124.11474,41
124.43065,5
134.06187,49
134.95939,40
135.03501,7
135.11952,670
135.18027,11
135.33395,5
135.90035,9
136.21375,16
136.94763,36
152.03076,36
152.05092,194
152.07068,65
152.11132,12
152.14615,1000

Name: 1-AMINOADAMANTANE
Precursor_mz: 152.1433755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
SMILES: C1C2CC3CC1CC(C2)(C3)N
Formula: C10H17N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 66
43.9686,9
45.03491,78
45.17729,7
56.96539,61
58.06684,60
59.07456,90
60.2069,5
63.92964,51
65.04053,77
65.93423,7
67.0215,65
67.05627,21
67.19292,14
68.98524,24
69.93517,23
69.98582,92
70.2826,10
71.93072,28
72.94098,25
75.00136,33
77.0402,104
79.05654,46
80.05232,13
80.06699,9
80.94943,8
81.0714,16
84.08382,15
84.96172,14
87.99316,28
92.05692,55
93.07298,60
94.00508,31
94.06629,68
96.05156,27
96.10629,5
104.01838,37
104.05011,11
106.0666,19
107.04786,29
107.08784,136
107.44454,6
109.02428,13
109.05521,68
110.97764,16
116.93161,26
119.92529,6
123.07417,29
134.05975,8
134.46211,6
134.78061,10
134.95816,14
135.11949,1000
135.16393,10
135.21679,6
135.22881,7
135.26108,7
135.29363,5
135.33788,6
135.36617,7
135.43494,7
135.4777,7
135.50771,15
136.03227,34
136.69669,14
152.04588,18
152.14733,27

Name: 1-AMINOADAMANTANE
Precursor_mz: 152.1433755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
SMILES: C1C2CC3CC1CC(C2)(C3)N
Formula: C10H17N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
40.98862,11
41.04012,92
41.17073,10
45.4369,7
46.06726,52
51.02446,69
52.4706,29
53.04098,35
53.94082,65
55.03186,44
55.05602,301
55.93433,76
56.96514,25
58.0671,1000
58.09578,23
58.11697,7
58.23819,7
60.98807,130
63.94369,64
65.04599,10
65.92768,48
66.93416,100
66.98523,26
67.05666,203
67.18939,18
68.98408,66
69.03429,63
72.9394,123
77.04088,546
77.06529,11
77.07652,10
77.23218,10
77.56233,15
78.04863,16
79.05639,255
79.1031,14
79.38764,10
80.02549,45
80.05221,52
81.07286,285
81.10168,11
83.04839,26
84.94004,34
91.05668,167
92.0496,25
93.04705,65
93.07081,115
96.07998,53
105.07238,15
107.08713,57
107.34441,9
107.4312,21
122.51526,11
123.00122,14
135.1199,209
135.18431,6
151.05404,70

Name: 2,4-DICHLOROPHENOL
Precursor_mz: 162.9711961
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)Cl)O
Formula: C6H4Cl2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 65
31.76641,6
40.97024,24
41.0379,23
43.0177,19
46.99518,25
49.02814,38
55.01946,41
56.96616,11
57.02454,6
57.03444,40
57.06117,6
57.93373,6
61.02846,33
64.96925,19
68.96673,7
69.0334,23
71.01343,81
73.02705,18
75.49736,8
79.0218,53
80.97646,25
84.04474,24
84.96087,1000
85.00453,6
85.02972,43
85.0617,5
85.1032,5
85.25937,6
85.43377,5
87.04581,14
91.01647,21
97.033,26
98.97892,19
101.51255,5
104.93168,45
106.08833,22
106.9917,61
107.25246,11
110.97641,22
111.99814,12
112.0397,14
113.03547,43
115.03865,16
116.04294,13
118.98319,9
122.97312,7
124.99006,12
128.00548,26
132.97103,13
134.0622,6
134.48901,6
134.94125,12
135.00535,10
138.03219,28
142.01569,41
142.03892,15
147.95329,8
150.98287,487
151.0181,8
151.12048,5
151.51799,5
152.6279,6
153.99067,12
160.96803,8
162.97366,98

Name: 2,4-DICHLOROPHENOL
Precursor_mz: 162.9711961
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)Cl)O
Formula: C6H4Cl2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
40.9698,32
41.99511,32
43.0173,25
45.03406,100
45.04739,8
55.01764,28
55.05283,9
55.9353,14
56.0497,11
56.94176,20
56.96537,167
57.03313,110
63.99773,13
66.50431,7
68.01177,7
69.03579,41
71.014,34
72.98715,9
73.0301,23
75.02164,27
75.99623,17
79.9812,6
80.96488,37
80.9763,55
80.99213,6
81.04553,22
81.96134,47
84.0438,20
84.96064,1000
84.99547,10
85.01004,7
85.11645,8
85.20131,10
85.24963,19
85.30208,9
85.51475,6
85.56096,6
86.95962,42
87.93026,13
90.03478,35
93.03611,34
93.98838,29
97.03015,19
98.0326,17
98.97661,59
100.93724,10
102.99494,22
103.00622,7
104.04333,13
105.96,14
106.99207,129
107.89399,7
111.97814,24
111.99808,32
112.2907,5
115.05568,32
116.93042,20
116.96675,14
132.97146,36
150.98028,49
157.04704,10
158.97427,43

Name: 2,4-DICHLOROPHENOL
Precursor_mz: 162.9711961
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)Cl)O
Formula: C6H4Cl2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
40.97044,993
40.99035,16
41.01013,13
41.03462,18
41.20395,6
43.01778,87
44.05036,143
45.03398,34
45.05253,16
45.1413,6
47.99558,96
51.94046,57
55.01906,342
55.93426,63
56.96509,1000
56.99557,17
57.03441,47
57.41553,15
57.48804,6
58.99777,144
59.00842,50
65.96701,23
68.96373,97
69.03572,20
69.39132,13
70.0297,77
71.01384,126
71.03634,8
74.24348,14
77.04012,142
79.98311,15
80.96488,338
80.97602,309
81.00143,19
81.3552,14
81.49002,18
81.96169,334
81.992,10
84.96082,670
84.99616,13
86.03728,10
87.92986,72
90.14624,8
92.02705,43
93.05675,125
94.96282,11
113.03573,14

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 179.1066557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
31.2465,7
41.89483,9
43.01795,39
57.03307,1000
57.06345,15
57.09915,15
57.17903,6
57.31208,6
66.74958,11
69.06939,104
69.10066,6
85.06548,30
91.05305,32
93.07118,21
93.33284,8
94.94096,10
95.04816,22
100.54688,15
119.08706,107
121.10081,60
123.11445,113
124.08923,35
133.02549,55
133.06235,83
133.10078,101
135.05945,96
137.09495,42
137.13126,23
143.08512,22
151.0761,77
151.30229,9
154.04716,11
154.36941,7
161.0234,13
161.13124,30
161.30131,18
161.40282,11
161.46463,11
161.4823,19
179.05149,120
179.08585,51
179.10556,782

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 179.1066557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
39.7175,8
43.01679,29
43.02863,6
43.10669,9
52.7404,8
55.01801,68
55.05256,66
57.03316,1000
57.07025,56
57.15692,9
57.58374,6
67.05361,166
67.07854,6
67.09922,9
69.41297,16
72.5586,5
75.23626,10
77.03791,46
79.18114,9
79.57047,7
81.0317,16
81.06901,123
91.05352,158
95.08604,11
105.07023,128
105.19869,16
107.04698,68
109.05532,31
117.06669,32
118.07264,70
119.08276,34
121.02472,30
123.07958,24
133.06443,84
133.10079,14
134.42067,11
135.07665,86
137.09451,44
150.10243,16
151.03641,123
151.07477,49
152.05636,14
179.05141,65
179.1106,20

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 179.1066557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
41.03807,219
43.0535,91
45.50729,11
50.78799,10
51.02166,103
54.67824,13
55.05422,251
57.033,164
63.02172,17
63.41126,18
65.03773,323
65.21976,14
66.04085,94
67.0531,32
75.04581,42
77.03777,1000
77.07381,8
77.11348,12
77.1623,30
79.05191,169
83.04899,121
91.05413,260
91.07498,9
91.25055,50
103.0573,97
104.06143,130
105.03153,83
107.0489,157
115.05624,56
122.07426,144
126.93589,8
134.67257,5
143.91082,11
152.05782,58
152.07699,15
168.56136,16

Name: TROPICAMIDE
Precursor_mz: 285.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGDKAVGWHJFAGW-UHFFFAOYSA-N
SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
Formula: C17H20N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
30.28061,8
61.00264,38
71.07645,48
72.51318,7
84.03259,24
117.04754,40
121.05273,24
133.99298,33
134.01436,5
135.50194,13
136.0653,248
136.18322,8
137.09851,22
149.05094,22
150.04013,10
150.11539,75
150.92102,29
157.10909,24
172.102,6
174.00871,27
185.42898,6
185.97399,37
198.56189,6
217.08693,55
217.3635,6
217.90512,16
226.59181,18
232.99385,45
236.34723,6
241.9562,73
242.22759,6
247.98578,31
253.10377,6
253.54068,10
255.13986,122
255.20888,7
255.86501,5
264.30917,6
267.14387,49
268.05651,7
269.00743,17
269.23735,20
282.04191,8
284.92758,11
284.96779,42
285.02622,16
285.0874,31
285.11427,80
285.14667,1000

Name: TROPICAMIDE
Precursor_mz: 285.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGDKAVGWHJFAGW-UHFFFAOYSA-N
SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
Formula: C17H20N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 97
39.32629,15
43.25272,7
44.5489,5
50.65193,17
57.06101,135
66.76136,8
67.04699,46
72.89243,6
79.10725,7
80.04095,85
81.6744,9
87.50375,61
87.98477,5
91.04413,354
91.07937,8
91.18352,24
92.04129,330
92.09265,9
92.22626,43
93.04902,149
93.13264,74
96.03209,5
99.67205,10
107.04789,84
108.05986,38
111.59206,13
117.05773,53
118.02898,39
121.05313,133
124.52627,179
124.58322,9
128.70188,15
132.89039,56
135.08098,157
135.47046,12
136.06534,494
136.1098,7
136.24405,9
136.3962,11
137.41849,25
137.64287,20
139.9918,215
140.01539,18
141.05783,75
147.09052,8
149.98732,106
150.02128,9
150.04313,145
150.07884,6
150.24322,26
150.51969,9
150.90274,78
162.21915,25
163.08868,147
163.13699,5
163.28943,35
168.91813,52
170.98035,128
174.22367,7
175.10541,14
175.89737,27
178.90889,145
182.08469,34
183.94207,24
185.92141,17
185.96206,97
185.98788,93
186.58058,6
193.94793,36
196.09783,20
209.07557,13
210.96649,13
219.7677,18
219.95834,25
226.10109,117
226.15469,5
227.10159,78
230.05399,7
236.04283,9
239.1391,55
240.05856,48
251.9717,41
252.58715,6
255.1388,685
255.20329,11
255.24215,10
255.40873,19
263.98726,25
267.01642,93
267.06183,5
267.5326,21
267.96563,56
273.6379,6
283.95594,23
285.04006,46
285.11381,34
285.14897,1000

Name: TROPICAMIDE
Precursor_mz: 285.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGDKAVGWHJFAGW-UHFFFAOYSA-N
SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
Formula: C17H20N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 58
36.69589,9
44.07472,19
45.04428,13
51.93135,131
51.94682,10
53.03208,30
55.11864,10
57.18076,18
58.03594,14
67.95157,69
80.04025,16
80.61336,16
81.95,87
81.97613,7
87.00355,38
91.04291,1000
91.08168,22
92.04962,182
92.08598,7
92.17937,64
93.0472,673
93.15947,19
93.23663,35
93.48676,10
93.50253,21
94.05728,68
103.04306,381
104.05603,70
106.05375,96
107.04842,295
107.19108,33
107.34168,13
108.05654,136
119.04809,339
124.44086,6
127.73395,7
131.00625,48
131.02629,6
132.03055,51
132.89192,130
135.07979,60
135.74967,7
136.02942,44
136.07176,19
141.05974,24
150.12345,7
150.23902,18
155.03791,33
155.05955,8
163.98243,91
164.01219,8
176.98648,44
177.27784,18
205.95036,25
227.56871,21
256.08322,47
257.62355,32
272.65585,12

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 197
54.28188,28
55.05314,77
58.06516,64
67.1745,7
70.98075,80
75.38833,9
87.05529,42
87.65118,5
91.05427,78
101.06085,19
101.09697,52
108.03901,19
109.10376,80
111.04195,15
115.03934,38
118.06702,132
120.04614,79
120.35023,9
123.04184,61
124.04955,85
124.07236,9
125.02445,52
125.11181,10
130.04937,21
134.05873,106
135.08574,48
135.77717,6
136.07626,17
136.35279,11
136.95857,28
137.06959,90
137.9684,30
140.07413,60
141.08782,86
144.16653,18
147.11891,49
148.00543,99
148.63579,9
149.02141,28
149.09716,66
151.11581,12
158.0555,83
164.10927,25
165.09258,122
165.12319,10
166.08674,1000
166.13556,25
166.51647,47
167.10438,33
169.02377,101
169.05027,103
170.02107,11
171.09975,108
173.13224,55
176.98196,80
177.06987,46
177.10102,52
177.52105,13
177.94943,112
178.10843,186
178.14661,27
178.17907,9
178.21154,9
178.94562,188
179.08406,157
179.92785,41
180.06626,65
180.11252,47
180.16574,9
180.94503,36
181.98857,34
182.08128,56
183.06425,77
184.09476,29
184.96422,35
185.90507,97
189.08837,40
189.12617,55
190.9322,77
190.95595,11
191.01186,57
191.11204,35
191.95793,39
192.5245,16
194.99467,20
196.96133,27
198.99176,108
199.15203,25
199.56334,21
206.7305,14
207.18079,24
207.32519,21
208.00117,28
208.09845,670
208.14151,28
208.18632,9
208.47251,19
209.55358,78
209.58822,10
211.00373,6
212.08019,7
212.98345,65
213.11046,141
216.0668,127
216.94663,81
216.98845,25
219.13795,114
220.00135,15
224.99384,98
225.12431,738
225.41518,9
225.51139,9
225.6118,8
225.63495,67
226.01496,64
226.10532,258
226.20853,8
227.1345,27
230.94737,51
233.06843,16
235.00498,418
235.0363,56
235.12732,25
235.16514,70
235.30273,10
235.32121,7
235.436,9
235.87769,12
236.00009,88
236.03844,7
236.07089,11
238.08256,11
238.10975,112
239.09208,40
239.98656,130
240.04353,32
241.1053,47
243.135,102
245.10898,22
246.54888,14
248.91445,45
248.97878,60
249.01406,28
251.1516,9
252.99165,73
253.04846,92
253.09315,146
253.14345,16
254.00168,20
254.1174,34
254.9545,10
255.01935,13
255.65395,9
260.14033,14
262.60769,80
263.00161,97
264.03381,80
264.07152,33
265.18115,38
266.96127,50
266.99735,72
267.15878,45
267.99431,123
268.03804,17
271.97053,65
271.99869,54
274.95785,74
276.98984,63
277.0691,22
278.14779,42
281.06299,21
282.98999,104
285.1027,59
285.2198,21
292.12648,99
292.19239,7
292.5847,8
292.9537,51
294.5897,49
294.96084,16
295.00278,21
295.04389,21
295.0811,67
295.22591,14
295.59256,35
295.97491,55
296.05839,39
296.09305,71
296.18072,40
303.02333,25
303.04415,8
307.87602,24
312.63204,37
313.06785,265
313.09512,488
313.15239,494
313.2181,152

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 223
34.9941,73
35.00618,8
38.96386,32
43.01792,47
44.04837,67
57.03352,39
57.06959,36
57.28691,8
60.04396,7
67.05505,43
71.94032,32
72.93571,31
80.05113,16
80.22744,7
83.08466,20
84.96123,81
84.97987,7
86.06039,51
88.96247,20
91.05668,25
91.74646,13
92.04959,8
92.27643,26
93.05689,34
93.06939,49
93.10608,10
94.06549,271
94.09172,7
94.20572,11
94.36764,8
95.08891,33
97.24833,9
99.04552,52
99.07994,26
103.04085,6
103.07617,7
103.93103,26
106.06678,34
107.08627,19
108.07782,13
109.07662,54
109.58215,9
111.0423,28
111.08198,51
113.09732,19
117.07008,16
118.06832,43
119.06081,54
120.044,371
120.08735,9
120.10258,7
120.2359,15
121.01162,36
121.03122,51
122.09607,26
126.02326,43
131.01417,11
132.99554,104
133.06261,49
133.07465,47
133.09829,13
133.99871,97
134.95267,31
135.06565,7
135.95734,21
136.07707,114
136.46636,7
137.02995,8
137.07138,158
137.28409,14
138.05608,45
139.03971,11
139.27745,5
140.07046,54
141.37256,11
146.99299,34
148.00355,24
148.96263,25
150.94926,9
151.08573,42
151.95233,35
152.06985,6
156.06901,15
157.99275,23
160.03972,74
161.07302,72
161.95706,22
162.05455,139
162.1026,6
162.94875,16
164.10621,20
164.89727,5
164.96377,33
166.08694,1000
166.15749,11
166.17568,6
166.18945,24
166.27848,9
166.41336,19
166.42739,17
166.73625,13
167.01844,12
167.09547,22
168.0131,98
168.14336,13
169.29916,5
171.12085,33
172.00617,24
172.03815,20
172.99042,8
175.00592,13
175.02602,32
176.00249,37
176.98707,248
177.06158,6
177.33189,22
177.74317,15
177.9906,316
178.39287,6
178.94984,11
178.99122,18
179.07976,60
179.43518,6
179.98683,33
180.12312,12
180.75324,10
181.27791,9
183.06368,6
183.11361,26
184.09692,51
185.96621,50
186.99137,6
190.93091,23
190.96075,10
191.01507,132
191.84529,7
191.96081,15
192.95926,169
192.97987,65
193.00752,5
193.06821,18
194.96164,21
195.0248,24
196.00866,38
197.97203,22
198.97065,11
199.00601,78
199.6869,8
200.98653,37
206.99752,25
207.78089,16
207.9839,16
208.0762,27
208.09726,97
209.11673,37
210.09616,12
210.87256,11
213.43823,11
216.97095,18
220.05798,20
220.98162,11
221.05929,80
223.99173,46
224.1283,20
225.04538,40
226.10836,28
228.00514,12
228.97644,19
229.20775,8
234.09006,28
234.93007,47
235.09034,33
236.00149,13
236.0756,20
238.05776,26
240.0227,20
242.10193,38
246.96755,20
249.05113,43
249.08785,32
250.06835,16
250.97066,42
251.11429,30
251.14383,18
252.04479,32
252.06107,33
254.07863,18
254.50529,9
256.95578,9
259.05996,7
267.05309,28
267.09656,6
267.9444,26
267.97756,69
268.05161,52
268.98478,40
269.15439,44
269.38449,7
269.9437,24
271.97869,54
272.97385,52
278.04164,12
279.08644,33
281.07771,62
281.13397,39
281.27264,9
283.08833,24
285.08485,13
285.86081,14
285.99042,47
286.10096,15
294.97993,9
295.04619,53
295.08036,43
295.13292,13
295.15793,36
296.05016,63
296.09176,38
296.19744,9
313.06389,167
313.09793,83
313.17189,69
313.21178,19

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 290
31.0174,44
39.96199,26
41.03878,137
43.01784,21
44.96296,105
45.04527,41
45.24156,15
45.27437,12
51.02282,66
54.93666,24
55.0191,24
55.0536,56
55.6135,6
55.93461,523
55.96431,12
56.10953,5
56.93513,76
56.96515,1000
56.98652,18
57.00585,9
57.15155,17
57.39217,26
57.63467,55
58.96119,79
59.05021,51
59.9602,37
60.0449,81
60.05496,54
60.06553,23
60.95772,125
61.01067,54
61.2778,22
65.03855,280
65.05471,25
65.06955,13
67.05502,88
67.20298,9
70.9922,16
71.93947,121
72.93745,155
73.16933,33
77.03856,69
77.28575,13
77.42939,9
79.0522,27
80.05109,139
80.33515,10
81.03338,43
81.06824,59
81.96014,294
82.06558,119
82.11307,6
82.15609,29
82.16582,21
83.04928,72
83.96113,12
84.50327,6
84.96096,48
84.99635,34
85.91778,15
87.94585,36
87.95887,6
91.05609,262
92.04994,496
92.06969,22
92.09519,5
92.34654,12
92.43998,16
92.45342,22
93.03567,168
93.05788,348
93.30065,27
93.8206,14
93.87883,15
93.94967,40
94.06553,890
94.10194,21
94.11802,10
94.13895,17
94.17198,6
94.38283,12
95.08542,55
99.04528,10
99.08082,74
101.98545,28
103.14493,10
104.04957,62
104.93198,81
105.28566,15
106.15742,14
107.05082,103
109.02646,31
109.0555,18
109.07851,153
109.7823,6
111.04221,34
111.80119,14
112.32127,9
116.01753,52
116.97395,7
117.88241,26
119.06199,81
119.07657,18
119.96629,156
120.04436,998
120.08735,26
120.21685,10
120.88397,36
120.96878,83
121.02803,242
121.33955,9
122.97401,197
124.38994,20
124.96619,93
127.05097,51
128.03627,91
128.06011,40
129.06946,107
129.31923,11
130.02519,27
130.06717,45
130.08735,38
130.73065,21
131.01843,305
131.03412,97
131.06138,15
131.08525,24
131.22311,5
131.96536,91
132.01999,134
132.04644,106
132.99719,489
133.33862,34
133.9984,235
134.05805,72
134.25912,27
134.95689,45
135.11852,64
135.99511,18
136.01309,138
136.0328,54
136.05668,7
136.17585,29
136.96745,21
137.02161,67
137.07225,224
137.10086,10
137.18577,5
137.97479,36
138.05469,354
138.09077,28
138.55256,9
138.60994,8
138.95336,28
138.98279,36
139.0516,18
140.04938,27
141.66604,33
141.99703,25
142.00952,9
142.06336,22
142.98904,45
143.08349,36
144.04591,84
144.52157,13
146.01794,37
146.05923,40
147.06407,28
147.12307,5
147.27483,20
147.96118,150
148.06595,20
148.96836,68
149.00436,17
149.41455,11
150.98,148
151.00753,51
151.06464,50
151.95915,60
151.97721,111
153.10031,115
155.05017,195
155.79891,14
156.05553,112
156.10701,6
157.06339,38
157.9933,37
158.05816,10
158.9938,31
159.07064,57
159.98547,26
161.06037,104
161.1589,20
163.16199,6
163.95441,60
163.99717,25
164.02112,64
164.0381,67
164.96021,95
165.02197,34
165.97095,140
165.98436,82
166.01018,8
166.0867,107
166.33271,29
166.37071,10
168.50875,25
168.5894,14
171.56362,7
173.01289,36
174.02496,56
174.94925,74
175.02442,93
175.40328,35
176.00387,42
176.02941,111
176.0565,6
177.9912,13
178.97461,73
179.34517,11
179.98358,112
180.22107,12
180.96993,50
182.47648,14
183.77899,5
183.99283,48
184.04404,66
185.00281,72
185.058,55
185.09755,57
185.97324,44
186.97769,32
189.99663,166
191.02532,78
192.96139,146
193.00337,29
194.62921,5
194.73415,10
196.37219,12
196.39714,20
198.08449,22
201.94704,8
204.85101,24
204.95039,15
207.01147,22
208.0767,66
208.45746,8
210.96981,12
211.99049,38
214.02237,64
217.07752,32
222.03436,84
222.29039,15
222.98125,75
223.55078,9
224.06455,14
231.493,23
236.06925,89
238.96857,9
239.9837,118
242.08283,6
249.98018,83
250.97362,171
251.01951,70
256.10428,10
257.0172,16
257.10107,58
257.99042,17
266.08568,30
266.5459,10
266.97059,40
267.05148,25
267.09331,14
267.97992,547
268.0553,29
268.46122,14
268.54658,24
268.5758,18
268.98526,27
282.08651,68
284.06491,35
284.0942,12
285.1041,21
285.37827,6
285.98352,108
286.31235,7
294.98996,28
297.38953,16
297.88013,15
302.75065,52

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
55.05441,10
119.08548,7
126.02235,45
137.09643,11
189.16145,7
290.14213,10
316.16047,13
318.16913,7
323.27056,22
341.28294,47
342.28813,7
466.29859,1000
466.37638,34
466.41039,29
466.47475,7
466.66149,6
467.35621,6
484.30942,16

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 88
53.03745,16
79.05258,7
81.06988,7
85.0659,6
93.06744,16
95.08659,32
99.08054,9
107.08469,6
108.01079,21
109.09998,13
121.09851,8
123.11886,22
126.0225,333
126.06285,7
126.36595,5
135.11716,53
147.1152,20
149.13172,31
151.11139,13
159.11646,26
161.13438,9
163.1477,31
165.12489,8
175.14818,16
177.10963,9
177.12819,15
177.16506,19
187.15068,19
191.14343,12
201.16367,23
203.17956,17
205.15973,12
208.06482,58
209.15034,15
217.19541,15
219.17631,17
222.0803,17
227.18105,6
229.20192,6
231.17299,23
231.20755,14
233.18606,10
243.06741,5
245.19305,23
245.22711,9
247.20676,9
259.20469,16
259.63501,7
260.09565,9
262.10622,13
264.13607,6
274.11124,10
276.12521,38
281.21996,7
288.1251,49
290.14175,23
297.26067,6
299.27181,7
302.14167,32
304.16099,27
306.16792,12
316.16139,20
318.17653,18
323.27289,169
330.17067,23
341.28483,330
341.35787,5
342.17384,6
342.28469,14
344.18359,12
356.18921,23
358.20353,16
366.20298,10
370.20359,27
371.20722,6
372.22565,9
384.21925,37
396.21701,9
398.2305,6
466.29868,1000
466.37762,29
466.55646,9
467.09293,5
467.17054,6
467.29902,11
467.41745,5
467.47716,6
467.74671,10

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 124
43.01783,69
57.07012,26
67.05412,63
81.06987,231
81.19712,19
81.47672,20
82.07093,9
83.04935,66
83.08653,161
84.08869,31
85.06619,69
85.22301,7
93.06971,138
95.08543,127
95.48363,7
97.10257,74
99.1935,9
105.06926,91
107.08573,171
108.02004,7
109.10106,155
109.19277,10
111.07804,8
113.09828,43
119.08547,110
121.10224,173
123.07922,20
123.11511,29
123.24878,6
125.02582,19
126.0222,1000
126.06522,13
126.0827,25
126.17049,8
126.20972,10
130.06309,6
131.08464,40
133.10172,76
135.07876,24
135.1168,97
137.09209,8
137.13335,41
143.0837,14
145.09805,19
147.1158,141
147.16467,10
149.0934,35
149.13168,265
149.22041,9
151.11013,32
151.3504,12
153.12974,6
157.09821,39
159.08083,29
159.11748,152
159.43704,6
161.13639,54
163.11315,72
163.14904,106
163.40975,6
164.16924,16
171.11629,8
173.13149,39
175.14987,39
177.12862,93
177.16364,97
177.41145,9
179.14067,14
183.12029,23
185.12814,18
187.14651,51
189.16667,59
189.22112,8
191.14797,15
194.04753,29
199.14739,20
199.93727,9
201.16498,23
203.17766,73
205.15593,57
206.05078,13
208.0617,74
208.44682,6
211.14447,9
213.16384,31
213.44299,8
215.17864,60
217.15468,8
217.19696,62
219.17189,26
222.08196,29
227.17608,27
227.3277,6
229.19241,53
229.98245,5
231.17577,104
231.21057,24
234.07734,9
239.17747,13
241.19277,105
243.20824,24
245.19004,8
247.40935,13
253.19347,44
253.42487,10
255.20905,18
259.60211,6
262.11634,6
267.2146,21
268.21632,27
275.25542,6
281.22543,52
281.26017,6
284.12602,17
290.14819,23
290.32389,6
299.27509,41
323.27419,117
323.43139,6
330.17477,46
341.28694,35
384.31577,6
411.67013,12
468.04118,6

Name: LACTULOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
61.02791,37
69.0325,10
71.0483,5
73.02812,15
81.03357,5
85.02801,314
85.0628,5
91.03873,236
97.0281,55
103.03739,18
115.03829,28
127.03872,135
145.04902,568
145.11066,5
163.05993,1000
289.08831,6
325.11477,5

Name: LACTULOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
43.01725,19
55.01693,17
57.03228,13
61.02803,215
61.04353,12
69.03304,28
71.04936,12
73.02767,123
81.03207,5
85.02802,1000
85.0779,10
86.03246,6
87.04349,6
91.03867,826
91.07463,15
92.94521,6
97.02827,203
99.04324,24
103.03767,57
109.02802,67
115.03902,79
117.05571,9
127.03867,248
145.04888,422
163.05951,210
241.06742,5

Name: LACTULOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
41.03844,29
43.01714,83
43.05246,17
45.03347,197
45.05846,5
51.02198,10
53.03925,51
55.01605,15
55.05352,15
57.03323,158
61.02795,730
61.05724,11
67.01672,7
69.03284,297
71.01246,25
73.02713,365
73.0718,7
81.0327,52
83.01204,17
85.02811,1000
85.06261,14
85.07828,8
85.2034,5
91.03838,260
97.02848,134
97.93918,9
98.97432,8
99.04219,67
101.02253,33
103.03674,14
104.96066,8
109.02844,47
115.03838,17
127.0385,41
136.96617,12
160.0737,6
164.96565,8
187.11134,6
263.9841,20

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
40.49556,34
42.03415,7
43.0188,559
43.04491,10
43.11333,7
43.21413,9
43.2326,8
45.03459,280
45.06062,7
45.40865,7
47.34875,9
49.98746,9
51.02391,10
61.02984,1000
61.05968,11
61.15954,6
61.21934,7
61.2869,6
61.41587,9
61.77191,10
65.03928,35
69.99521,12
72.93703,61
73.03045,56
90.09185,12
91.03807,21

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
39.02316,80
40.98879,80
41.00683,5
41.0398,137
43.01869,1000
43.04263,10
43.61673,12
45.01531,44
49.98955,86
51.02335,119
53.03856,68
55.9354,55
57.93785,53
59.93159,10
60.15015,15
61.03007,309
61.95677,33
62.96353,117
62.99376,6
65.04014,780
65.06565,13
65.09595,14
65.11869,62
65.24181,19
65.40159,18
65.64083,5
65.67502,8
65.96839,23
72.93712,74
81.93922,77
89.03888,10

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.02382,1000
39.18196,37
40.98903,193
41.00676,27
41.04006,527
41.07467,30
42.95973,118
43.01785,260
43.28462,25
51.19713,90
51.40168,38
52.0886,86
55.93583,150
55.95304,17
57.93662,330
57.95007,10
57.97386,15
59.93369,36
62.01727,467
63.02395,191
65.04029,684
65.05951,21
72.93829,358
77.99732,188

Name: PROPRANOLOL
Precursor_mz: 260.1645049
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Formula: C16H21NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
56.05051,27
58.06574,49
72.08105,43
74.05944,20
86.09724,11
98.09733,57
100.11309,8
109.09263,6
116.1084,118
125.1357,5
139.07437,7
141.06903,7
149.0734,8
156.85907,6
157.06652,31
170.94481,6
173.96972,8
179.1085,6
183.08063,84
185.0961,6
185.8591,9
197.11592,7
207.13931,9
209.92776,6
218.1174,13
219.01266,12
225.11053,6
225.1491,5
227.9279,5
243.12115,14
260.13242,10
260.16535,1000

Name: PROPRANOLOL
Precursor_mz: 260.1645049
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Formula: C16H21NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 120
33.51161,12
42.58468,6
43.05379,124
43.18541,8
44.04831,7
55.0183,26
56.05009,1000
56.09116,11
56.28148,7
57.07133,17
58.06595,586
60.08168,51
61.01194,27
67.0543,14
71.07369,17
71.22085,6
72.08138,780
72.11527,8
72.16538,6
73.79185,6
74.06044,592
74.10561,8
74.18345,10
77.03931,30
78.98731,47
81.06844,27
83.08708,5
84.08096,31
84.95879,20
86.09758,75
95.08737,13
97.06344,13
97.97959,6
98.09678,449
98.1482,6
98.2698,9
99.04533,16
100.11345,65
103.99698,30
105.07003,59
105.84633,10
109.06785,18
114.09225,15
116.10791,991
116.16687,7
116.9865,18
118.12376,32
122.10207,16
123.08361,19
127.0553,74
129.07039,160
129.09969,6
129.39992,6
130.03984,9
133.99772,38
134.01347,10
135.87226,45
137.10736,7
140.65047,13
140.98588,13
141.06846,87
141.08798,42
142.98195,25
143.0506,13
144.01758,11
144.05593,35
144.06891,13
144.94265,12
145.06548,136
145.25365,5
149.09642,26
149.90526,45
152.98749,38
154.07375,17
154.62961,6
155.08655,198
155.40455,11
155.90302,6
156.88942,14
157.06499,484
157.10458,10
157.12504,14
157.28575,5
157.46051,12
159.07334,10
162.92158,17
163.96881,28
165.07061,81
169.1144,16
170.98736,6
171.0805,9
172.03637,23
172.93551,24
173.04786,7
177.98526,34
181.07057,9
183.08151,548
183.1348,9
183.15559,10
183.20948,23
183.46821,6
184.90182,8
195.95337,19
197.88822,12
197.972,8
198.97056,6
200.98437,6
201.04456,12
201.0887,13
207.13582,35
214.01752,21
214.18117,16
217.02193,11
218.11924,60
218.86514,16
219.05687,6
234.99942,15
243.10024,6
243.65859,8
260.16483,345

Name: PROPRANOLOL
Precursor_mz: 260.1645049
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Formula: C16H21NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 95
31.01784,50
34.62148,33
39.21433,10
41.0364,26
42.03478,49
43.01684,9
43.04176,25
43.05394,237
43.07363,7
44.04947,132
44.05764,78
55.9349,83
56.05016,1000
56.07836,16
56.32064,20
56.36754,6
56.47777,19
56.94056,7
56.96518,73
57.03393,6
57.05848,47
58.06564,535
58.09456,7
58.85713,7
59.23539,7
65.03932,25
67.05471,83
69.05586,22
69.26091,6
70.98091,75
70.99808,8
71.92961,23
72.0814,322
72.11502,8
72.31581,6
73.6904,6
74.0607,229
76.93197,16
77.03876,117
77.05684,8
79.05616,58
81.07097,43
81.94929,33
83.93249,19
84.0807,81
84.96118,221
89.04061,9
91.05573,46
97.0668,32
98.09673,78
99.05219,5
100.11262,76
105.06972,26
108.04563,28
109.06324,52
115.05501,95
115.94462,6
116.1053,38
117.05637,18
117.07217,35
122.87929,14
123.92921,11
127.05407,233
127.19613,10
127.27137,9
127.40759,10
127.85117,5
128.06358,315
128.92208,7
129.07082,193
131.04951,34
132.97398,29
133.99799,37
140.98564,25
141.07134,68
142.94688,10
145.06323,70
149.90918,24
152.06571,21
152.88508,11
153.07,130
154.07931,25
155.05569,17
155.08734,88
156.91763,13
157.06748,93
160.90841,24
160.93737,35
165.06911,140
168.05763,104
168.10192,21
168.12604,17
170.97651,56
199.13743,19
202.94577,25

Name: IMIPRAMINE
Precursor_mz: 281.2012248
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C19H24N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
58.06586,153
61.03918,6
67.05527,12
69.0702,7
86.09699,1000
86.13185,14
86.14639,9
86.19847,6
86.24195,6
86.26913,5
86.28805,5
105.06883,10
135.11837,10
163.14931,6
177.09107,6
198.90113,8
208.11286,21
209.07538,5
219.93416,5
220.91565,20
236.15004,18
248.91547,71
263.16422,13
265.02008,5
270.11605,12
281.0027,9
281.05077,8
281.0933,10
281.13524,31
281.1738,21
281.20216,615

Name: IMIPRAMINE
Precursor_mz: 281.2012248
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C19H24N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
55.01862,6
58.0658,386
86.09706,1000
95.08456,5
118.06635,6
130.06583,6
157.10245,7
174.13931,6
193.08463,6
195.07778,6
208.11254,106
220.92046,46
236.14226,19
238.92988,5
281.10221,8
281.19803,8

Name: IMIPRAMINE
Precursor_mz: 281.2012248
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C19H24N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
42.03414,5
44.04882,7
58.06566,1000
58.09446,18
58.11297,6
67.05515,8
86.09689,375
86.13327,6
88.07614,6
91.0548,23
105.06863,6
126.01537,9
130.0799,6
143.07149,8
158.96415,7
179.08511,6
184.90122,16
193.08953,121
202.91112,23
204.90606,7
205.08491,6
208.11296,60
220.11153,25

Name: VITAMIN D3
Precursor_mz: 385.346492
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYSXJUFSXHHAJI-QWSSABAFSA-N
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Formula: C27H44O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 115
46.06521,81
56.89524,5
69.07004,53
71.04702,43
71.08444,74
71.34347,8
71.38163,10
81.06959,133
81.22597,13
85.09971,67
93.07133,58
95.08412,15
97.24879,10
105.07042,33
107.08669,223
109.09878,140
111.08022,115
111.11548,42
111.57329,9
113.13299,60
115.06155,54
119.08411,60
121.10086,191
123.11864,148
125.09321,95
125.12703,6
127.11191,231
127.17179,8
131.08219,48
133.10196,67
133.12625,6
135.11773,108
137.09554,94
139.10878,20
143.07142,72
145.1022,21
146.10429,18
147.11666,175
147.20678,13
149.12955,61
150.45812,21
151.11072,16
155.10693,808
155.15707,5
155.4258,8
156.08904,23
156.44525,8
158.66961,8
159.11696,62
159.40505,9
159.4321,18
161.13058,135
163.15042,61
165.12841,42
173.13121,8
173.47427,15
175.11206,30
175.14919,30
176.97224,6
177.12669,77
177.16427,62
191.14168,118
193.19745,97
199.14669,52
199.49488,36
199.52918,17
205.19534,16
213.16384,37
219.20929,207
219.38262,22
227.1793,36
231.17382,62
231.21301,123
233.22853,48
241.19097,37
241.21284,12
243.20814,37
243.23067,7
243.45735,10
245.22813,32
247.24136,258
249.14828,7
249.21103,14
255.20513,87
259.2218,56
259.24208,319
259.27745,24
259.37055,8
260.07229,6
260.24603,8
271.23493,47
273.25717,47
274.3914,15
274.88413,37
287.24203,42
287.27659,67
318.21,43
335.28904,42
343.21587,28
350.28023,25
353.08568,29
367.33574,607
367.40085,8
367.52682,8
367.83045,13
368.72759,16
368.76986,7
368.78768,6
369.20998,9
384.10423,40
385.11035,36
385.19312,42
385.24868,54
385.28587,168
385.34524,1000

Name: VITAMIN D3
Precursor_mz: 385.346492
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYSXJUFSXHHAJI-QWSSABAFSA-N
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Formula: C27H44O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 128
43.05378,99
57.06847,120
67.0529,42
69.0689,79
69.08412,13
71.08644,47
77.03855,35
77.05021,5
79.05463,115
79.24027,14
81.06965,147
81.24554,12
83.08538,153
83.15385,9
83.54404,24
85.06637,56
85.10062,68
91.05224,45
91.40678,42
91.43003,7
93.06889,84
95.08487,520
95.12134,21
97.10384,137
101.00287,48
101.05944,49
105.07108,107
107.08644,837
107.15088,9
107.31278,8
109.10209,73
110.10237,28
111.1174,99
117.06739,16
119.08459,31
121.09987,263
121.1402,7
121.9582,6
122.17483,15
123.11571,131
127.11161,780
127.1522,16
127.85059,9
130.65933,23
131.08515,140
133.1008,177
135.11901,98
137.09159,7
137.1333,212
137.15672,9
138.95778,14
147.11742,324
149.13081,75
151.11094,36
151.36306,13
151.44515,23
155.10514,170
157.09915,103
159.04273,13
159.11807,1000
159.18651,9
159.39953,13
159.67913,25
159.96783,11
161.08864,56
161.13404,73
161.37285,16
163.14947,56
165.16711,43
167.0858,22
170.05008,50
171.11626,28
173.13079,86
174.30079,17
175.14692,204
175.41099,22
177.12819,169
179.45159,6
189.16318,63
191.14617,41
193.08391,52
199.15159,29
200.17268,15
201.16123,50
203.49538,60
205.19379,29
215.17756,37
219.21197,113
220.21201,13
227.17618,81
227.21242,6
231.20523,16
233.18549,25
233.22793,17
243.13962,17
244.17553,54
245.22829,60
245.25203,6
247.245,116
255.21381,97
256.66001,13
257.22136,27
259.24411,275
259.30291,6
259.52988,19
259.66927,17
260.24235,32
269.22778,55
270.15415,7
271.24139,29
273.21701,81
273.25955,81
274.26031,79
276.97481,78
283.20421,28
285.25714,73
287.19434,30
299.27278,45
310.31517,30
311.27161,47
323.22864,17
350.46166,10
354.15003,29
367.26228,179
367.33123,174
367.84056,8
385.22845,35
385.28374,48

Name: VITAMIN D3
Precursor_mz: 385.346492
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYSXJUFSXHHAJI-QWSSABAFSA-N
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Formula: C27H44O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 100
38.5056,7
41.03719,71
43.05371,410
44.00655,28
53.10766,7
55.05484,424
57.06875,355
57.08413,29
57.09706,6
57.18421,24
57.53922,34
60.0804,282
67.05499,578
67.08577,17
68.05987,56
69.06946,670
69.10434,13
69.94434,24
70.73431,27
71.04982,290
71.06744,22
71.08539,66
78.04838,41
78.44036,35
79.0538,333
79.26504,17
79.39715,9
79.522,10
81.07027,745
81.10411,17
81.43088,14
83.0842,110
84.96012,51
86.09761,39
90.21494,73
91.05502,339
93.06972,923
93.21623,15
93.23679,33
93.26656,12
93.39748,28
95.08466,275
95.21243,12
97.03546,45
97.10072,162
105.07083,707
107.04908,148
107.08573,49
107.14189,17
107.5397,20
109.10043,569
109.19637,30
117.07046,266
118.07686,38
119.08645,87
121.10149,272
122.14795,16
123.1168,76
127.11306,274
131.08604,1000
131.14833,13
131.32473,19
132.08652,32
133.04979,147
133.10189,322
136.08278,78
137.13271,197
144.09521,22
145.09955,213
147.11548,237
149.13125,40
149.27981,8
150.87216,128
157.09817,67
158.10684,28
159.11728,920
159.1602,7
159.20861,28
159.32683,23
159.60327,10
161.13266,277
161.16105,25
163.07979,92
170.92999,46
173.41937,32
175.07498,165
175.14417,52
179.10498,31
181.07979,6
187.10863,38
195.07889,75
211.15017,45
214.16443,43
217.90698,56
226.9142,116
238.96348,72
269.18982,47
279.07086,134
352.0526,37
385.17395,76

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
45.98859,236
91.057,1000
91.10283,23
91.35507,52
91.3916,88
136.06251,751
136.07989,556

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
56.96732,91
72.93908,38
74.0522,58
74.0825,5
82.21683,10
91.05519,1000
91.18108,40
91.42815,6
109.99093,41
136.06174,18

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
41.03979,266
41.06408,10
60.98543,50
63.02388,317
63.04118,16
65.03967,1000
65.07038,21
65.73638,108
67.03038,136
71.93309,22
72.9388,159
87.9086,47
91.05566,643
91.08957,26
91.10615,10
116.63708,11

Name: 2-OXINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
SMILES: C1C2=CC=CC=C2NC1=O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 48
42.03886,23
42.65983,11
49.98844,15
54.93958,20
55.93455,51
58.03452,61
58.04983,6
59.03097,35
60.9877,22
64.97806,21
68.94092,16
70.94263,13
71.93021,86
72.02987,14
72.05043,100
72.93937,61
73.04533,67
73.94661,105
77.03798,24
79.02234,34
79.05576,15
80.4174,6
84.99619,26
86.04359,11
86.09826,63
87.95693,19
88.07886,25
88.93251,25
89.94213,41
92.90536,9
92.95077,24
92.98522,13
98.09792,27
102.01505,19
102.97827,16
104.95518,5
105.03346,73
105.93362,11
106.00624,72
106.03356,14
106.0661,196
116.05781,87
116.10662,8
116.95956,20
124.98799,34
133.96255,52
134.00627,7
134.06086,1000

Name: 2-OXINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
SMILES: C1C2=CC=CC=C2NC1=O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 80
40.97021,17
42.03824,48
43.03513,68
45.03364,19
45.97891,54
47.99381,44
48.96187,27
54.93882,24
55.93482,271
56.09425,16
57.24683,7
57.936,38
58.03446,82
58.06585,37
58.18493,10
58.36021,7
59.0309,112
59.99187,82
60.00661,8
60.98921,39
62.98213,140
64.92762,223
64.95507,40
64.97871,49
69.94244,76
69.96013,41
71.93003,108
71.94135,140
72.00912,48
72.05047,320
72.06814,8
72.938,7
73.04557,241
73.07464,8
73.94449,11
74.16875,13
76.16331,9
76.91998,11
77.0391,248
77.07521,8
77.37778,20
78.04864,28
79.02183,56
79.05538,1000
79.08347,22
83.9285,52
84.96127,79
86.09677,268
86.58949,6
88.1347,29
88.67968,17
89.12324,19
91.02149,36
92.90537,38
92.95004,115
92.97548,19
92.98255,93
93.48571,11
94.93332,32
95.23412,9
97.93868,18
98.9594,59
101.95112,87
102.04039,108
105.03447,590
105.05185,119
105.07199,11
106.00857,45
106.03193,107
106.06659,920
106.09931,14
106.3763,14
106.64674,22
116.05499,215
116.08968,19
116.52759,12
117.05706,54
127.07133,23
133.05051,77
134.06106,892

Name: 2-OXINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
SMILES: C1C2=CC=CC=C2NC1=O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
42.32233,6
43.03515,33
44.04914,47
44.0624,6
45.03411,25
45.97951,27
46.98728,64
51.02393,65
51.18644,6
51.93998,24
54.9381,33
55.93594,98
56.96694,16
58.0338,31
58.97915,19
59.05806,14
60.98689,73
62.99002,45
63.0235,140
64.62779,5
64.92757,57
64.95504,28
64.97849,111
66.04621,6
71.92932,30
72.04844,14
73.21127,8
77.03984,1000
77.07549,10
77.08638,7
77.36861,8
77.55249,6
78.04585,22
79.05551,131
81.9674,15
88.01734,18
89.03891,143
89.07403,11
90.04533,14
92.90257,33
92.99246,29
104.05088,23
106.06474,25
117.0574,13
134.05828,10

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
43.02292,9
51.02747,19
56.96942,51
65.04364,25
66.00284,8
67.05951,26
77.04458,388
77.07791,7
77.51127,7
93.04024,95
95.05556,1000
95.09305,19
95.10741,23
95.17514,5
95.1917,8
95.21586,10
95.28704,5
105.05249,7
121.00955,30
121.0351,185
138.95688,9
139.0455,61

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
41.0435,32
45.00165,75
51.02734,12
55.02542,18
56.97146,38
58.32249,8
65.04431,133
66.83581,27
67.06104,67
67.09148,5
75.463,8
77.04474,1000
77.07839,13
77.15277,6
77.20877,6
77.65823,5
77.95554,7
81.442,5
93.03988,283
93.07513,6
94.04675,37
95.05608,452
95.09379,9
95.63016,7
96.16755,6
121.03509,269
121.07568,8

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
39.02743,255
41.04294,194
45.00201,212
45.01512,7
45.0244,8
50.02016,54
51.02805,1000
51.05669,17
51.19621,5
51.22316,10
51.28044,6
51.31279,6
51.54994,12
56.96921,37
57.9407,23
64.00101,46
65.04432,588
65.0748,8
65.94557,27
66.04831,55
67.05968,49
76.03187,43
77.04461,740
77.07753,6
77.19655,6
77.20877,13
77.42569,13
79.02454,51
94.04738,96
111.39985,8

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
44.05154,43
55.93663,6
56.05294,8
69.07308,61
86.09962,1000
86.13482,25
86.14938,26
86.26891,6
100.93647,7
132.10372,9

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
41.04114,326
41.06415,6
43.05667,119
44.05161,985
44.07767,25
55.05634,44
55.93771,106
55.94874,48
57.05987,104
69.07317,1000
69.11897,18
86.09995,997
86.14931,9
86.54344,22
86.95451,44

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02522,354
39.96412,29
41.04054,243
41.06999,5
44.05207,1000
44.07806,19
44.08739,18
44.57556,19
45.03632,231
55.05855,129
55.93646,162
56.05256,403
56.08494,11
56.22402,29
56.35408,23
57.06083,484
57.09194,11
70.06746,75
72.9404,48

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
44.05154,43
55.93663,6
56.05294,8
69.07308,61
86.09962,1000
86.13482,25
86.14938,26
86.26891,6
100.93647,7
132.10372,9

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
41.04114,326
41.06415,6
43.05667,119
44.05161,985
44.07767,25
55.05634,44
55.93771,106
55.94874,48
57.05987,104
69.07317,1000
69.11897,18
86.09995,997
86.14931,9
86.54344,22
86.95451,44

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02522,354
39.96412,29
41.04054,243
41.06999,5
44.05207,1000
44.07806,19
44.08739,18
44.57556,19
45.03632,231
55.05855,129
55.93646,162
56.05256,403
56.08494,11
56.22402,29
56.35408,23
57.06083,484
57.09194,11
70.06746,75
72.9404,48

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
70.06484,1000
70.09714,21
70.11907,7
116.07041,325

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
43.05403,25
55.93385,8
70.06479,1000
70.11004,22
70.356,6
70.48034,7

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.03848,24
43.05373,40
53.0387,31
53.04752,12
68.04912,65
68.29104,7
70.065,1000
70.09597,27
70.31999,11
70.39868,10

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.04925,1000
44.07523,19
44.11235,14
44.28098,7
72.04417,57
86.07079,101
87.06881,7
92.00725,37
114.06632,948

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
43.02814,95
44.04903,1000
44.07463,16
44.17464,12
44.28561,5
44.4685,7
72.93892,10
86.0706,29
114.06557,183

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.02894,488
43.05428,8
43.34947,20
44.04907,1000
44.0617,189
44.0756,25
44.09164,8
44.19778,6
44.43836,14
72.80983,71

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
56.05184,28
56.94407,102
59.02969,30
68.98475,8
84.08305,1000
84.11824,18
84.13125,11
84.24926,5
84.28099,5
84.96123,70
85.06514,24
85.20999,22
90.94891,80
90.96816,6
95.0488,32
100.9343,261
100.96637,6
102.94753,30
103.0419,13
110.92355,52
128.95945,18
130.08879,366
147.00319,49
147.11333,21

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
56.05054,70
56.94344,97
59.02894,13
64.92859,21
68.98368,38
69.0594,15
72.93909,55
74.95352,35
84.08296,1000
84.11837,18
84.27159,11
84.96068,54
95.04935,27
100.93396,69
100.95733,9
110.92429,9
130.08634,7

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
43.04262,65
43.061,7
52.94955,43
55.05466,163
55.9352,123
56.05132,1000
56.08178,16
56.94324,384
56.97283,15
59.93174,36
60.93339,79
60.99397,22
65.07633,7
67.05328,20
72.93888,25
73.93641,19
84.08326,442
84.49374,14
101.04422,25

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
56.05058,1000
56.07851,27
57.01433,6
61.01132,267
61.12544,7
72.0016,8
74.0234,50
74.06124,107
75.02604,9
77.00577,10
84.04514,34
85.02953,26
87.0269,41
102.05554,204
102.52729,5
103.86521,9
104.0538,950
104.09374,18
104.20546,10
104.99931,26
130.94359,10
133.03332,491
133.0938,9
133.68778,10
150.06006,39

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
44.051,12
44.98034,26
55.93591,11
56.01131,7
56.05037,1000
56.07885,35
57.03511,22
58.99541,11
61.01179,630
61.05294,13
64.93893,7
74.02507,103
74.06172,23
74.99128,9
84.04486,32
87.02779,63
102.05491,21
104.05377,54
133.03348,10

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03936,46
43.05392,30
45.98736,55
46.03049,6
46.99543,66
53.03718,38
55.0431,43
56.05031,404
56.08923,9
56.16993,17
56.20433,7
56.26131,8
61.01144,1000
61.05302,13
61.19701,12
61.51267,19
72.00266,54
74.02332,26

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
35.47713,6
42.03436,59
43.05617,72
44.05116,502
44.07252,10
44.26876,5
45.32928,19
56.96624,94
58.06655,146
66.02002,271
67.93635,81
68.08181,17
68.9825,68
70.93298,21
78.95314,48
81.94932,7
93.04556,39
99.92866,53
99.94684,8
99.97282,100
109.97849,81
110.01086,304
110.07378,1000
110.11391,11
110.13032,8
110.31017,10
110.50504,8
110.5866,9
110.64142,9
110.68245,9
111.94383,45
115.01938,28
117.93996,38
128.4435,125
128.4866,6
138.95156,10
156.0272,38
156.0803,423

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
44.05144,881
55.93457,184
56.54687,40
57.92122,122
58.06669,590
64.92818,88
67.93729,277
68.93608,390
68.98411,938
69.11498,43
69.93791,263
72.93891,189
78.99816,40
79.98702,335
81.04655,387
81.07067,32
81.95315,103
82.16087,26
82.29005,14
83.06386,582
85.94538,60
86.94673,156
88.95532,618
89.00184,32
89.45578,351
89.50828,17
89.5219,12
93.04655,128
93.19835,113
95.06262,146
99.93743,259
105.77295,70
107.96143,274
107.98218,36
110.07267,1000
111.03285,19
111.05662,458
114.97397,122
120.94409,186
120.96314,34
121.22672,26
137.09045,315
137.1088,57
138.95261,676
152.08489,67
155.06493,489

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
44.05091,1000
44.07016,59
53.09675,19
53.93996,154
55.02045,216
55.93489,677
55.95742,23
56.96703,345
60.98628,425
62.98301,88
63.94346,637
64.9508,221
70.94419,534
74.93815,199
78.90248,38
84.78304,54
138.95194,101

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.01655,32
55.93501,5
57.0346,22
60.0814,182
72.93713,7
84.9583,28
85.02779,48
102.0907,30
102.32568,6
103.03897,160
131.95537,33
162.05453,6
162.08641,10
162.11268,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
43.01798,878
43.04407,14
43.05041,26
43.06849,26
45.05664,19
57.03331,548
57.06057,12
57.07362,17
58.06588,46
59.0729,128
60.08066,1000
60.12161,13
60.12971,8
60.22673,8
60.39879,9
60.43183,23
60.84313,14
71.9289,64
84.95865,65
85.02885,494
85.07877,11
85.11082,12
85.13647,18
85.22306,13
85.46381,14
86.65271,15
102.09102,673
102.12967,11
102.1443,9
102.18162,9
102.46985,12
102.75848,8
103.0393,901
103.07574,19
103.09338,9
103.28046,5
103.40762,14
104.08716,18
162.11239,693

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.0177,1000
43.0408,31
43.31972,16
44.0489,100
44.05697,23
44.22554,80
45.05684,96
58.065,848
58.10464,17
59.07286,310
60.07964,537
60.10612,10
72.79482,13
74.93031,90

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
77.03854,9
93.06928,8
103.05492,37
107.04968,24
120.08102,1000
131.04956,34
149.06,10
166.08686,57

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
77.03902,60
79.05477,55
91.05312,18
93.06998,70
103.05457,360
103.0932,15
107.04791,24
118.0659,13
119.07293,6
120.08104,1000
120.12289,36
120.15177,18

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
37.00607,7
39.0227,6
42.0333,12
44.99606,9
51.02316,58
65.03866,53
77.03862,1000
77.07215,34
79.05463,74
91.05425,195
91.09104,7
93.06896,10
102.04612,31
103.05475,370
103.09346,9
120.08082,44

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
77.03854,9
93.06928,8
103.05492,37
107.04968,24
120.08102,1000
131.04956,34
149.06,10
166.08686,57

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
77.03902,60
79.05477,55
91.05312,18
93.06998,70
103.05457,360
103.0932,15
107.04791,24
118.0659,13
119.07293,6
120.08104,1000
120.12289,36
120.15177,18

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
37.00607,7
39.0227,6
42.0333,12
44.99606,9
51.02316,58
65.03866,53
77.03862,1000
77.07215,34
79.05463,74
91.05425,195
91.09104,7
93.06896,10
102.04612,31
103.05475,370
103.09346,9
120.08082,44

Name: PROPIONYLCARNITINE
Precursor_mz: 218.1386841
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
45.0597,7
57.03547,14
60.083,155
85.03108,986
85.06602,32
114.06587,7
143.99982,6
144.10556,46
159.06822,206
218.14192,1000

Name: PROPIONYLCARNITINE
Precursor_mz: 218.1386841
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.04986,5
57.0358,36
58.06772,12
60.08293,58
85.03079,1000
85.06557,37
144.10626,21
159.06829,21
218.14253,11

Name: PROPIONYLCARNITINE
Precursor_mz: 218.1386841
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.04022,14
42.03495,16
43.01913,24
57.03586,210
58.06713,6
59.07513,55
60.08269,64
84.08427,68
85.03104,1000
85.08075,25

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
56.27807,209
60.04801,100
74.52427,45
101.04543,172
103.95545,191
114.06805,203
117.9664,37
122.53098,12
130.90434,79
130.94802,7
133.9152,73
134.02924,1000
134.38192,49
134.39404,7
141.47385,10
146.95922,35
149.00255,176
151.57111,27
151.92369,288
166.96782,34
171.24193,46
172.94571,263
176.95962,173
177.00526,69
179.02677,27
182.56748,94
186.96049,25
187.28375,43
205.12218,8
205.96948,113
207.0352,317
208.83644,81
222.8842,111
223.07699,83

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 48
55.13648,73
55.93718,161
56.96621,558
56.98699,9
57.00459,9
61.01144,324
82.98184,142
83.01663,7
83.66742,13
84.96236,270
88.02379,751
88.35368,15
88.7346,6
96.34415,14
98.06228,63
102.94853,39
102.96155,17
112.99573,362
122.96995,73
123.08168,103
130.59468,9
131.00387,1000
131.05835,9
132.06776,202
132.9036,76
133.90433,180
133.92178,186
133.94725,18
134.02973,479
134.38998,47
134.43428,11
134.88616,178
134.93433,9
135.01692,52
141.97023,33
142.90322,126
159.16305,50
161.9305,185
161.9718,19
167.04836,80
175.8879,168
178.87905,62
186.92444,90
186.95245,87
187.01299,54
199.54702,15
207.03273,176
208.97328,9

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
30.68767,79
40.94881,29
41.04002,147
44.05132,552
54.98697,337
55.01815,88
55.22546,103
56.02369,263
56.05031,405
56.07923,10
56.66404,12
56.96699,536
57.36983,91
57.989,106
58.99736,462
59.06938,247
59.99232,275
65.03968,147
67.0991,21
69.03413,153
69.93501,136
70.06618,213
70.08608,19
70.95878,287
71.04349,12
73.01352,189
79.05509,465
79.10023,18
81.04685,209
82.98212,923
83.01733,19
84.96152,372
88.02348,1000
88.21493,46
88.93881,229
90.90528,371
90.92788,22
93.90364,218
93.93107,21
95.06244,407
98.97566,148
103.9193,154
104.00076,60
104.99428,347
105.04162,25
108.91585,143
109.93714,111
109.96628,37
114.94787,110
114.96642,27
120.95561,207
121.07841,221
122.07874,95
129.07782,85
130.99133,279
138.91436,203
150.73772,39
155.39803,37
157.34028,21
217.29616,19

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
61.04276,6
67.05628,14
86.09795,15
97.04009,14
125.04955,31
139.05802,13
140.9522,5
143.02814,6
153.10626,8
167.05321,7
169.12473,13
184.56397,6
199.09847,7
209.07786,21
227.08696,1000
227.14302,17
227.47737,5
227.99875,6
228.43744,7
245.09861,368

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
55.05657,43
61.01318,21
67.05589,21
71.05192,37
73.01408,53
77.04016,29
82.02981,15
86.00662,30
86.06053,18
93.077,5
95.08776,12
97.04097,141
98.09818,16
105.07108,33
108.08365,8
121.06809,25
122.0969,25
123.0277,70
138.0397,21
139.05833,45
149.0744,12
151.08827,28
154.86845,15
164.05675,11
165.10503,25
166.07101,25
167.05423,143
184.08267,40
192.05006,23
199.09138,132
209.07405,58
209.52474,15
210.68309,7
225.75644,11
227.08739,1000
227.1419,20
227.38307,11
227.55074,6
228.0857,5

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 81
41.04009,378
41.06444,12
43.02034,237
43.03486,119
43.05167,11
44.98084,50
55.05629,296
55.07429,17
55.17246,6
56.01467,63
57.03337,34
59.05156,106
61.01251,137
61.04024,169
61.10478,29
65.04013,34
67.05782,54
68.05161,311
69.07148,237
69.09014,11
69.10347,11
71.05003,132
74.00567,74
74.06113,65
76.02207,77
77.04074,725
77.07353,13
79.05689,366
79.1254,57
80.23828,16
81.07207,227
82.02928,374
82.07889,5
83.05025,364
83.08927,8
85.01238,509
85.03994,56
85.06046,10
86.99255,148
87.03086,44
91.05552,200
91.10682,7
91.2639,12
97.0109,354
97.04181,1000
97.08136,6
97.11637,7
97.31208,10
98.04924,27
99.02685,133
99.06764,8
105.071,127
105.10915,12
106.0649,186
106.0911,25
108.07981,48
110.06434,32
110.99315,103
111.02848,386
111.05489,57
112.01983,96
115.05578,44
120.08189,151
120.12336,5
123.02827,484
123.06563,13
128.76222,16
132.09881,12
133.08913,233
134.01946,9
136.07848,31
137.03884,218
137.07339,68
138.0025,132
139.05882,230
149.04449,78
151.08797,132
160.90766,107
167.05264,51
186.04098,104
189.81782,43

Name: OCTANOYLCARNITINE
Precursor_mz: 288.2169344
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
57.072,7
60.08293,80
85.03082,433
127.11463,33
144.10459,11
229.14665,173
288.22237,1000

Name: OCTANOYLCARNITINE
Precursor_mz: 288.2169344
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
57.03551,11
57.07175,59
60.08296,157
85.0324,1000
109.10385,6
127.11453,59
144.10476,41
145.1254,6
229.1467,62
288.2201,106

Name: OCTANOYLCARNITINE
Precursor_mz: 288.2169344
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.04032,16
43.05584,9
57.03554,104
57.0718,151
58.06735,14
59.07519,9
60.08298,85
67.05653,8
84.08344,24
85.03169,1000
129.08136,6
144.10445,10

Name: DECANOYLCARNITINE
Precursor_mz: 316.2482345
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
60.08082,127
71.08601,6
85.02859,613
144.10191,15
155.14287,67
257.17473,354
316.25724,1000

Name: DECANOYLCARNITINE
Precursor_mz: 316.2482345
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
43.05412,6
57.03343,14
57.06997,25
58.06503,6
60.08091,405
67.05457,10
71.08565,42
81.07006,31
85.03243,1000
85.06315,146
85.09667,56
95.08514,37
137.13362,12
144.10176,106
155.14298,145
155.19066,6
155.20812,5
173.1536,16
257.17445,229
316.24811,483

Name: DECANOYLCARNITINE
Precursor_mz: 316.2482345
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03863,20
43.05387,118
55.05406,7
57.03331,182
57.06962,80
58.06525,23
59.07301,17
60.08068,209
67.05438,15
69.07014,10
71.08579,41
81.06986,23
84.08086,42
85.03148,1000
95.08521,32
129.07838,15
144.10164,37

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
44.05015,7
55.05407,180
55.93624,6
56.04984,84
58.10528,5
70.06417,8
72.07987,7
74.02418,101
78.99653,16
82.06518,748
82.09906,11
82.44328,7
84.08113,143
84.50575,6
84.95981,36
100.0761,296
100.11297,5
101.05838,7
116.93457,7
127.08833,14
128.07096,1000
128.11426,18
128.29924,6
132.08097,15
145.09734,141
146.08164,108
163.10793,155

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
42.03341,42
46.0283,23
53.03897,23
55.05436,720
55.08198,9
55.26554,6
55.9344,11
56.0496,585
56.07826,9
65.03886,13
67.05467,17
70.06442,9
72.98653,38
74.0241,176
74.09184,6
78.99801,10
80.05005,28
81.86008,7
82.06515,1000
82.10029,14
82.11468,12
83.04869,18
84.0811,66
84.95792,30
99.08989,6
100.07616,145
100.93168,10
103.03923,23
107.08673,12
109.106,16
110.23767,7
116.9313,19
128.0708,165
132.90752,7
134.89083,6
146.0808,16
163.10686,6

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
39.02327,28
43.04119,19
44.04777,7
46.02745,6
53.03876,42
54.03343,15
55.05449,1000
55.08312,14
56.04944,862
56.07791,19
56.09609,6
56.25147,6
56.60537,9
57.0327,18
60.98684,15
61.92775,24
62.98393,30
67.04128,54
67.05508,32
67.18261,6
68.04898,20
69.05683,9
72.08104,15
72.93969,30
72.98691,14
74.02223,6
78.03263,11
80.04966,70
82.06507,58
84.08024,21
84.95881,40
117.06035,11

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
44.04905,1000
44.07395,19
44.08455,10
44.40137,10
45.1475,7
72.07879,69
90.05481,126

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
44.049,1000
44.07528,10
44.47297,12
45.03231,38
59.96798,106
72.07891,22

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
43.01836,241
43.18476,39
44.04929,1000
44.0845,15

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.0385,26
56.04967,8
84.04451,1000
84.07951,34
84.10401,10
129.94963,6
130.04993,173

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
41.03814,189
41.06711,7
53.93895,17
56.04931,171
57.05738,28
68.04852,11
84.04419,1000
84.07845,27
84.11738,5
84.25071,7
85.15932,7

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
41.03837,332
55.01822,24
56.04941,1000
56.08974,12
57.05757,41
66.03253,136
84.04377,42
84.24112,23

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
60.98815,9
68.98202,23
70.06646,1000
70.09614,15
70.35046,9
70.51511,8
72.93853,18
86.09738,50
86.95606,22
88.91245,34
88.97178,10
105.03543,24
115.08554,68
116.07152,445
116.11238,7
116.12751,20
116.13859,5
116.39149,5
116.83989,8
133.09889,79

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
45.01391,21
55.93606,15
68.0503,30
70.0666,1000
70.1,13
70.11423,6
70.62202,6
71.0496,35
86.95374,31
89.02341,26
103.05458,9
105.03167,12

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
45.01585,50
68.04951,53
68.98199,88
70.06672,1000
70.09737,18
71.54431,15
71.61512,12

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
33.24452,10
43.01969,116
43.03167,7
45.03493,1000
45.06074,28
55.019,230
56.94345,267
60.98861,71
62.98369,150
62.9998,14
66.46314,18
68.98225,17
72.93736,23
73.02944,459
73.28688,19
73.42225,7
74.182,6
75.02844,33
77.00663,59
77.01882,9
86.9577,244
86.99216,6
89.00011,83
91.05495,48
100.93374,91
101.02549,368
101.06298,5
118.92386,111
119.01801,47

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
33.78425,67
43.0186,399
45.03441,1000
45.27325,18
47.96137,415
55.93708,355
56.94418,147
62.93008,344
62.98537,703
68.9825,80
72.93932,345
73.02926,462
73.50717,39
77.00672,232
86.95669,219
88.95383,163
91.05553,315
116.93462,128
116.99852,119
118.92926,143

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.99868,1000
55.01897,349
55.93666,195
56.94327,246
62.98587,146
63.03277,27
65.04137,238
72.93939,219
76.00429,184

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
44.04894,552
44.07528,10
44.1122,6
44.13126,36
45.27332,15
84.96008,542
84.9952,9
85.45712,13
96.99887,49
108.0103,887
108.04867,20
108.09517,19
108.23935,21
108.28008,21
108.75005,23
108.89867,12
126.02177,1000

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
40.96939,53
44.04933,1000
44.07447,19
44.09317,8
84.95933,310
108.01238,57
126.01679,44

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
40.96817,872
42.03252,269
44.04827,842
47.96606,325
56.96333,332
63.95815,507
64.96832,1000
65.29894,203

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
41.03833,32
42.96844,16
43.01912,1000
43.04432,16
43.06094,11
43.27861,6
45.03497,381
45.06048,5
45.21458,9
46.03844,11
55.01769,37
56.94325,33
59.01276,24
68.94479,15
69.03317,19
72.93838,7
86.95124,18
86.97427,19
87.04499,885
87.09382,12
87.10336,8
88.96747,19
90.17892,6
100.92912,17
101.00867,12
115.03916,930
115.0802,11
132.90053,20

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
41.04011,84
42.044,9
42.9288,7
43.01893,913
43.05389,13
43.51447,12
44.99877,73
45.03514,1000
45.06054,17
45.5517,11
55.01836,28
56.94384,87
59.01374,9
59.04997,6
69.03626,20
73.00405,37
73.0875,30
86.95232,26
87.04341,28
88.96985,34

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02379,95
41.03998,23
41.23628,9
43.01909,359
43.16134,7
44.99811,253
45.03486,1000
45.0682,14
45.20992,8
45.23324,10
45.30172,7
45.50711,7
52.03151,61
55.93582,105
56.16506,7
56.94348,182
58.03472,67
58.06671,69
77.03893,19

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.01738,22
59.07317,25
66.94382,6
77.03919,57
79.05463,29
88.94247,16
107.04943,1000
107.08962,12
125.05935,16
135.09841,13

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02304,21
43.01743,11
46.98758,7
55.01753,7
77.03869,142
77.33143,6
79.05431,72
83.04909,21
88.95337,16
95.05014,12
107.04967,1000
107.08823,11
107.10419,13
107.1322,10
107.18744,5
107.27379,6
107.56896,5
122.07032,20
125.06244,7

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
41.03794,44
43.01747,123
51.02305,485
51.06165,8
51.1735,8
52.02959,16
53.03941,79
55.01784,77
56.96428,51
63.02286,35
65.03874,16
68.02673,51
77.03897,1000
77.07199,15
78.04748,23
79.01593,21
79.05482,207
81.03376,15
107.04906,299
107.5077,5
135.56826,16

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
43.01718,178
57.0321,143
57.93474,72
60.98444,20
81.06898,85
98.93654,90
98.96247,90
99.04423,1000
99.09698,10
99.12812,21
102.93335,68
113.06133,94
113.09706,209
141.05648,305
141.1125,9
141.2037,19
159.02511,46
159.04655,144
159.06208,188

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
41.03862,76
43.01823,558
43.16218,41
44.9978,678
45.02524,23
52.94847,186
53.00171,647
53.93935,217
57.04022,81
57.93499,229
59.04662,270
59.89574,33
66.96371,53
67.48507,51
71.04962,651
71.0814,36
71.0945,15
72.93744,160
81.06985,102
85.02842,1000
85.05673,48
85.07903,33
98.96188,348
99.0436,661
99.06695,23
113.09809,246
115.26321,125

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
43.01859,462
55.01689,305
55.93457,609
56.25273,112
57.93449,237
81.07036,1000

Name: AMINO(4-HYDROXYCYCLOHEXYL)ACETIC ACID
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IMYYCZADDHYKLF-UHFFFAOYSA-N
SMILES: C1CC(CCC1C(C(=O)O)N)O
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
32.91729,5
51.94161,67
57.05504,127
57.07027,6
58.37867,7
59.07479,95
60.08303,84
61.01069,113
71.86295,8
82.06638,78
82.07894,18
82.10415,9
84.69664,5
85.03108,38
85.94847,30
89.96955,7
92.90354,84
92.9402,7
97.9297,47
100.07708,730
100.11406,62
101.05239,22
101.95208,18
103.1236,34
110.06099,24
110.09829,70
114.09127,60
122.98906,26
128.05024,98
129.07873,45
133.47306,13
138.09392,208
139.04012,35
139.05982,6
141.93885,52
141.96185,63
142.00121,5
144.10311,75
145.112,46
155.99636,41
156.10145,43
162.97306,51
169.83969,10
170.05259,62
174.11454,1000

Name: AMINO(4-HYDROXYCYCLOHEXYL)ACETIC ACID
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IMYYCZADDHYKLF-UHFFFAOYSA-N
SMILES: C1CC(CCC1C(C(=O)O)N)O
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
30.30581,5
36.62668,8
40.65139,14
43.01991,120
43.05648,5
51.94106,199
55.05582,216
56.94471,211
57.03334,91
58.06662,160
60.04535,120
62.99138,71
63.92963,24
63.94075,8
70.0664,52
78.98777,34
80.0495,64
82.06711,309
82.10573,7
85.0302,121
97.94887,25
100.07763,1000
100.11582,6
100.14278,8
102.09247,7
103.91526,79
106.03755,55
110.09834,319
110.1424,9
110.52811,18
111.01839,87
117.00593,8
130.99252,186
174.11507,98

Name: AMINO(4-HYDROXYCYCLOHEXYL)ACETIC ACID
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IMYYCZADDHYKLF-UHFFFAOYSA-N
SMILES: C1CC(CCC1C(C(=O)O)N)O
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
45.00234,37
50.97395,609
50.98871,35
51.00111,25
51.94118,328
55.05666,197
55.93664,291
58.06716,1000
58.98999,188
67.04314,965
67.05939,99
67.07695,30
72.93915,52
80.05086,98
82.06868,378
91.12218,82
91.98782,64
100.07709,345
102.93322,294
103.05589,396
103.0966,24
109.0303,53
111.68341,74
115.05168,336
124.38799,20
128.0498,78
128.32503,158

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.01769,146
46.02913,90
60.0444,28
70.02937,123
74.02396,338
74.05493,8
74.15048,7
88.04011,833
88.07609,20
88.08933,14
97.99559,37
113.96317,5
116.03444,292
116.97434,15
130.04969,159
134.04578,1000
134.09001,29
158.0457,153

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.01789,330
43.05284,6
46.02868,251
58.98775,18
60.04542,30
70.02956,263
74.02411,1000
74.05722,30
74.06962,15
88.03989,675
88.18872,5
90.4831,46
97.9932,17
98.02386,66
99.00787,57
116.03414,152
130.05174,37
134.04554,129

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
42.92044,7
43.01803,1000
43.04265,28
43.05286,18
43.08713,9
43.11646,13
43.23082,10
44.99646,50
46.02867,253
46.29933,22
53.48349,19
60.04183,23
70.02936,237
70.14288,6
70.1806,10
74.02464,342
74.06042,38
88.04105,36
88.53344,5
99.01101,45
102.95243,17

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 48
65.03888,22
72.93961,18
77.0385,22
78.05526,19
85.94627,27
86.95291,24
90.03221,25
91.0548,76
95.04775,92
97.97017,47
100.02952,9
101.00201,8
103.95491,30
107.04995,20
117.9362,11
117.97941,14
119.04945,286
119.08288,7
121.06008,6
123.04446,318
123.11027,5
123.16832,9
123.42974,8
123.57721,6
125.07665,19
131.94973,16
136.07635,1000
136.11932,13
136.17418,17
136.53114,7
136.65704,7
136.73829,5
136.86756,9
138.00079,9
140.96211,29
142.51632,21
145.93049,19
147.04385,159
147.30423,8
163.92089,24
163.97821,11
164.03273,11
165.05505,704
165.10274,9
165.87139,10
167.0774,8
172.43776,17
182.08376,71

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
53.93895,11
55.05258,34
55.94448,27
56.94183,30
57.07367,7
65.03903,50
72.93622,23
73.94367,31
77.03858,150
78.98687,40
79.02111,18
79.05509,27
84.9605,36
90.80002,9
91.05483,1000
91.0905,12
91.22433,8
93.06928,37
94.0657,17
95.04845,270
95.22667,6
95.77326,7
97.96679,22
103.05472,29
104.66235,12
107.0486,50
109.06507,19
112.96896,22
118.06638,37
118.92954,8
119.04924,716
119.83213,5
121.06413,27
122.94963,75
123.04462,523
123.08179,7
129.40788,8
132.90148,20
133.90481,14
134.06248,44
136.07581,698
136.45968,21
136.93682,13
141.00366,15
147.04617,105
147.2199,7
165.05298,52
167.07289,102
180.07708,26
182.08167,53

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
39.02202,32
45.0328,28
51.02237,78
51.93942,10
54.94522,42
55.01756,51
55.93484,32
56.96473,35
57.93433,10
60.98498,26
65.03855,284
67.05454,35
72.02028,7
72.93734,5
75.02234,14
76.99545,6
77.0388,578
77.07171,6
77.54216,11
79.05491,14
80.04705,10
81.07025,19
91.05427,1000
91.08981,12
91.10539,10
91.19779,6
91.22772,6
91.7354,6
92.06371,41
94.06368,13
95.0489,147
95.97096,14
99.93609,9
102.04452,14
104.00911,12
104.04826,12
107.04956,84
109.06239,11
117.05774,45
117.63234,6
118.06321,15
118.24744,12
123.04188,17
166.0595,11
167.07186,26

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
65.03879,12
69.04481,7
77.03926,24
81.07008,22
91.05388,440
91.0895,5
95.04869,127
97.96858,17
103.05378,9
105.03474,9
107.04733,12
108.05147,9
109.06593,20
119.04907,794
119.08892,10
119.10744,6
119.27987,5
121.06414,11
123.04397,640
123.08142,14
137.05964,1000
138.95161,7
140.06928,7
141.95763,9
147.04362,245
165.05401,159
181.02016,6
182.9019,5
183.03783,9

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
39.02259,9
51.02263,10
55.01779,8
56.94251,5
59.93068,7
65.03839,45
67.05385,11
69.04368,12
77.03864,201
79.05439,6
81.06989,37
91.05403,1000
91.09076,16
91.10436,11
91.11462,5
93.07043,15
94.04086,16
95.04889,416
97.96918,7
103.05356,38
107.01424,6
107.04906,33
109.06638,27
119.04908,469
119.09145,7
121.06395,6
123.02181,6
123.04407,276
124.97159,5
137.05943,69
138.90815,6
147.04318,19

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
39.0222,18
41.03824,32
43.01697,28
51.02281,118
53.03917,6
55.01708,17
55.93275,6
56.94202,5
63.02224,9
65.0384,688
65.06894,12
66.04551,28
67.05392,51
69.04397,13
75.02207,17
77.0385,1000
77.0857,10
78.04206,11
79.05332,44
80.061,5
81.07117,8
89.03717,10
91.05372,709
91.08986,9
91.61267,6
94.04099,49
95.04922,118
103.05468,33
107.01172,14
107.04835,80
108.05556,6
119.0465,24
122.03688,11

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
42.0249,162
42.03775,9
56.9563,37
70.01884,63
70.03623,6
72.06991,30
76.33999,5
78.00299,103
79.01334,22
81.94846,14
81.95937,6
84.94943,22
88.02913,1000
88.06599,8
88.07842,5
88.17624,14
88.51887,13
88.84268,7
88.87561,6
98.01644,32
99.9581,44
100.4363,50
106.97131,39
107.96701,57
108.03065,19
108.04562,33
115.96028,17
120.98167,5
121.90318,33
123.64383,7
123.96379,32
124.99072,13
131.05838,15
135.37682,9
137.93092,35
138.67103,5
139.00324,20
139.99665,10
140.93255,50
143.06758,7
144.94412,28
145.97681,38
147.47009,9
152.95118,24
153.8979,9
157.88351,11
157.98094,14
158.02004,33
163.93982,11
167.89582,15
167.94644,9
167.98823,28
168.30238,5
185.998,31

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 69
42.02494,911
42.05071,23
42.12562,13
42.19105,11
42.26557,8
42.59606,27
44.04671,101
44.48064,5
50.70614,5
55.9256,92
56.95441,117
57.92831,61
60.03393,35
60.91822,20
62.00912,203
62.92173,5
62.9797,235
67.21536,7
67.94474,52
68.01064,74
70.01894,159
70.21666,34
78.00112,39
79.01107,119
80.29744,25
81.98474,64
82.94711,44
84.95295,7
87.65463,13
88.02881,1000
88.08459,12
88.15482,6
88.5483,13
93.90449,28
96.98559,69
97.00742,7
98.90874,37
98.9251,55
98.96459,60
99.94818,43
99.98698,12
100.95493,83
102.91992,11
105.89165,25
106.05267,11
106.91358,39
107.96896,109
108.03398,43
111.00539,72
118.8977,42
118.91701,47
121.89854,12
124.51746,6
125.90918,11
126.00885,110
126.03818,13
130.0529,44
134.90734,25
135.93905,127
137.93325,196
138.00263,25
140.93122,91
143.06741,33
150.92837,18
151.85624,14
153.92466,24
155.06816,41
155.09335,8
169.99724,21

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
33.29808,6
38.95371,53
40.96058,87
40.97432,6
42.02489,1000
42.05108,16
43.00795,45
43.35687,13
46.98583,209
49.95344,26
54.63109,25
54.97616,61
57.92528,68
58.05569,50
58.31643,22
59.92152,161
60.77159,15
60.9205,123
60.99937,80
62.00982,41
62.91965,72
62.98009,271
63.08447,27
63.10655,8
63.98659,95
64.9614,55
66.9765,137
67.97242,29
68.00117,34
68.09858,11
68.94233,396
68.97095,8
68.98493,91
69.00703,134
70.01912,74
72.06928,82
79.97099,97
80.96204,21
81.19643,13
81.95308,40
81.98563,193
84.27044,10
97.62066,38
97.98122,111
98.9514,134
98.97417,63
99.93203,178
102.90388,59
107.96462,14
117.90222,85
120.91449,69
121.90619,10
121.94075,12
122.90933,189
123.64268,8
125.90881,131
135.93563,60
137.93598,41
168.37903,6
184.49778,12

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
60.08312,197
85.03107,1000
144.10456,31
145.05218,169
204.12609,979

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
43.01953,12
57.03561,14
58.06757,11
60.08322,89
84.08338,7
85.03135,1000
144.10508,24
145.05236,15
204.12669,15

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
41.04054,7
43.0197,158
43.05466,5
44.05112,12
45.05916,15
57.03568,178
58.06753,69
59.07545,16
60.08338,82
84.08367,68
85.031,1000

Name: PENTANEDECANOIC ACID
Precursor_mz: 243.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(=O)O
Formula: C15H30O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 74
41.03921,45
43.05395,239
53.99995,7
55.05446,90
57.03258,42
57.06934,445
69.06954,206
71.04969,46
71.08544,274
71.17537,5
71.28164,7
75.0433,24
81.06847,13
83.04771,46
83.08724,100
85.10207,210
86.95514,61
89.05818,97
91.004,17
95.08448,65
95.47501,6
97.10096,52
103.07576,158
103.13179,5
107.0846,30
107.25417,8
109.10278,29
111.04227,14
113.09401,47
114.09758,11
114.97478,25
117.09073,99
121.02811,23
121.0994,11
122.0634,14
125.09644,50
131.1045,7
135.1192,12
137.09237,20
145.09972,33
145.12453,26
149.13074,24
149.40287,7
151.14822,29
153.90442,8
159.13774,143
163.14562,23
163.67636,13
169.10289,26
170.99472,26
171.7396,7
172.98993,33
173.15007,27
177.16452,44
180.86872,23
183.02562,5
183.13874,25
185.07161,22
190.13045,12
193.15603,54
194.16204,6
199.13236,38
201.18595,58
211.02427,19
211.18589,33
211.39716,8
212.87679,26
215.0098,13
242.62983,16
242.98192,28
243.0604,16
243.13671,38
243.17563,94
243.23268,1000

Name: PENTANEDECANOIC ACID
Precursor_mz: 243.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(=O)O
Formula: C15H30O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 73
41.03851,484
41.06271,10
41.07384,7
43.01735,54
43.05354,1000
43.07948,16
43.08885,10
43.0957,6
55.01662,144
55.03153,11
55.05413,462
55.08282,10
55.27651,23
57.07019,779
57.09966,17
57.29941,15
68.05693,58
69.06978,168
71.03001,97
71.06178,6
71.08575,237
71.64585,9
72.05043,54
75.0418,86
81.06797,130
81.10371,9
81.11413,6
82.07342,79
83.05539,7
83.08483,180
84.08547,39
84.10695,5
85.06309,125
85.10103,217
89.06025,149
95.08534,63
97.06292,61
101.06023,35
103.07245,102
103.31193,7
111.07798,69
114.98515,36
119.08353,27
121.06108,30
123.08331,67
135.86986,57
137.13223,24
138.94894,9
140.89407,34
143.37864,7
149.09728,16
149.13172,28
153.07489,14
153.90397,24
155.96923,30
156.98145,25
159.08132,11
160.98026,12
166.95105,10
167.9223,87
168.87072,34
173.14977,31
190.93855,35
201.0452,88
210.9862,64
211.19047,52
211.21115,10
211.32628,15
225.16934,13
226.18634,28
243.11724,17
243.17584,84
243.21522,76

Name: PENTANEDECANOIC ACID
Precursor_mz: 243.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(=O)O
Formula: C15H30O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
35.40716,11
40.96945,50
41.03829,300
42.04249,12
43.05414,835
43.08657,6
43.25282,7
43.46855,29
45.03332,20
47.01287,47
49.94523,53
55.05317,642
57.0321,153
57.06954,1000
57.11014,18
57.12066,5
66.06759,30
67.05407,409
69.0688,142
69.11072,7
71.04928,68
71.57652,18
77.03992,149
84.95994,162
85.17788,8
89.0569,112
93.03196,131
93.05454,9
95.41278,23
96.94036,42
97.10034,37
107.89304,27
119.23035,7
122.9712,67
124.99069,60
153.0676,120
162.87715,30
180.73856,10
228.06198,41
241.09497,29

Name: 3-METHYL-2-OXOBUTANOIC ACID
Precursor_mz: 117.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
SMILES: CC(C)C(=O)C(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
40.9652,31
57.06579,10
59.02252,5
60.98276,23
71.9236,13
72.98185,28
73.04418,11
75.03903,9
84.95492,878
84.99009,16
85.09583,5
85.68665,6
88.92684,5
88.94663,13
89.03235,25
90.04041,21
90.40755,6
116.04203,6
117.05218,1000

Name: 3-METHYL-2-OXOBUTANOIC ACID
Precursor_mz: 117.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
SMILES: CC(C)C(=O)C(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
40.96537,433
40.9895,9
41.03367,24
43.02975,39
45.02882,67
56.95904,26
59.0242,22
59.92286,6
60.93388,20
60.9819,82
63.01751,15
63.54544,12
64.02793,23
71.92406,111
72.98274,37
73.03943,28
84.64126,7
84.9548,501
84.9897,6
85.20162,6
89.03307,499
89.07008,10
90.04142,1000
90.07751,13
90.10051,8
91.04946,36
115.0483,43
116.12772,8
117.05225,955

Name: 3-METHYL-2-OXOBUTANOIC ACID
Precursor_mz: 117.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
SMILES: CC(C)C(=O)C(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
40.02543,86
40.0427,5
40.96552,562
40.9895,11
50.0095,56
51.3277,22
54.02992,119
56.93827,41
56.96057,301
56.99002,12
57.00288,10
57.17812,23
57.92958,117
62.01741,5
63.01787,374
63.05335,11
63.2577,13
63.94773,21
64.02685,102
70.97507,97
74.01076,42
74.08222,34
75.01873,70
88.62568,12
89.03318,1000
89.07389,21
89.22527,11
89.26804,16
89.31638,9
89.33677,19
89.43586,6
90.04117,144
116.04591,58

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.93436,18
84.96084,18
85.96311,11
90.04758,14
91.05537,128
117.35404,11
118.06571,1000

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
40.0259,24
44.99173,35
45.03355,13
51.02243,23
58.0648,43
64.03128,25
65.03914,17
65.09297,14
65.23896,7
89.03833,30
90.04301,78
91.05465,1000
91.09212,14
91.10522,13
91.13148,15
91.2851,5
91.38066,10
91.975,13
116.05588,54
116.07757,8
117.05772,226
117.08684,7
118.06576,903

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
39.023,219
41.03886,157
41.052,10
51.02362,10
53.27771,36
55.93322,23
58.06553,220
62.28842,8
63.02275,157
64.02614,83
65.0391,1000
65.08062,7
65.11924,13
65.38652,5
65.51586,12
73.84543,5
78.03516,41
83.84014,6
89.03914,197
90.04296,418
90.07451,12
91.05506,852
91.09097,15
91.17815,7
91.78302,5
116.05816,57
116.0888,7
116.8801,10
117.05561,32
117.66312,11

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.06554,45
59.0732,102
118.08672,1000

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
42.03335,7
43.04063,8
58.06535,1000
58.09428,39
59.07312,881
59.1024,35
74.05896,6
118.08704,341

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
42.03336,16
43.04171,40
44.05042,22
56.04956,10
58.06527,1000
58.09431,38
59.07347,23

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
53.03895,12
55.01884,6
58.9878,19
65.03906,23
69.03232,6
79.05353,26
80.99198,5
81.07025,30
90.48332,28
91.05433,200
97.99496,32
109.06588,59
119.04928,103
137.0603,1000

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
39.02263,40
41.03865,47
43.01774,11
51.47641,87
55.01669,20
58.98832,213
59.01734,7
65.03881,1000
65.0692,23
65.25697,7
65.46955,8
66.04207,22
79.05466,84
79.07099,6
81.03472,10
81.0701,97
90.48291,10
91.05451,977
91.10463,14
94.04004,8
102.95134,11
108.05526,12
109.02777,15
109.0642,71
119.04808,102
136.31497,5
137.03908,23
137.05988,509

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
38.01553,12
39.02269,239
39.04642,6
39.96166,24
41.03905,121
46.99416,16
50.0148,17
50.97235,57
51.02263,99
51.47552,38
51.58148,6
53.03769,10
62.01366,30
62.98968,24
63.02323,81
63.22399,6
64.03206,6
65.03887,1000
65.08156,16
65.08877,7
65.28235,15
66.04535,15
67.01923,8
75.02333,6
77.03811,16
79.01831,20
89.03744,25
91.05505,112
91.23749,6

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
53.03895,12
55.01884,6
58.9878,19
65.03906,23
69.03232,6
79.05353,26
80.99198,5
81.07025,30
90.48332,28
91.05433,200
97.99496,32
109.06588,59
119.04928,103
137.0603,1000

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
39.02263,40
41.03865,47
43.01774,11
51.47641,87
55.01669,20
58.98832,213
59.01734,7
65.03881,1000
65.0692,23
65.25697,7
65.46955,8
66.04207,22
79.05466,84
79.07099,6
81.03472,10
81.0701,97
90.48291,10
91.05451,977
91.10463,14
94.04004,8
102.95134,11
108.05526,12
109.02777,15
109.0642,71
119.04808,102
136.31497,5
137.03908,23
137.05988,509

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
38.01553,12
39.02269,239
39.04642,6
39.96166,24
41.03905,121
46.99416,16
50.0148,17
50.97235,57
51.02263,99
51.47552,38
51.58148,6
53.03769,10
62.01366,30
62.98968,24
63.02323,81
63.22399,6
64.03206,6
65.03887,1000
65.08156,16
65.08877,7
65.28235,15
66.04535,15
67.01923,8
75.02333,6
77.03811,16
79.01831,20
89.03744,25
91.05505,112
91.23749,6

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03892,27
65.04278,38
66.04893,29
77.04095,183
92.05115,62
93.05842,49
94.06799,1000
94.10569,24
94.24513,6
120.04766,819
120.09004,22
120.11658,6
120.13313,15
120.2848,7
120.48225,8
121.03197,8
121.05142,9
138.05839,855

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
51.02533,69
65.04115,257
67.05709,34
68.05162,10
77.04149,1000
77.0743,32
77.13221,7
77.1638,14
77.6733,6
78.13334,6
78.32082,6
92.05304,710
92.0886,17
92.10332,11
92.13862,7
92.3157,11
92.47726,5
92.66709,6
92.72992,7
93.03565,36
93.05858,141
93.14453,8
93.16853,9
94.06798,735
94.10667,14
94.25863,8
94.31261,7
94.40347,7
103.01998,26
120.04766,947
120.08879,22
120.18895,8
121.03218,67
138.05822,153

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02499,148
39.4935,6
41.04124,27
44.99836,14
50.01667,24
51.02537,293
51.05369,6
54.03595,13
65.04128,1000
65.07169,30
65.11685,8
65.46741,8
66.0354,14
66.04905,120
66.06726,7
67.04574,5
75.0268,22
77.04137,281
78.036,28
92.053,218
93.05921,91
94.06674,13
120.04543,6

Name: INDOLE-3-CARBOXYLIC ACID
Precursor_mz: 162.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
65.03854,6
89.03839,17
91.0549,22
116.04998,85
117.05621,10
118.06519,1000
118.12192,32
144.04481,548
144.09095,18
162.0548,220

Name: INDOLE-3-CARBOXYLIC ACID
Precursor_mz: 162.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
51.02177,6
65.03873,20
84.95885,20
89.03898,232
89.07452,6
90.03336,6
91.05448,799
91.0914,27
116.04944,1000
116.09081,31
116.10623,31
117.05737,233
118.06553,889
118.122,15
118.13387,5
118.15579,6
144.04497,353
144.08897,11

Name: INDOLE-3-CARBOXYLIC ACID
Precursor_mz: 162.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02268,36
41.03885,7
51.02284,11
62.01451,10
63.02285,116
64.01665,9
65.0388,277
65.06933,7
76.03052,5
77.03761,21
78.03582,11
79.05463,15
89.03867,1000
89.0752,32
89.08919,31
89.12956,5
90.0468,171
91.0545,638
91.09079,20
92.04843,5
116.04993,131
117.05739,231
118.06476,39

Name: HORDENINE
Precursor_mz: 166.1226401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
46.06524,41
77.03861,14
91.05378,12
93.06983,22
103.05412,16
121.06473,1000
166.12256,339

Name: HORDENINE
Precursor_mz: 166.1226401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
46.06506,29
51.02237,7
55.01747,16
58.06516,13
77.03862,201
77.07169,7
91.05417,116
93.06972,218
93.10628,6
103.05423,190
103.09314,7
121.06479,1000

Name: HORDENINE
Precursor_mz: 166.1226401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03849,7
46.0653,12
51.02267,119
53.03895,13
55.01731,18
58.0657,14
65.03895,55
77.03876,1000
78.04611,17
91.05449,223
91.09102,8
93.06951,43
94.04047,18
102.04618,14
103.05478,153
103.09347,6
121.06513,12

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
52.03109,7
69.05996,16
92.02318,12
93.03366,9
95.04979,64
95.08384,5
106.94312,6
107.04982,36
108.02007,22
109.02895,8
109.0993,5
110.0364,9
123.04487,77
123.78958,5
125.05794,39
139.01572,7
151.03994,1000
151.0865,20
151.11705,7
169.04974,113

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.03792,23
43.01851,20
54.03776,23
55.01818,23
65.03902,268
65.0694,7
65.29102,7
67.05517,80
77.03897,78
78.04503,8
79.0523,29
80.02509,38
80.09044,13
92.02641,76
93.03358,70
94.00666,5
94.04306,6
95.04958,1000
95.08769,15
95.30143,5
95.3321,7
107.0494,50
107.16223,8
108.02145,182
109.063,6
110.03776,18
123.04518,537
123.08732,11
123.46533,6
125.06038,65
151.03944,635
151.08608,11
151.11985,5

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
38.01411,23
39.02333,112
41.03893,334
41.06097,9
41.11219,8
43.01846,16
50.0151,221
50.03126,13
50.04264,5
51.02246,128
51.03868,12
52.031,1000
52.06977,18
52.09232,10
52.10238,7
52.18016,22
52.28815,12
53.00205,77
55.01787,53
55.38619,11
60.93792,21
63.02302,24
64.03139,114
65.0393,222
65.06941,6
66.04685,137
66.07672,6
67.05495,98
68.99795,95
77.03861,92
77.43845,32
79.01827,20
80.02577,268
80.58245,14
81.03247,77
81.06671,5
81.12895,6
95.04962,596
95.30143,11
95.65786,7
96.05605,12
107.18367,14
108.02092,941
108.0775,15
108.78032,22

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
69.03283,6
117.05715,9
118.06595,10
130.06547,54
143.07263,10
144.08085,51
158.09739,44
168.08121,89
186.09201,1000
204.10198,281

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
41.03821,7
43.01764,21
45.03355,17
55.01761,176
69.03374,15
73.02823,9
103.05422,13
115.0533,11
117.05874,143
117.0995,5
118.06585,33
127.05256,6
130.06528,974
130.10832,38
131.07249,23
131.08583,12
132.08163,25
141.06839,6
143.07309,73
144.08065,652
144.12667,22
144.14428,24
156.08142,7
158.09682,347
158.16172,9
167.07356,67
168.08102,445
168.12986,14
169.08315,5
184.07721,6
186.09171,1000
186.14314,40
186.16346,38
204.10162,8

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.03843,10
43.01738,38
45.03327,19
51.02242,8
55.01809,228
55.04685,8
73.02775,6
77.03871,92
89.03851,48
90.04681,59
91.05406,85
101.03734,9
102.04574,8
103.05448,154
115.05492,82
116.04883,20
116.0616,43
117.05825,323
117.09808,12
117.12732,5
118.06547,12
126.04496,5
127.05457,70
128.05101,50
130.06524,1000
131.07384,11
142.06359,17
143.0732,137
144.08072,141
156.08013,10
158.09737,8
167.07326,76
168.08051,25

Name: PALMITIC ACID
Precursor_mz: 257.2475063
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 96
35.15156,8
35.3145,15
41.10982,20
43.05284,151
46.01814,8
55.05435,270
55.07549,12
55.09355,5
57.06991,174
57.19721,23
58.95842,13
62.22246,10
69.07053,383
69.09584,9
71.08662,379
71.35282,31
71.61292,24
75.46648,10
79.1125,54
81.93547,25
83.08446,209
84.95962,30
85.1014,800
85.15263,11
95.08487,229
97.06658,31
97.09908,203
99.74473,10
103.07607,538
103.11465,16
103.35826,8
111.04286,72
111.11902,171
117.09391,183
118.3797,15
118.95885,17
123.84386,15
129.05804,22
129.11523,7
133.08611,171
133.22607,5
135.11777,54
137.13264,59
137.87428,12
147.11461,134
147.14002,7
149.13202,217
153.12908,59
156.91258,85
159.12141,106
159.14748,26
159.30096,13
161.13501,9
162.87745,24
163.14821,66
165.09281,53
165.10619,33
168.0934,89
169.08192,67
170.0147,137
170.07741,5
173.13191,123
173.15715,16
175.14478,107
179.61038,14
187.14737,47
195.88983,79
198.01051,116
209.18693,83
209.20562,11
210.90243,232
211.16522,10
219.20433,114
221.15029,133
225.01268,136
225.16456,113
225.89116,56
226.97203,50
229.43401,15
231.02098,17
232.97393,5
237.22061,209
239.02177,20
239.1992,72
239.23141,6
254.43884,20
255.2468,88
256.26158,166
256.34907,10
257.00144,151
257.06175,152
257.11676,83
257.15104,132
257.19563,261
257.22338,282
257.24834,1000

Name: PALMITIC ACID
Precursor_mz: 257.2475063
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 90
32.7487,10
33.80905,13
41.03819,318
41.06304,19
43.01666,202
46.0645,133
57.07042,1000
57.10002,36
57.16834,9
59.04931,134
61.57728,5
67.05543,145
69.07041,574
69.11606,8
71.08454,147
71.10214,14
72.08751,279
72.10873,20
72.13266,9
75.04508,128
75.06551,42
83.04877,103
83.08512,187
83.10336,10
84.96024,85
89.06109,113
89.66792,19
91.05194,168
92.26278,7
95.07142,77
95.08472,180
95.10933,17
98.9447,35
98.98321,25
103.05115,25
105.0686,71
107.05047,86
115.05754,223
121.79521,17
124.12019,92
126.09242,186
126.12214,12
128.97377,131
130.12494,67
133.06177,22
133.14988,37
135.11789,402
135.16179,9
137.09286,62
144.09231,178
147.57418,5
148.11921,85
153.90035,46
153.93501,5
155.08393,65
160.43005,19
165.09162,89
166.96481,73
168.92476,7
170.01042,192
171.98319,18
173.15454,49
182.48111,26
182.64539,30
187.14892,229
187.17768,19
187.20085,17
191.08576,212
191.16237,8
192.93914,328
193.04508,114
196.99533,49
210.15157,41
210.17668,18
214.90809,21
222.06248,40
225.03939,20
229.02921,82
229.0503,53
229.19182,152
229.2188,10
238.91971,18
240.2267,91
255.04673,225
255.35975,18
257.06369,112
257.09497,85
257.15007,111
257.19,104
257.2273,79

Name: PALMITIC ACID
Precursor_mz: 257.2475063
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
39.70288,14
40.9696,162
41.0389,289
42.04418,274
43.01701,607
43.05372,1000
43.19646,68
43.20788,57
45.02216,517
45.03369,577
45.05911,23
51.94182,77
53.03934,624
53.07233,17
55.01796,448
55.04436,32
55.05353,713
57.06869,231
57.9354,80
69.07011,360
73.06258,347
73.10658,14
79.05515,449
80.04965,138
84.95715,135
89.22427,34
91.05159,122
102.09072,289
107.05064,276
108.08956,225
109.9605,117
119.87399,85
122.0332,197
128.06296,370
128.67734,14
130.06463,177
133.02967,372
135.02534,102
137.02687,23
140.92281,255
141.07157,434
144.93939,68
148.98812,510
150.69303,26
159.1168,55
159.97713,109
162.94389,101
165.25872,103
171.08067,184
179.84512,148
200.03002,460
213.0684,250
213.10865,15
228.15762,40
230.34582,135

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
120.06441,10
176.07644,5
295.11381,1000
296.11667,24
313.12283,7

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
120.06339,15
176.07694,22
295.11395,1000
296.1174,20

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
81.06101,12
92.06672,27
106.05865,42
108.07443,78
120.06334,778
120.10456,26
120.12015,18
133.06814,5
134.05435,30
148.08217,13
176.07685,1000
176.12701,32
177.07878,17
250.09127,6
267.11713,12
295.11368,505
295.17787,15
295.22092,7
296.11859,29

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
30.03191,12
44.04716,328
44.07454,6
44.23661,7
64.96558,26
78.97995,10
84.95622,7
108.00679,472
108.06132,9
126.01665,1000

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
44.04738,1000
44.08236,19
44.12403,9
45.03175,25
45.26678,8
64.96713,27
108.00309,11
126.0169,60

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
42.0307,44
44.04756,1000
44.07326,25
44.12864,23
44.20254,8
45.05473,58
64.96544,291
64.98747,17
80.95924,22

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
55.94442,13
58.06468,47
72.08035,1000
72.11185,22
72.12606,22
72.49641,6
72.93557,27
75.09188,69
83.94122,25
84.08239,25
100.93301,16
112.11224,204
112.21962,5
117.929,9
129.13867,244
129.1816,6
146.16471,189

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
30.03335,17
41.03798,15
55.93367,28
55.94637,7
58.06551,162
60.9377,11
70.06513,19
71.92824,14
72.08069,1000
72.11329,19
72.93703,52
73.94409,11
84.08033,218
92.93293,11
112.11159,172

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
42.03278,186
43.04106,78
51.93948,32
53.03828,102
55.05383,250
55.93445,230
56.94217,171
56.95992,10
57.16571,40
58.06418,42
59.92794,116
59.94407,5
70.0659,126
71.93046,181
72.08004,1000
72.11141,22
72.2028,6
72.93723,418
73.25775,11
73.93752,83
84.08073,447
84.11644,15

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
58.06536,25
58.99518,14
72.08176,8
84.08142,145
87.09917,9
99.09267,8
112.11287,555
112.15286,10
127.12241,8
129.13954,1000
129.18272,17
130.00092,5
203.2246,331

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
56.04963,8
58.06554,262
58.09415,7
70.06534,15
72.08084,82
84.08143,470
84.11624,9
112.11309,1000
112.16849,13
112.17976,6
127.1249,8
129.13954,243
166.96077,11

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
41.03854,23
42.03331,69
55.05471,88
56.04971,47
58.06538,257
58.28233,5
67.05245,11
70.06552,50
72.08114,49
84.08131,1000
84.12883,12
84.15106,7
84.20758,6
98.09631,6
112.11256,157

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
86.06236,12
131.076,10
143.0748,6
159.07099,33
174.09521,1000
191.12095,6
216.10526,80
233.13165,68

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
86.06189,10
115.05671,9
117.07372,11
130.06773,19
131.07596,48
142.06699,15
143.07555,66
144.08403,15
147.0828,9
159.07106,204
159.11926,8
173.08803,5
174.09492,1000
198.09342,5
216.10535,16

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
43.01905,15
44.05052,6
77.04071,28
78.04834,17
86.0633,9
89.04149,11
90.04934,13
91.05701,54
103.05719,19
104.05229,13
104.06437,23
105.06024,56
107.05078,7
115.057,147
116.05245,16
116.06294,23
117.06003,39
117.07211,36
118.06659,14
119.08615,5
127.0568,24
128.05325,10
129.06007,11
130.06781,976
131.05234,20
131.07561,1000
132.04713,11
132.05891,31
133.05543,16
140.0518,8
141.05977,10
142.06842,60
143.07553,394
143.1212,14
143.13873,13
144.08248,21
145.06751,6
147.07204,18
158.06225,66
159.07069,591
159.1189,26
173.08753,15
174.09441,68
183.07088,6

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
243.09022,52
359.1373,8
377.14946,1000

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
43.01945,16
43.05545,8
45.03523,9
53.03983,6
57.03533,54
61.03022,14
69.03501,51
71.01449,26
71.05097,29
73.02993,8
75.04652,25
81.03512,25
99.046,53
117.05639,32
172.08923,23
198.06931,19
200.0839,14
243.09044,1000
243.17108,43
257.10669,6
316.12906,8
341.12644,6
359.13881,63
377.14843,958

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
41.0399,53
43.01929,125
43.05589,51
45.03508,125
53.03982,41
55.01819,14
57.03506,291
57.06451,11
59.05127,37
61.03021,103
69.03498,232
71.01465,35
71.05039,64
73.02991,34
75.0461,16
81.03589,33
87.04556,13
91.05811,7
99.04496,26
103.05517,7
118.06652,6
130.06741,8
145.07861,49
147.09468,13
157.07676,26
159.09434,13
170.0738,25
171.09146,7
172.08925,1000
172.1388,40
173.07355,6
182.07446,18
184.09181,10
185.10858,6
186.10401,14
196.08461,5
197.09569,29
198.06844,719
198.12129,28
198.15912,7
199.12682,7
200.08389,144
209.10031,11
214.10057,24
224.11976,11
225.07806,6
226.06351,10
228.11285,6
243.09025,511
243.1492,20
243.17228,18
243.18954,7
285.09663,7
316.12957,8

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
213.16138,6
241.19306,14
245.15155,6
319.24024,6
337.25292,38
355.26297,1000
373.27352,619
373.34584,26
391.28381,135
426.32213,79

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
81.06977,12
99.04263,7
119.086,7
121.09985,6
133.10113,7
135.1169,11
145.10164,10
147.11588,7
149.13154,7
159.11603,13
161.13212,11
167.10475,10
173.13195,12
175.14646,9
181.12217,5
193.12164,11
205.12037,6
207.13987,15
209.15009,5
213.16381,34
221.15217,5
227.17768,11
229.15558,6
241.19446,33
245.15304,13
247.16702,7
255.20973,5
259.16897,12
261.18619,8
273.18766,5
295.24177,7
309.25639,5
313.21517,13
319.24316,35
337.25373,71
355.26302,1000
373.27367,131

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 305
43.01777,104
43.05423,9
53.03736,80
55.01537,10
55.05334,127
55.56315,11
55.77592,5
57.07258,40
57.08862,6
59.04808,74
67.05387,353
67.32435,5
69.03169,25
69.06983,134
71.04738,93
79.05372,98
79.26896,6
81.06926,659
81.09805,19
82.08245,10
83.0484,79
83.0846,204
83.17848,8
85.02725,32
85.06485,62
85.26076,17
91.05401,133
93.06931,897
93.10483,23
93.45722,6
93.7741,9
95.04686,26
95.08466,709
95.12071,14
95.38516,7
95.57189,10
97.06502,62
97.10042,144
99.04387,302
99.07895,40
101.05992,233
101.09826,7
101.47581,22
103.05381,25
105.06943,1000
105.10938,25
105.12402,19
107.04985,92
107.08513,961
107.12453,16
107.22378,19
107.25091,9
107.41271,9
107.79858,10
109.06658,22
109.10129,501
109.15567,17
109.18114,6
109.36265,15
109.60279,17
115.07505,17
117.07009,85
119.0494,66
119.08535,791
119.13061,12
119.17852,21
119.25785,10
119.43988,10
121.10038,342
121.3918,18
121.57188,7
123.07939,91
123.1155,136
127.07543,145
127.10009,13
128.92898,10
129.07071,55
129.33943,5
131.03258,33
131.08473,563
131.14555,5
131.37483,5
131.61364,9
133.06246,11
133.10073,912
133.14411,24
133.17874,9
133.26114,10
133.27719,11
133.37817,8
133.57418,13
135.08068,119
135.11688,410
135.16117,9
135.35128,6
135.44696,7
136.12525,71
137.66517,10
141.06573,5
141.08714,71
143.08508,323
144.09077,34
145.1016,842
145.1476,30
145.33458,5
145.39877,18
146.9954,8
147.08129,33
147.1169,719
147.18082,13
147.2487,11
147.35699,6
149.09531,288
149.13136,268
149.1736,6
149.20274,16
150.06144,26
151.1102,12
153.09077,32
153.12882,12
155.08301,53
155.19105,6
156.09345,42
157.10136,289
158.10766,18
159.11677,619
159.16406,14
161.09794,24
161.13177,495
161.17846,9
161.5224,8
163.11278,143
163.14655,110
163.17375,14
164.29587,5
165.0881,6
165.12314,44
166.45695,14
167.08522,18
167.10522,103
169.10036,147
171.11621,311
171.42185,9
171.62055,6
172.12245,61
173.1011,23
173.13265,491
173.18095,15
173.40049,13
175.10978,132
175.14594,75
175.35976,16
175.40584,12
177.09418,43
177.12905,57
179.10832,79
181.0985,36
181.11993,51
183.11527,146
183.50471,5
185.13134,520
185.17984,13
185.83259,8
187.11278,250
187.14989,189
187.19804,7
187.36678,9
187.4323,6
188.15611,14
189.12646,91
189.16374,68
189.43566,8
191.10555,31
191.14297,79
193.12172,98
193.15666,41
194.1077,30
194.48569,14
195.13616,31
195.74284,6
197.13274,224
198.13572,7
199.14818,474
199.20773,5
199.49434,9
199.51308,13
200.15774,21
201.12456,39
201.16263,169
201.56591,15
203.14565,37
205.11853,35
206.02522,12
206.33296,6
207.1102,13
207.13886,264
209.13123,103
209.23993,6
210.13845,45
211.14723,308
211.20516,8
212.15467,18
213.12812,57
213.1629,767
213.24242,5
213.35734,6
213.53394,5
213.9911,8
214.1679,25
215.14136,18
215.17868,257
217.15904,64
217.56213,13
219.13126,24
221.1293,21
221.1525,65
223.14895,51
223.45125,9
223.53929,11
224.11684,25
225.16359,182
225.43461,7
225.64385,19
227.14311,148
227.17866,240
227.31671,15
227.50548,13
228.95945,10
229.15451,43
231.17378,31
233.14987,23
233.88595,12
235.14397,72
237.16808,83
239.17956,143
240.41952,6
241.15919,90
241.19529,278
241.76288,5
242.19533,25
243.13325,27
243.17021,121
245.15395,176
247.17269,110
249.17888,38
253.19023,27
253.23712,8
254.20181,99
254.49403,6
255.17517,22
255.2096,89
255.342,5
255.70302,10
256.70415,8
257.15226,11
257.18777,28
259.17238,99
259.21602,36
259.32669,5
260.65684,12
261.18333,135
262.33538,7
263.17508,32
267.45121,10
268.28945,11
272.17923,21
273.18794,65
277.19077,43
281.19491,68
285.18132,87
286.19383,12
287.19675,43
291.21817,45
295.20588,22
295.2413,50
295.77508,7
296.20982,18
296.73082,11
297.21996,17
297.5141,11
299.20021,19
299.38042,16
301.21337,75
301.46446,15
304.21572,14
309.22405,20
309.25578,61
309.47647,6
313.21187,46
313.31579,10
319.24004,232
337.24968,240
337.3189,8
340.23543,9
341.28725,9
355.20223,42
355.2627,862
355.32601,17
355.35922,7
355.48136,7
355.52959,8
355.67329,14
355.98177,8
356.06748,9
359.10275,8

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
76.03863,16
149.09286,7
158.07812,6
209.13083,16
213.16228,6
226.14465,6
227.1396,10
227.17695,17
241.19442,7
252.16006,7
319.24207,26
337.25311,119
344.21995,6
370.23781,8
394.27666,6
412.28469,1000
412.35948,44
412.38747,31
412.41372,14
413.28698,8
430.29548,771
430.3999,23
448.30696,322
448.38474,8
466.3177,187

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 76
76.03845,89
81.0702,6
85.06542,9
93.06868,7
95.08385,12
107.08287,6
114.05357,5
121.10012,7
133.09991,5
135.1177,14
147.11942,7
151.11268,6
157.10304,9
158.0809,69
159.11731,20
161.13042,7
169.0995,6
171.11662,8
172.09924,5
173.13207,11
175.14565,15
183.11484,6
184.09593,8
185.12992,10
189.16314,6
191.14361,13
198.11328,12
199.14716,23
201.16558,8
203.14316,9
209.13285,51
211.14929,24
213.16397,55
215.1744,8
223.1466,23
224.1268,9
225.16174,19
227.14334,41
227.17729,34
229.15606,6
237.16074,8
239.18191,5
241.15661,7
241.1939,14
243.17427,15
245.19017,12
252.15871,8
253.19324,10
255.1736,8
266.17555,13
269.17991,6
292.19188,12
293.22569,13
295.2043,15
295.2409,11
304.19067,16
309.25782,17
316.18642,7
318.20322,9
319.24209,200
337.25287,500
337.31977,19
337.34725,11
355.26689,12
358.23255,5
366.28231,7
370.23269,11
394.27408,7
412.28481,1000
412.38725,31
412.41507,10
412.4563,7
413.01027,5
413.28395,14
430.29686,124
448.30488,6

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 258
43.01702,33
43.05363,11
55.01675,25
55.05321,177
57.06949,56
69.0342,14
69.06905,83
69.21046,6
69.24226,8
69.4572,16
71.04926,22
76.03863,1000
76.0724,25
77.57492,12
81.0695,302
81.09683,8
83.04839,42
83.08373,62
84.04308,53
85.06401,184
91.05321,132
91.1238,5
93.06946,93
95.08421,300
96.09071,35
96.10927,6
99.07889,59
105.06954,231
105.19163,7
107.08509,367
107.13928,6
107.20428,13
107.24295,9
107.35512,19
109.06465,39
109.10068,287
109.14112,9
109.36267,5
110.33869,12
111.07722,10
112.07629,126
117.06665,21
119.08487,359
119.11915,6
119.24189,6
119.73975,11
121.10057,232
121.365,8
123.0806,48
123.11431,57
123.18241,7
124.41316,11
125.09693,40
127.05394,29
127.78347,5
128.05963,46
129.06889,70
131.0854,236
133.10114,164
133.37825,7
133.60625,10
134.23373,6
135.11531,42
135.6022,8
137.09533,74
137.13116,16
138.09071,102
139.11295,26
141.06945,68
141.0991,6
142.08283,45
143.08474,228
143.12852,5
143.46954,11
145.10019,270
145.44908,8
147.07977,33
147.11682,299
147.52663,6
149.0956,67
149.13069,36
151.11087,42
151.13576,5
152.06808,32
152.10479,63
155.08583,79
156.06264,20
157.10005,283
157.14066,7
157.17552,22
157.70764,6
158.07958,210
159.11387,413
159.17977,6
160.08487,40
161.09425,49
161.13089,35
163.11,33
163.14401,15
164.10763,23
165.06992,9
166.12364,6
167.08573,24
169.10079,197
171.07968,14
171.11768,204
171.24765,6
171.75709,11
172.56003,7
172.64625,7
173.09143,16
173.13151,123
175.11416,51
175.14843,85
177.13194,40
179.08488,11
179.62321,9
181.09951,36
182.11621,6
183.1164,99
183.80129,6
184.07068,60
184.09595,11
184.12719,28
185.0957,72
185.13297,259
186.02996,5
186.18048,6
187.11404,17
187.14602,96
189.12762,74
189.16241,74
189.41658,10
190.12125,9
191.14201,19
193.10077,26
194.10973,52
195.11457,113
196.09322,39
196.12219,16
197.0968,19
197.12997,168
198.11226,37
199.10679,15
199.1471,350
199.39118,10
199.80096,12
199.83693,12
201.12705,45
201.16259,112
203.17816,16
205.10176,7
207.1118,5
207.1389,7
209.13276,845
209.20461,17
209.28528,7
209.33462,11
209.45543,8
209.60672,6
210.10875,60
210.14021,23
211.1487,208
212.05913,8
212.12908,38
212.94013,6
213.06997,19
213.12443,60
213.16145,386
213.21408,7
213.25462,6
213.38658,8
213.66076,7
214.21983,6
214.93263,12
215.13756,42
215.17823,142
215.4612,7
217.15699,67
221.13057,62
223.14851,97
223.70065,7
223.7838,9
224.13683,22
225.12336,14
225.16261,154
226.14021,30
227.14053,450
227.17946,311
227.25445,8
227.28526,5
227.45293,12
227.55258,9
229.15879,62
229.20479,9
230.42872,9
235.14177,11
237.16094,54
239.17753,140
239.6176,11
240.441,6
241.15544,81
241.19168,69
241.28766,7
243.17733,51
247.64955,9
248.93683,21
249.16274,52
251.14608,14
251.17822,52
253.19626,59
253.49636,9
253.98923,5
254.20327,47
255.17009,21
257.18495,45
263.17954,146
263.21428,8
264.1848,33
265.19255,48
267.1794,10
267.21354,6
269.18636,31
276.18001,5
277.17245,31
277.19796,42
279.20891,63
280.21785,13
281.18842,75
281.2239,31
281.30068,6
283.20803,36
283.93517,8
286.2175,29
289.19567,49
290.19972,9
291.20715,22
293.19127,29
293.22503,43
294.20329,7
294.37542,5
295.20228,38
295.2412,134
295.49149,5
295.5212,11
302.76918,7
304.78573,11
309.24888,12
318.1971,7
319.2441,337
336.79587,9
337.25231,283
337.29803,7
337.51046,13
337.58896,9
394.27459,23
397.263,6
412.28676,71

Name: TAUROCHOLIC ACID
Precursor_mz: 516.2989498
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
107.08746,5
159.12051,5
173.13619,8
175.14391,7
199.1429,16
201.16554,8
208.06507,8
225.16378,5
227.1438,11
288.11969,6
295.20742,8
337.2525,53
449.25261,7
462.26677,1000
462.37893,11
480.27814,411
480.34788,7
481.30642,6
498.28798,236
516.29865,25

Name: TAUROCHOLIC ACID
Precursor_mz: 516.2989498
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
125.09567,13
126.02201,78
145.09894,6
155.1437,7
159.11363,16
161.1276,11
164.99972,12
165.12842,6
180.0293,14
185.13125,5
188.01332,8
195.11502,21
199.14934,17
201.12817,12
208.06194,48
209.13263,35
211.14647,10
212.11484,15
213.16497,9
215.14239,10
223.14149,12
227.14316,42
227.17818,13
229.17276,22
241.19373,8
248.09191,14
255.17291,24
260.09181,10
263.17504,7
270.20634,10
272.19728,11
277.19374,10
281.22124,10
285.1312,5
300.12232,29
309.26107,6
319.24168,101
328.16178,7
337.25308,416
337.32389,12
337.3467,6
337.58093,7
352.16159,26
354.1715,16
355.25688,11
356.18005,10
366.18299,8
380.18293,5
408.21591,7
420.21795,21
462.26816,1000
462.34842,19
462.38293,14
462.51556,6
480.27853,72

Name: TAUROCHOLIC ACID
Precursor_mz: 516.2989498
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 173
55.05465,165
55.25798,7
57.07045,81
67.05394,45
69.06934,22
79.15025,20
81.06972,349
83.07138,46
83.08513,42
85.06357,228
85.09855,6
91.05144,49
93.0694,134
95.08389,111
96.0859,16
97.06938,9
105.06959,147
107.08387,177
107.28369,15
108.01109,41
109.06884,8
109.10019,34
109.392,14
110.12164,6
117.07087,125
117.11221,10
119.08702,149
121.1006,61
121.3044,7
121.46503,25
123.07841,113
123.11553,125
123.67316,8
125.4104,6
126.0224,1000
126.06498,7
126.75648,11
126.95216,8
129.0713,39
131.08452,120
131.11005,11
132.09057,28
133.1018,56
134.04128,13
135.11737,253
143.08266,22
145.10153,84
147.1149,85
147.14639,5
149.09342,27
149.13347,21
151.11098,106
155.01836,11
155.0808,24
155.11942,22
157.10154,74
159.11585,138
161.12984,138
163.3251,10
164.03744,53
169.09941,45
169.74955,8
170.10846,18
170.31246,6
171.11648,255
171.17514,10
171.22515,18
173.13096,76
173.35293,7
175.11153,80
177.12405,77
177.15005,7
180.03035,60
181.09365,13
183.12346,77
183.15222,7
185.09665,75
185.13294,218
187.00205,53
187.11722,5
187.1526,69
189.12862,29
189.16416,37
195.11452,31
197.13161,46
199.1484,474
199.19998,6
200.65755,7
203.14301,12
208.06453,358
208.23601,26
208.54199,9
208.79196,27
209.13142,176
209.3609,28
211.14625,256
211.18976,9
213.12788,44
213.16432,168
213.2246,8
213.34639,15
213.702,9
213.72744,20
214.58658,6
215.17912,110
217.09174,37
218.06694,8
222.0773,18
223.14497,67
225.16483,183
227.14137,338
227.18008,71
227.34122,14
227.36427,12
227.52147,7
227.62631,6
228.14064,46
228.16238,6
229.15869,168
229.19174,9
229.59061,9
231.17599,27
234.07687,80
237.16112,21
239.17531,135
239.25748,6
239.79526,18
241.15545,77
241.19243,173
243.16964,58
245.1903,59
248.09855,34
249.13599,38
249.16443,49
254.20611,46
255.17532,69
255.21028,124
255.41455,9
260.09115,48
262.11173,9
263.18012,26
265.20257,9
267.17035,88
267.21353,53
269.20182,11
270.08014,41
277.19629,64
287.20051,31
288.12555,26
293.22472,90
294.14115,11
295.19968,48
295.24152,76
295.31845,6
296.09194,35
300.12422,41
300.39782,10
309.25573,100
313.68255,10
319.24154,421
319.30822,6
334.95572,7
337.25147,285
338.47534,8
340.15231,15
342.17559,22
352.15037,58
354.18147,19
355.2603,12
364.30385,15
425.19815,21
462.26791,155
462.89905,12

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
88.04209,21
115.05744,7
117.0607,16
117.0718,14
118.0683,37
130.05442,16
130.06911,229
130.11414,5
132.08463,28
142.06857,6
143.07535,8
144.08365,41
146.06435,78
156.08546,8
158.08922,13
159.09586,634
159.14286,20
160.0779,8
170.06474,71
183.09676,16
184.07965,23
187.09143,128
188.07481,1000
188.14624,31
201.10616,964
201.15965,39
201.18034,35
205.10142,302
205.15493,6
211.08935,27
229.10178,90
230.08966,20
247.11158,68

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
43.01993,13
77.04063,6
88.04257,11
115.05782,20
117.06161,16
118.06862,62
130.06914,262
130.11262,7
132.08516,214
142.06978,40
143.07864,14
144.08531,87
146.06437,419
146.11158,12
146.12896,11
156.08662,6
158.08721,17
159.09552,1000
159.14327,37
160.08047,33
169.08048,18
170.06415,168
174.0964,7
183.09746,6
184.07985,19
187.09305,26
187.39597,6
188.07469,641
188.12675,20
188.14586,19
188.16158,10
201.07342,8
201.10739,101
205.10158,8

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
39.02579,9
43.02087,48
43.03085,18
51.02597,7
66.03701,12
67.04387,12
74.02745,9
77.04183,57
88.04347,9
89.04149,8
90.0492,7
91.05836,132
103.05808,52
104.06627,8
105.07313,42
115.05858,559
115.099,15
116.05283,40
116.06456,44
117.06264,359
118.06901,1000
118.10959,34
118.1503,5
127.05763,56
128.05609,24
128.06651,25
130.06936,643
130.1127,15
130.14213,5
131.07703,18
132.08505,746
132.14419,17
132.15811,6
132.23343,6
140.05129,16
141.0607,15
142.06881,368
143.07663,234
144.04668,10
144.0848,162
146.06437,220
158.06373,13
158.08803,58
159.09729,130
169.07818,26
170.06445,108
188.07421,9

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
53.03847,6
78.03371,71
80.04966,91
106.02896,22
124.03988,1000

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
44.99674,7
51.02271,10
52.01794,8
53.03851,164
78.03373,872
79.04171,25
80.04965,1000
106.02894,66
122.02356,19
124.03932,724

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02267,6
44.99677,16
50.01477,29
51.02278,275
52.01788,382
52.03062,277
53.03843,906
78.03364,1000
79.04176,199
80.04962,539
124.03948,6

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
58.06498,9
60.98604,17
72.08086,1000
72.11347,32
72.12616,28
88.93262,6
89.10672,14

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
44.04802,9
44.96337,29
55.05466,37
55.93237,8
57.0558,15
60.987,13
72.08132,1000
72.11265,27
72.43078,15
72.47513,10
73.35339,5

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
39.02117,356
39.13777,98
39.52362,102
44.05017,1000
44.0709,49
72.08073,883

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
43.0289,124
44.04983,24
45.03242,16
55.02908,120
55.93289,26
58.06501,174
59.07315,64
70.06354,9
71.92923,35
72.05595,854
72.08846,14
72.31966,7
72.51347,8
72.93718,15
73.03937,564
73.08426,6
74.09629,25
76.03919,1000
76.07158,16
76.09517,7
76.20409,10
76.23193,6
76.39019,6
76.67844,9
76.92828,48
82.06756,10
89.93819,21
98.06115,26
100.05104,53
100.07376,34
101.0341,583
101.0718,7
101.08835,8
118.06115,933

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
43.02897,349
43.18715,7
44.01311,9
44.03619,22
44.04986,58
55.02907,413
55.05727,6
55.12691,7
55.93497,80
58.06531,484
58.10724,7
58.44418,6
58.95267,27
59.01238,114
59.02899,22
59.07301,167
67.93397,21
68.94285,16
71.92639,10
72.05587,1000
72.07983,156
72.1114,5
72.64664,6
72.93662,26
73.03882,92
73.06451,47
76.03991,200
76.33512,6
76.92799,24
89.90717,26
100.07469,24
101.03526,95

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
42.03489,34
43.02867,1000
43.05485,24
43.21685,9
43.3567,6
44.03648,193
44.05694,7
44.14955,9
44.61064,15
55.02906,211
56.06816,7
57.05524,24
58.06499,632
58.09434,9
58.14507,9
58.24265,10
58.953,10
59.50081,12
72.0559,49
72.93734,30
76.92819,69

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
42.03526,18
44.04823,20
55.01785,60
55.05426,51
55.93471,27
65.03802,15
69.15354,5
70.06407,38
71.04776,37
73.06585,35
84.96,28
90.05746,15
98.06053,1000
98.09273,16
98.11343,21
99.04466,76
100.91784,6
101.92225,27
106.06411,7
116.04775,21
116.07038,430
116.35073,5
117.52305,10
134.1028,27
144.04539,114
144.06668,411
144.11231,12
144.17494,5
144.91843,5
147.06951,37
162.0554,162
162.07682,115

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
53.93925,107
54.89824,20
55.01745,765
55.05464,408
55.08572,6
55.10544,7
55.43189,7
55.50383,8
56.04926,363
61.01113,71
62.98969,37
63.0219,72
70.06471,523
70.09584,12
70.10457,11
70.16277,14
73.02656,96
73.16892,11
79.05462,55
80.04987,75
84.04408,18
84.92562,11
98.05989,1000
98.09704,14
98.11344,10
98.17885,17
98.2862,11
98.34418,21
98.52841,15
106.07123,8
107.0501,68
115.05724,42
116.05029,53
123.102,11
123.23089,5
124.03801,22
133.05373,20
134.09629,116
134.12207,6
134.34774,6
143.07349,26
144.04394,282
144.10819,6
144.51365,13
147.0681,261
147.41663,12
162.05482,135

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
41.03845,146
41.05427,6
41.06961,6
41.95617,16
42.03273,57
43.01681,80
43.02983,10
44.05016,49
51.02353,161
51.03893,8
53.03933,38
55.01827,1000
55.05269,56
55.13473,10
55.26327,6
55.34392,6
55.93322,29
56.04944,615
56.07012,17
57.03217,78
65.29977,17
70.06491,275
77.03886,453
77.05649,49
77.07169,10
78.04678,73
79.05618,47
79.07655,6
81.01643,17
89.03948,196
90.0444,14
91.05515,106
91.09164,6
105.05323,60
118.06696,176
132.04281,58
146.0588,87
146.73967,20
147.06817,12

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
105.06908,6
115.05332,15
117.05602,8
132.07941,17
142.06264,7
159.06434,7
160.07309,1000

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
67.04199,21
77.03839,5
79.05514,8
90.04666,5
91.05255,15
103.05263,8
105.0695,56
115.05352,236
115.0947,5
116.05721,5
117.05651,106
130.06336,14
131.0473,6
131.07201,13
132.07974,185
132.12383,6
133.05027,29
133.06325,54
142.06333,82
143.0479,8
143.07065,36
144.0459,6
145.05237,6
148.0748,11
159.06556,50
160.07305,1000
160.14043,32

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 66
39.02443,25
40.03122,16
51.02337,59
55.01935,47
63.02397,17
64.01808,14
65.03924,195
66.03308,10
66.04598,6
67.04255,63
75.02346,13
76.0305,27
77.02639,11
77.03898,445
77.07182,10
78.03433,7
78.0459,90
79.04004,13
79.05429,131
80.01381,5
80.05133,11
88.0291,9
89.03855,203
90.03387,11
90.04687,89
91.05391,70
92.04913,22
93.03265,13
93.05558,13
94.04068,84
102.0448,22
103.05391,139
104.04859,133
105.03287,13
105.05619,50
105.06833,193
106.04169,6
106.06357,12
107.04804,54
113.03934,10
114.04461,29
115.05362,1000
115.09423,22
116.04887,165
117.05644,486
117.09712,13
118.0405,39
118.06336,10
128.0467,17
130.06389,250
131.04692,72
131.0716,87
132.05317,22
132.07773,25
133.05115,155
133.09515,6
140.04855,89
141.05467,57
142.0647,60
143.05271,7
143.07188,64
144.04315,23
145.04916,18
158.05975,31
159.06537,195
160.07182,21

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
69.04169,8
96.05388,25
124.04876,260
124.0914,8
124.1083,8
137.07984,6
181.07243,1000

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
42.03065,157
69.04192,146
83.02187,20
93.04251,9
94.03801,8
95.02084,6
96.05395,249
96.0911,6
97.03809,7
108.0535,6
109.02448,10
110.06865,10
122.03544,5
124.04886,1000
124.09161,37
137.08093,15
149.04659,9
163.05982,6
181.07259,354

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
40.0145,9
41.02204,13
42.03054,1000
42.05552,25
42.0972,9
42.25096,6
54.01795,60
54.03051,58
55.02608,11
56.00989,13
56.03325,9
57.04116,19
67.0262,93
68.01005,6
68.03407,26
69.04187,797
69.07304,20
70.0258,15
79.02578,18
81.04202,55
82.01245,6
93.02966,24
94.03844,56
95.0222,14
96.05363,148
97.03521,20
106.03764,22
108.05348,8
109.02535,118
110.0651,6
121.04768,5
122.03185,17
124.04867,104

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
117.06405,6
132.08797,13
160.08404,1000
177.10985,9
184.08321,6
201.11309,6
202.09437,44
219.12138,62

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
86.06727,7
105.07768,9
115.06178,40
117.06543,13
130.0731,7
131.05689,5
132.0881,83
133.0715,12
142.07282,24
143.08099,6
159.07586,7
160.08361,1000
202.09389,7

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 59
39.02784,11
43.02292,12
44.05345,14
51.03061,5
53.04336,14
55.02349,17
65.04499,49
67.04756,124
68.94709,11
77.04529,136
78.04027,28
79.06021,69
80.05578,26
86.06623,5
89.04414,19
90.05492,37
91.06055,68
92.05614,14
93.0625,6
94.04778,45
103.06154,75
104.05625,68
104.06677,25
105.07714,224
106.05415,10
106.07312,8
107.05553,18
114.05333,6
115.06153,1000
115.10221,31
116.05658,79
116.0665,44
117.06476,488
117.10519,15
118.04695,18
119.07654,7
120.05263,6
120.08558,6
128.06668,14
130.07368,110
131.05848,46
131.08048,92
132.0526,11
132.06324,14
132.08866,214
133.06024,142
133.07083,123
134.06582,8
140.05784,23
141.06318,31
142.05296,6
142.07261,160
143.05903,18
143.08037,175
144.06473,21
145.05894,40
158.06649,56
159.07613,218
160.08364,243

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
102.05722,11
118.0672,9
130.0676,47
132.08325,88
142.06683,10
143.07519,46
144.04667,8
144.08286,52
146.06233,15
159.09415,131
170.0624,19
172.11426,31
174.09384,169
188.07342,7
216.10432,1000
233.13081,39

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
46.02996,8
55.01973,10
55.05599,6
74.02563,82
91.05596,7
102.05728,83
105.07153,7
115.05646,51
117.05932,55
117.07054,35
118.06761,156
130.06764,435
132.08317,863
142.0673,171
143.07506,857
144.04672,27
144.08297,523
146.06237,339
157.09118,17
159.0941,1000
160.07756,26
170.0624,172
172.11434,108
174.09377,812
188.07267,44
188.10926,8
216.10463,290

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
46.02991,24
54.03543,11
55.01933,8
56.05097,5
65.04053,10
67.04343,6
74.0256,56
77.0405,61
79.05604,16
81.04665,5
89.04041,31
90.04848,50
91.05621,157
92.05173,9
93.05906,22
102.05668,7
103.05655,61
104.05196,11
105.07182,96
106.06714,10
115.05645,876
116.05159,64
116.064,125
117.05965,1000
118.06743,382
119.07494,6
127.05661,40
128.05202,32
130.06744,720
131.0752,53
132.08312,811
140.05167,38
141.05982,9
142.06745,383
143.07507,756
144.04639,5
144.08281,77
146.06209,40
156.08327,14
157.0786,11
157.08812,8
158.08638,35
159.09386,74
170.06224,33

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
54.03306,5
60.04581,20
80.0502,19
84.04544,43
96.04488,21
98.06211,44
98.31698,6
99.04564,11
109.02666,23
116.07002,10
126.05436,269
127.04144,5
138.05408,1000
138.09854,27
138.48859,5
144.06504,152
168.06399,390
168.1291,7
186.07381,570
186.12559,13
230.09343,8
276.10073,676
276.16262,18
276.30269,6
276.32942,7

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
43.05529,11
55.0184,11
55.0553,8
60.04643,10
69.03407,22
70.0656,14
71.05131,5
81.03428,33
82.0655,10
84.04571,66
96.04474,63
97.02677,19
98.06007,53
99.0448,6
108.04178,10
109.03029,22
110.05899,6
126.05455,323
126.0975,7
126.70953,7
127.03939,13
138.05416,1000
138.09876,29
144.06481,256
144.1098,5
168.06432,87
186.07146,24
234.09065,10
276.09215,6

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 80
41.04043,113
42.03516,103
43.01945,129
44.05121,108
45.0355,69
53.04035,78
55.0196,256
55.05492,80
55.3868,7
56.05119,130
60.04481,5
60.78628,17
61.0295,36
61.04841,27
68.0502,276
68.08115,5
69.0352,356
69.07032,5
69.95453,8
70.06601,198
70.0941,8
71.05013,22
72.04511,232
72.36988,6
78.03406,5
80.04964,157
80.91724,13
81.03412,481
81.06876,8
82.06603,232
83.0127,17
83.04902,42
83.24037,9
84.0453,704
84.09213,12
84.43322,23
86.05711,30
86.55703,5
87.04661,21
96.04536,1000
96.0825,20
96.09706,17
96.13801,7
96.24021,8
96.26701,7
96.33114,8
96.36975,8
96.65662,5
97.02765,235
97.04829,75
97.07712,6
97.19698,19
97.29268,5
97.52958,10
97.59499,10
98.02445,54
98.06053,297
98.08626,11
98.1517,9
99.04368,103
99.21437,14
100.04026,33
101.02196,29
108.04369,58
109.02921,263
109.6291,10
110.38714,6
114.05396,205
114.08289,6
116.55666,9
126.05507,177
126.09631,6
127.03818,18
138.05387,733
138.10008,8
138.12091,7
138.29451,8
138.51444,13
138.53498,8
144.06693,93

Name: PHENYLACETIC ACID
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
55.00456,15
77.02529,18
80.93118,7
81.05661,26
91.04054,1000
91.07818,13
91.17322,10
91.47666,13
91.53609,8
94.0297,17
95.03539,33
95.40005,5
105.0575,21
107.0329,20
119.03525,431
119.50575,5
137.04553,89

Name: PHENYLACETIC ACID
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.01158,27
60.92381,11
65.02619,276
65.05668,10
65.34296,5
69.02123,24
77.02505,39
77.18058,5
91.0405,1000
91.08989,8
91.16776,11
91.22533,6
91.33372,7
94.02805,46
95.03461,32
107.0334,55
108.04148,9
109.0081,11
119.03552,82

Name: PHENYLACETIC ACID
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
39.01207,67
39.07725,16
39.09463,17
40.01909,27
41.02788,151
51.01075,252
55.04179,18
59.91836,45
63.01134,192
65.02634,1000
65.05667,21
65.17511,10
65.24925,43
65.2839,8
66.03442,282
66.04999,15
66.06676,16
77.02516,413
79.04058,62
80.07827,15
89.02555,36
91.03991,90
91.31984,8
94.02641,93
101.0209,52
102.03059,74

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.03835,8
77.03853,14
84.96053,38
93.01519,9
103.05447,401
103.08487,13
131.04942,1000
131.10989,14
132.05161,10
149.05909,54

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
40.96945,13
44.99766,13
73.04458,41
77.03888,217
79.05337,59
84.96003,28
102.0465,28
103.05451,1000
103.10767,16
103.17076,7
103.32964,6
103.74025,7
105.06872,19
121.03,6
131.04928,153
149.03378,5
149.05678,9

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
40.96957,15
51.02287,351
51.06132,5
53.00186,24
53.03927,8
56.96361,18
60.98602,10
75.02253,16
77.0386,1000
77.07151,20
77.09337,6
79.05293,20
102.04478,8
103.05356,153
104.05634,9

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
39.01702,7
65.03242,17
91.04817,72
119.04369,251
119.08633,5
123.03701,9
147.03891,1000
147.08442,27
147.11589,7
147.17643,5
148.04395,6
165.05083,23

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
51.01661,17
55.92685,18
65.03215,110
65.08512,5
77.03217,27
91.04812,1000
91.08535,21
91.39252,6
93.06249,8
95.0432,11
103.04877,8
119.04351,998
119.08522,20
119.11202,6
119.2264,8
122.05408,7
123.03556,23
133.04369,20
147.03913,468
147.10479,6
165.04812,6

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.01672,21
43.01219,27
51.01689,19
55.01221,12
63.01644,12
65.0324,1000
65.0635,20
65.08238,5
67.01192,7
75.01688,28
77.03233,111
77.04995,5
90.04047,12
91.04813,717
91.08448,14
101.0329,47
118.03363,7
119.04312,57

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
44.03894,40
115.0396,6
117.05571,9
118.0517,8
132.06663,175
132.1107,6
143.0596,10
144.06638,1000
144.12966,44
175.10803,28

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
44.039,91
90.03317,7
91.0406,8
103.04048,8
105.0567,5
115.04064,47
117.05526,101
127.0405,54
128.03491,19
132.06646,152
143.05822,55
144.06608,1000
144.12936,40

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
39.01313,10
44.03896,266
44.06469,6
51.01159,55
52.00662,19
52.01997,15
54.02237,27
63.01103,10
64.01882,11
65.02647,32
66.02178,29
67.02924,15
75.01048,15
77.0261,441
77.05981,8
78.03238,32
79.04161,23
80.03719,11
89.02517,160
90.03347,196
91.04103,711
91.07803,22
91.09073,19
91.10144,8
93.04476,17
101.02429,61
102.03361,36
103.04142,39
104.03617,17
105.05666,19
114.03152,9
115.04049,1000
115.09666,21
116.03503,76
116.04802,164
116.84713,12
117.04316,542
117.05527,362
117.11283,11
117.46868,7
118.05168,90
126.03248,48
127.04032,287
127.0982,8
128.01349,9
128.03418,72
128.04553,34
129.04202,46
130.05167,54
131.0589,32
132.06673,41
142.05094,116
143.05818,743
143.10342,17
143.44755,6
144.06639,196

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
103.05537,8
130.06584,1000
158.06087,6
176.07141,118

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.03885,16
103.05507,76
130.06576,1000

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
51.0228,53
63.02281,7
77.03874,1000
77.07213,37
89.03893,26
90.04565,22
101.03836,9
102.04692,40
103.05456,663
103.09367,26
104.05128,31
117.05751,59
128.04929,59
130.0656,618
130.10891,22

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.04057,61
105.03524,1000
180.06891,11

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
51.02361,14
77.04001,465
77.0733,18
105.03524,1000
105.07421,39

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
51.02423,195
77.04011,1000
77.07349,42
105.03481,76

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
115.07881,44
118.08807,21
142.09071,55
144.10608,20
146.0856,91
170.08616,1000

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
63.04372,6
77.06037,8
89.06175,10
91.0777,19
114.07195,5
115.07839,680
115.11891,23
116.0759,29
117.08164,16
117.09164,15
118.08948,137
140.07416,10
141.0838,22
142.09076,481
142.13588,15
143.0972,39
144.10728,55
146.08509,109
160.09918,6
170.08573,1000
170.1353,36

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
53.02119,21
63.04346,20
65.05914,38
77.06048,10
89.06091,101
90.0687,8
91.07667,77
113.06295,11
114.06953,16
115.07841,1000
115.11911,39
116.07541,44
117.08207,41
118.08947,30
128.07291,9
140.07461,40
141.08248,64
142.09048,48
143.09818,16
170.08429,5

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
55.01918,116
130.06747,1000
172.07762,144
172.12776,5
190.08825,140

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.0193,169
55.04791,7
77.04032,8
103.05685,10
128.05079,6
130.06746,1000
172.07781,13

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
51.02382,20
55.01913,221
55.04768,7
55.05835,6
77.04033,484
77.07355,18
89.03967,15
90.04886,26
101.04125,10
102.04817,20
103.05645,389
103.09501,14
104.05408,7
115.05499,8
117.05989,42
128.05171,73
130.06736,1000
143.07411,12
144.08257,5

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
77.0482,5
89.04767,12
91.0635,6
117.04377,44
121.07411,9
125.06765,6
134.04837,9
135.05508,11
145.0397,522
145.08456,10
146.04444,9
149.06967,23
177.06554,1000
177.11629,28
177.34281,7

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
39.0298,16
61.04745,12
65.04743,37
77.04792,21
78.05557,14
79.05996,19
89.04793,459
89.08121,9
90.05098,22
91.06411,52
93.04151,23
101.04764,26
105.04198,14
106.04997,41
117.04395,1000
117.08522,23
117.15684,7
117.31087,14
117.35262,8
118.05112,27
119.02054,20
121.07401,14
125.07258,14
131.05946,12
134.04589,158
134.06882,11
135.05227,10
135.68605,5
145.039,931
145.08441,22
145.11693,8
145.13632,8
145.84662,5
149.07041,204
150.07835,15
162.04197,73
177.06518,222
177.11526,7

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
39.0299,19
51.02991,35
52.03928,23
55.02679,5
62.02306,21
63.03151,222
63.08341,13
63.28302,6
65.04729,116
66.019,18
66.04931,12
69.00642,6
76.03863,16
77.04776,209
78.05529,350
78.10294,7
89.04813,1000
89.08421,23
89.09861,23
90.96512,5
91.0669,24
93.04153,7
105.04274,48
106.05057,40
117.04389,104
134.04598,131

Name: INDOLELACTIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
77.0383,10
91.05295,5
103.05491,8
117.05673,21
117.07142,11
118.06549,535
118.10722,20
127.0549,6
130.06522,411
130.10812,12
131.07543,26
132.08164,109
142.06403,27
144.04522,7
144.08149,76
146.05995,417
146.10508,11
160.07546,843
160.12395,26
160.157,9
170.0601,209
170.14256,6
188.07051,825
188.14164,22
188.31006,7
205.26888,6
206.08123,1000

Name: INDOLELACTIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
77.03802,6
91.05302,23
103.0541,6
115.05461,57
117.05744,71
117.06799,35
118.06526,1000
118.12196,38
118.13429,19
127.05277,14
128.04841,13
130.06515,924
130.10908,30
131.07236,51
132.08096,281
132.14176,6
142.06482,155
143.07215,77
144.08125,169
146.05983,366
146.12297,8
160.07557,192
170.0603,424
170.1091,12
188.07012,112
206.08058,26

Name: INDOLELACTIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
51.02271,10
53.00171,14
65.03832,17
77.03862,136
89.03829,52
90.04622,58
91.05411,251
91.09094,7
102.04467,6
103.0542,136
105.06993,20
115.05402,501
115.09466,16
116.04925,30
116.06214,36
117.05725,293
117.11434,5
118.06526,319
118.10754,11
127.05306,7
128.04896,29
130.06499,1000
130.10864,38
131.07328,18
132.08097,10
141.05731,27
142.06567,85
143.073,111
170.05984,13

Name: PYROGALLOL
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
53.04049,32
81.03509,266
81.28109,6
97.0287,10
98.96343,18
100.95502,10
108.01913,9
109.02989,1000
109.085,20
127.04045,358

Name: PYROGALLOL
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.02019,9
52.03118,11
53.0404,240
55.01905,15
57.03491,9
81.03506,1000
81.06883,10
81.08367,14
81.23718,6
81.27151,8
81.84261,5
109.03013,238
109.24144,6
127.03716,16

Name: PYROGALLOL
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.02606,33
50.01591,112
51.02493,170
51.37529,19
53.04032,862
53.07053,14
53.07902,9
53.10434,9
53.32233,29
53.54637,69
53.83864,40
55.01965,271
81.03461,1000
81.07995,16
81.1713,21

Name: 4-NITROPHENOL
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
65.04824,24
93.04301,119
94.05026,5
110.04953,7
123.04243,1000
123.08497,18
123.10094,12
123.31445,5

Name: 4-NITROPHENOL
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
39.03054,76
55.06331,15
65.04783,516
68.03382,20
81.0418,8
82.05077,41
85.96284,11
93.04369,1000
93.07924,27
93.10355,5
93.23188,5
93.3172,10
94.05298,15
123.04247,627
123.08614,9
123.26372,7
123.94362,6

Name: 4-NITROPHENOL
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.03051,474
39.50704,11
54.95519,20
64.93955,8
65.04761,1000
65.08943,10
65.09784,6
65.17075,8
65.26616,13
65.27987,5
65.46415,23
65.74143,11
66.09406,12
75.03279,10
93.04418,23

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 173.0266911
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.04047,7
79.05751,6
81.07217,12
91.05621,1000
91.09309,36
91.10589,26
92.06337,111
93.0715,86
108.05455,10
109.06581,59
155.01746,193
173.02806,251

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 173.0266911
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.04105,8
65.0406,130
77.04033,21
79.05426,6
80.064,8
81.07125,8
91.05627,1000
91.09306,35
91.1168,17
92.06422,158
93.07019,15
107.04932,8
108.05805,35

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 173.0266911
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.0245,90
41.04002,49
51.02659,14
51.24089,5
55.05662,6
62.01654,8
63.02532,17
65.0405,1000
65.07118,26
77.04024,83
79.05724,24
90.04614,8
91.05631,300
91.09265,6
91.31788,5
91.7146,5
92.06294,11
94.04285,10
107.05208,12

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.0303,5
60.05819,277
60.09878,8
86.03809,30
116.00388,22
143.01587,20
171.01015,525
171.06004,20
171.07798,17
188.03786,24
213.03349,16
230.05933,1000

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
43.03036,16
60.05795,686
60.08772,25
60.09957,24
61.04171,7
63.99783,17
86.03701,20
100.99352,11
108.04592,18
116.00445,173
143.01538,221
143.06152,6
161.02401,12
171.01045,1000
171.07818,37
213.03231,6
230.05868,51

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
43.0312,122
53.01533,67
55.03187,32
60.05807,885
60.09906,28
61.98178,93
63.99752,308
64.02763,10
65.01585,8
66.02303,22
69.01076,16
73.98251,45
80.0274,9
82.04273,8
86.03715,11
88.99328,194
91.00848,7
100.99363,113
108.04565,200
116.00409,1000
116.04468,38
116.06066,34
143.01541,104
143.03743,13
171.01048,55

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.0303,5
60.05819,277
60.09878,8
86.03809,30
116.00388,22
143.01587,20
171.01015,525
171.06004,20
171.07798,17
188.03786,24
213.03349,16
230.05933,1000

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
43.03036,16
60.05795,686
60.08772,25
60.09957,24
61.04171,7
63.99783,17
86.03701,20
100.99352,11
108.04592,18
116.00445,173
143.01538,221
143.06152,6
161.02401,12
171.01045,1000
171.07818,37
213.03231,6
230.05868,51

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
43.0312,122
53.01533,67
55.03187,32
60.05807,885
60.09906,28
61.98178,93
63.99752,308
64.02763,10
65.01585,8
66.02303,22
69.01076,16
73.98251,45
80.0274,9
82.04273,8
86.03715,11
88.99328,194
91.00848,7
100.99363,113
108.04565,200
116.00409,1000
116.04468,38
116.06066,34
143.01541,104
143.03743,13
171.01048,55

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
40.01938,6
95.02507,287
105.07048,144
113.03583,8
141.06725,1000
141.11223,36
141.12904,26
227.20079,15
245.03525,24
245.1282,10

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
40.01741,6
43.05611,11
77.03933,18
79.05412,10
95.02529,1000
95.06216,30
105.07142,370
105.12548,7
111.04519,11
113.03684,56
141.06817,231
141.11235,7
198.03726,6
200.05076,11
212.05669,24
230.00707,9
245.03355,6

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
40.01921,17
67.03014,59
68.01493,22
77.0396,139
79.05479,113
95.02522,1000
95.06211,30
95.09694,5
95.31646,6
95.5576,6
95.65548,6
96.0279,5
103.05476,63
105.07129,334
105.10977,7
139.05482,13
186.04045,8
187.04065,21
197.03007,6

Name: DOXEPIN
Precursor_mz: 280.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
Formula: C19H21NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
58.06627,45
84.08216,21
91.05534,12
107.05043,103
115.0559,7
117.07106,18
129.07087,5
141.07168,12
142.079,6
207.08258,7
207.11791,9
217.10239,6
235.11325,122
280.17458,1000

Name: DOXEPIN
Precursor_mz: 280.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
Formula: C19H21NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
43.01793,5
55.01911,8
58.06619,397
70.06603,20
72.08174,10
77.03995,24
79.05527,20
84.08191,246
84.1303,9
85.09005,25
91.05521,146
105.07174,12
107.05059,1000
115.0557,78
117.07089,179
117.1285,5
119.05021,22
121.06555,6
128.06389,7
129.07105,80
131.05091,27
141.07115,115
142.07915,53
143.08662,13
157.06631,7
165.07089,22
166.08008,14
167.08688,24
173.12172,15
178.07886,26
179.0879,33
181.10247,20
186.12973,14
191.08665,15
192.09402,23
193.10199,11
194.07393,61
195.08197,69
202.07923,44
207.08213,67
207.11832,95
209.09762,45
215.08647,6
217.10249,82
219.08172,8
220.08995,88
233.09745,7
235.11314,349
280.17128,821

Name: DOXEPIN
Precursor_mz: 280.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
Formula: C19H21NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 84
41.03977,5
42.03446,57
43.01872,13
43.04251,11
44.05029,6
51.02387,11
53.03924,11
55.0186,24
55.05417,9
58.06622,336
58.09525,11
65.03992,28
69.0338,6
70.0662,133
71.07443,10
72.08167,13
77.03975,404
79.05548,375
82.06629,25
84.08202,354
84.13014,11
85.08998,34
91.05549,435
91.10554,15
103.05554,25
104.06384,9
105.03459,6
105.07089,20
107.05053,1000
115.05561,436
116.06244,6
117.07116,226
117.11284,6
117.1287,6
119.05054,18
127.05592,24
128.06343,80
129.07149,129
131.05083,74
141.0712,251
141.11701,8
141.13321,7
142.07905,64
152.06347,52
153.07111,11
157.06612,13
158.09818,7
165.07126,239
165.11992,7
165.13895,8
166.07949,130
167.08759,134
168.05766,5
170.09807,7
172.11244,6
176.06488,6
177.07065,21
178.07926,221
178.1297,7
179.0873,109
181.06649,8
181.10224,9
189.07211,28
190.07974,25
191.08707,128
192.09478,102
193.06617,12
194.07408,170
195.08177,18
201.07132,27
202.07917,330
203.08686,37
205.06555,26
205.10423,7
207.08255,51
207.116,6
208.08929,7
215.08751,81
216.09545,17
217.10241,22
218.07415,7
219.08224,126
220.08992,144
233.09648,5

Name: ATROPINE
Precursor_mz: 290.1750696
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Formula: C17H23NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
93.07272,19
124.11487,103
290.1818,1000

Name: ATROPINE
Precursor_mz: 290.1750696
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Formula: C17H23NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
67.05675,11
77.0413,12
82.06766,8
91.05718,16
93.07244,217
95.08828,8
96.08338,6
121.06772,8
124.11557,901
125.12293,14
142.12576,9
260.16786,19
290.17977,1000

Name: ATROPINE
Precursor_mz: 290.1750696
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Formula: C17H23NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.04044,12
42.03544,13
44.05143,33
51.02497,10
55.05637,12
56.05179,14
57.05959,18
58.06762,16
65.0411,21
67.05675,307
68.05181,50
70.06733,55
77.04109,315
79.05709,28
82.06774,92
83.0754,55
91.05704,369
93.07285,1000
94.06804,14
95.07555,21
95.08814,69
96.08349,56
98.0994,28
103.05723,148
108.08371,10
109.09154,14
121.06777,54
122.0995,8
124.11518,656
125.12299,7
140.11007,18
142.12572,77
290.1782,7

Name: THIORIDAZINE
Precursor_mz: 371.1610168
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
Formula: C21H26N2S2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
98.09682,31
126.128,98
371.16252,1000

Name: THIORIDAZINE
Precursor_mz: 371.1610168
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
Formula: C21H26N2S2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
58.06504,11
98.09653,525
126.1281,1000
258.04224,29
371.16108,511

Name: THIORIDAZINE
Precursor_mz: 371.1610168
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
Formula: C21H26N2S2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
42.03327,6
44.04866,21
55.05462,20
58.06498,170
58.09425,6
70.06464,80
84.08035,10
95.08507,8
98.09648,1000
126.12781,472
126.17083,20
199.04736,6
211.04433,18
225.06392,5
226.06835,33
243.01571,15
245.02996,6
258.03935,27

Name: NICARDIPINE
Precursor_mz: 480.2129117
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
Formula: C26H29N3O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
91.05439,7
148.11222,54
166.12268,146
315.09803,116
359.12485,22
480.21358,1000

Name: NICARDIPINE
Precursor_mz: 480.2129117
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
Formula: C26H29N3O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
58.06522,7
91.05468,50
148.11204,435
148.15763,18
166.1229,454
166.17156,17
269.10544,11
298.0942,9
315.09795,1000
315.18985,40
359.1243,215
359.19295,6
359.2212,6
480.21242,195

Name: NICARDIPINE
Precursor_mz: 480.2129117
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
Formula: C26H29N3O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 65
56.0472,7
58.06288,6
65.03846,7
67.01795,19
74.05823,7
91.05419,1000
91.09072,42
91.10428,39
105.06973,74
111.04329,12
148.11235,299
163.06066,8
165.07989,10
166.12377,63
171.10464,9
176.03345,5
181.08483,5
183.10326,13
184.10978,5
192.09984,7
193.11055,17
196.07569,14
198.091,5
200.03635,8
208.07777,7
209.08382,12
210.09102,49
211.09883,42
217.06004,12
226.08636,105
227.08221,25
229.1109,13
235.06048,14
236.07228,26
238.07473,18
239.07879,12
240.10132,19
241.05894,6
241.10924,18
242.07994,12
253.07307,8
254.08119,82
255.07809,35
256.09703,9
257.09257,16
267.08861,82
268.09754,88
269.10514,325
269.16516,10
269.18955,7
270.07554,5
270.09968,13
283.07233,103
284.08898,13
285.09737,7
287.10774,5
297.08669,5
298.09493,117
300.07875,5
313.13122,30
315.09746,695
315.16385,26
327.09628,7
331.0953,10
359.12428,162

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
61.03177,49
73.0331,41
85.03272,601
85.06697,9
91.0432,405
91.07917,8
91.18869,18
97.03261,148
97.1902,6
97.22789,5
103.04262,55
103.24914,10
109.03115,65
111.05218,6
115.03915,13
115.30531,6
127.04366,282
127.25483,6
145.05359,851
145.0991,12
145.45439,6
163.0466,40
163.06519,1000
163.11404,11
163.26915,5
163.47059,7
163.50361,22
164.13465,7
193.0123,25
213.71914,8
214.48971,19
217.08284,6
222.91169,6
225.93092,7
240.03184,16
241.98427,30
248.97208,31
250.99773,10
255.97624,5
259.81746,7
269.01949,10
278.98704,19
284.36821,8
288.93973,8
297.02022,21
297.9461,39
306.95407,8
307.10593,7
316.34861,14
317.01372,30
325.08324,6
325.11753,49
325.94165,31
335.02284,9
342.81709,7

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
43.01993,12
57.03804,17
61.03212,378
61.06349,9
61.156,7
69.0363,48
73.03347,189
81.03713,25
85.0322,1000
85.08259,7
85.41946,5
87.04891,14
90.71776,10
91.04335,602
91.07937,11
91.24843,11
97.03308,197
97.25873,7
99.04839,39
109.03365,11
112.11708,44
115.04212,11
127.04332,141
142.01203,23
145.0543,295
145.14033,9
147.35053,9
148.97927,39
163.06486,88
163.52639,8
168.98247,25
172.8756,5
176.97072,19
182.03563,47
225.92595,15
248.97464,13
250.9893,7
288.96877,9
296.91403,12
298.9721,21

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
43.0207,99
43.03623,10
45.03619,49
53.04182,150
54.03714,21
55.02205,27
55.0578,55
55.07099,8
56.96945,10
57.03648,228
61.03211,1000
61.06178,15
61.0745,9
61.15328,5
61.20764,9
61.27266,12
61.30666,19
61.32731,12
62.98464,10
69.03602,92
73.03237,495
73.06661,11
73.36287,7
81.03872,26
85.03235,909
85.06906,10
85.26217,13
85.35203,5
87.036,13
91.04233,99
97.03324,207
97.1628,10
97.34099,8
99.04909,54
101.02715,85
109.02963,32
109.28776,7
115.00112,55
127.04294,104
127.87126,17
128.95358,37
129.89833,5
130.96992,33
134.97822,76
140.99564,46
145.05651,46
147.2957,18
171.91284,6
180.94933,29
187.42825,24
190.84944,33
204.81909,25
228.94186,33
251.00188,11

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
43.01687,12
77.03768,14
79.0542,339
91.05331,14
93.07005,40
103.05425,863
103.09273,11
103.23789,5
103.42397,9
105.07061,10
107.04948,559
107.10397,6
107.29744,6
121.02906,6
121.0651,1000
121.1071,15
121.1209,8
121.34374,7
121.42355,5
121.53048,5
121.60315,5
131.04962,324
136.99021,7
149.06074,63

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
43.01847,6
51.02222,37
65.0392,12
77.03851,172
79.05439,543
79.08827,14
79.1022,7
91.05424,31
93.06915,39
102.04796,6
103.0548,1000
103.09311,20
103.56641,6
105.07007,9
107.0488,185
120.04199,9
120.64047,5
121.06477,89
152.06172,11
165.07135,11
167.00549,10

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
51.02239,131
65.0409,18
77.03874,1000
77.07175,23
79.05486,195
91.05436,42
102.045,18
103.05384,119
152.06068,8

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
58.06524,1000
104.07054,147

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
43.04163,6
56.04901,5
58.06515,1000
104.06981,6

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
42.03339,399
42.05783,6
42.06861,5
42.08439,5
42.16106,5
42.1877,8
43.04193,253
43.06619,10
43.24509,5
44.04927,274
44.07528,6
56.04916,59
57.05693,18
58.0652,1000
58.09404,26
58.14684,5

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
65.03869,35
77.03844,7
93.03396,36
95.04908,30
121.02884,1000
121.08587,37
138.05534,569

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
44.01354,11
65.03876,358
65.06936,11
77.03888,35
93.03367,283
93.07088,8
93.08524,7
95.04977,21
121.02896,1000
138.05574,7

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.02282,330
39.04649,9
44.01331,27
51.02273,45
53.00216,13
64.03094,6
65.03876,1000
65.06927,36
67.05265,6
75.02246,13
77.03855,40
93.03363,50
102.0345,12
121.02784,25

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
67.05503,6
95.04931,23
99.04454,7
112.05185,15
123.04472,42
124.05131,6
127.07565,10
140.04687,36
155.07113,1000

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 63
41.03836,45
43.01795,19
43.02827,18
52.0313,20
53.00198,6
53.03762,31
55.01813,27
55.05454,20
59.01334,21
59.04929,9
59.06998,6
65.03829,128
66.04628,22
67.01748,46
67.05441,79
68.99758,59
69.03377,76
71.0129,9
71.04876,18
77.03895,79
79.018,14
79.05332,9
80.02579,56
81.03309,14
82.04125,92
83.01205,6
83.04889,57
84.05706,16
85.02825,6
89.05999,20
93.03312,49
94.04199,28
95.04938,649
95.10095,19
97.029,349
97.066,19
99.04469,320
99.08111,14
99.09555,7
107.01286,10
108.02091,195
109.02925,13
109.06429,7
110.03593,11
111.04435,142
112.05213,810
112.09301,24
112.10879,24
113.05831,23
121.02984,6
122.03592,39
123.04429,369
123.08636,9
124.05216,94
125.02415,67
125.05979,11
127.07667,41
137.05947,7
139.03776,13
140.04755,290
140.09156,6
140.11034,6
155.07045,1000

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 73
39.02278,278
39.04641,6
40.02967,8
41.03871,402
41.06286,9
42.01004,18
43.0182,246
43.05284,11
45.03306,15
50.01449,33
51.02351,151
51.05137,7
52.03057,482
52.06891,10
52.54198,10
53.00179,22
53.03826,139
53.05236,10
54.04661,145
55.01768,178
55.05457,83
56.02601,52
57.03365,18
59.01268,485
59.04101,10
59.05398,11
59.41279,5
63.02283,39
64.02981,23
65.03862,258
66.0466,72
67.01825,235
67.05521,32
68.02546,26
68.99742,579
69.03353,1000
69.06549,21
69.08688,11
69.1853,5
69.20834,6
69.27764,11
71.05118,9
77.0386,68
79.01819,280
79.05215,23
80.0254,115
81.0345,49
82.00763,6
82.04171,170
83.01191,55
83.04944,119
92.0256,7
93.03473,11
94.04085,41
95.01054,14
95.04959,63
96.01903,11
97.02898,846
97.08176,13
97.09038,7
99.04459,762
99.09584,16
99.30873,8
107.01593,5
108.02038,98
109.0295,35
110.03511,16
111.04328,83
112.05228,87
121.0293,5
122.03737,8
123.04211,28
125.02396,69

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
65.04009,8
77.04048,40
92.05182,17
93.05938,9
94.06715,534
120.04661,506
138.0578,1000
166.08799,225

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
51.02481,8
65.04052,76
67.05596,9
77.04048,425
92.05145,245
92.08787,10
93.05948,60
94.06737,879
120.04689,1000
138.05663,215
138.10147,7

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
39.02459,58
41.04043,5
44.99892,8
51.0245,238
51.05237,8
51.06265,8
65.0407,976
66.03606,24
66.04815,34
67.0565,11
75.02494,9
77.04078,1000
92.0515,517
93.05923,156
93.09638,6
94.06711,62
120.04719,106

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
60.0556,66
74.02437,6
84.08075,230
84.11586,7
85.06299,7
86.07101,5
86.09654,32
97.07535,6
102.09104,8
111.09132,5
126.10209,55
127.0857,9
130.08674,124
144.1133,561
144.15885,21
144.19105,6
145.14504,9
147.11373,9
155.08058,8
172.1088,100
189.13514,1000

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
41.03857,9
43.01833,6
43.02812,19
44.04847,10
55.05361,5
56.0499,15
57.06897,14
60.05583,112
67.05458,40
69.06927,13
74.02411,12
82.06448,11
84.08117,1000
84.11656,46
84.20241,6
85.06514,99
86.09668,84
97.07624,12
99.09381,8
102.09079,17
109.07679,12
111.09272,15
112.0754,9
113.0583,9
126.10293,53
130.08608,114
144.11335,502
144.15842,17
172.10878,36
189.13516,37

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
39.02176,17
41.0384,132
42.03272,7
43.01805,46
43.02925,119
43.04203,20
44.03656,14
44.04974,49
44.41513,6
45.04391,10
46.02804,22
54.03216,11
55.02792,16
55.05445,116
56.04968,529
56.07807,15
57.03416,15
57.06985,69
59.04853,84
60.05556,111
65.03845,40
67.05459,294
69.05784,10
69.07095,39
72.05642,25
73.06465,9
74.02384,21
78.03245,6
82.06568,40
84.08106,1000
84.11631,34
84.15221,7
84.25083,12
85.06486,36
86.09605,23
99.09218,20
109.07665,8
112.07647,8
113.05911,7
126.10392,5
144.11346,16

Name: MYRICETIN
Precursor_mz: 319.0448433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
319.04005,1000

Name: MYRICETIN
Precursor_mz: 319.0448433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
137.01856,7
153.01331,35
165.01338,25
179.02847,11
195.02364,6
217.0438,12
245.03958,26
263.04842,17
273.03619,25
290.03496,8
301.03009,8
319.03977,1000

Name: MYRICETIN
Precursor_mz: 319.0448433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 121
43.01371,25
51.01815,7
53.03358,13
55.01408,23
65.03412,72
67.01303,37
68.99296,270
69.02984,36
71.00887,21
77.03385,24
79.01387,59
80.02141,20
81.02967,72
81.06495,7
83.00623,11
83.04454,16
91.04976,8
93.0288,47
95.00749,6
97.0235,41
103.05082,14
105.0291,25
107.00919,14
109.02332,100
110.02856,6
111.00226,82
111.03877,35
115.0498,31
117.03006,8
117.0646,22
119.00735,15
119.0437,6
121.023,48
121.06039,49
122.03181,7
123.00144,6
123.03942,13
124.0101,10
125.01834,73
126.02658,20
127.03234,9
127.04782,28
131.04437,6
133.0243,36
133.06082,38
135.04047,26
136.0107,7
137.0187,195
138.02497,21
139.03307,18
141.012,6
143.042,10
144.05334,7
147.0377,32
149.05584,7
150.02337,8
151.03513,11
152.00497,6
153.0134,1000
153.04977,46
153.34421,6
155.04125,9
157.25407,5
159.03772,13
161.02065,18
161.05415,47
163.03357,22
165.01316,144
166.02186,22
171.03821,83
173.05282,8
174.0232,6
175.03452,21
176.03776,6
177.05166,8
179.02873,93
185.01622,7
187.03551,8
189.01499,10
189.04902,117
191.02771,18
192.03891,17
193.01012,19
193.04364,19
194.01705,9
195.0251,18
198.02606,9
199.03289,31
199.20042,5
200.04112,13
203.02844,69
204.03664,24
205.00869,7
205.04599,11
206.05483,5
207.02015,13
207.06035,13
208.03137,12
209.03973,12
216.03289,16
217.00844,14
217.04379,347
217.09627,8
219.02435,31
221.0022,15
221.04262,11
227.03048,33
229.04504,31
230.01629,9
231.02214,15
232.0271,8
235.05434,25
244.03042,28
245.03979,217
245.09819,6
255.02224,31
257.03776,6
262.0393,9
273.03544,109
301.03219,12
319.03921,20

Name: VALSARTAN
Precursor_mz: 436.2343158
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
178.0783,8
180.08171,18
190.06692,10
194.09562,8
206.08475,6
207.09221,171
207.14631,6
235.09888,938
235.17835,39
291.15047,1000
293.16443,7
306.17256,599
352.17754,298
352.24632,12
352.27366,10
362.2239,439
362.2937,20
362.32282,17
363.22337,6
390.22692,12
408.22922,250
408.30517,10
408.33261,7
418.22495,435
418.30101,19
418.32968,15
436.23612,131

Name: VALSARTAN
Precursor_mz: 436.2343158
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
84.08018,9
98.05977,10
153.07039,13
178.07793,22
179.08556,8
180.08179,81
190.06606,72
191.07382,11
192.08203,54
194.09692,59
206.08474,27
207.09254,940
208.07628,10
209.10878,15
235.09896,992
291.15051,1000
293.1653,6
306.17244,322
306.26135,10
345.19816,5
352.17916,45
362.22354,63
418.2242,7

Name: VALSARTAN
Precursor_mz: 436.2343158
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
54.03403,7
55.05461,26
57.0701,29
72.08052,6
77.03859,15
79.05399,7
80.04931,11
84.08126,12
115.05426,12
129.04492,12
140.05039,33
141.07085,7
151.05548,13
152.0628,19
153.07016,169
163.05483,32
165.07099,23
166.06574,11
167.07533,22
177.06926,9
178.07766,184
178.12933,6
179.08046,31
180.08142,603
181.0652,15
181.07668,14
190.06558,437
190.1175,17
191.07377,58
192.07745,167
193.08937,30
194.0971,48
195.08236,13
205.07689,62
206.08395,307
206.13988,13
206.15946,11
207.09222,1000
208.07666,142
208.13055,6
209.10792,46
221.10726,5
235.09497,83
247.08848,6
290.14167,7
291.15006,63

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
43.01964,14
56.05132,6
60.0461,325
68.05108,24
69.03457,12
70.06654,6
72.04634,13
80.05195,27
81.03535,13
82.06665,7
84.04637,229
96.04641,145
97.03064,66
98.06226,150
99.04642,12
108.04722,56
109.03058,29
110.0626,5
114.05869,8
116.07252,13
122.0629,6
124.04125,6
126.05734,1000
127.0414,81
138.05731,682
140.07239,10
144.06807,792
145.05119,5
150.05755,10
168.06815,210
186.07877,708
204.08911,424
222.09853,19

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
41.04021,28
42.03447,9
43.01909,73
43.05608,11
44.05103,31
45.03533,9
53.04011,27
55.01847,18
55.05567,45
56.05128,54
58.03001,15
58.06663,6
60.04616,343
61.02976,32
68.05131,92
69.03534,82
70.03096,7
70.06676,76
71.05025,9
72.04635,68
73.0301,31
80.05166,112
81.03541,100
82.03097,9
82.06686,23
83.0158,17
83.05177,27
84.04641,1000
85.03003,11
86.06223,14
96.04663,491
97.03089,191
97.05361,25
98.02586,19
98.06222,488
99.04654,51
100.04177,8
108.04699,119
109.03071,108
110.06191,13
114.05716,28
115.04199,5
116.07267,34
122.0624,23
124.04138,8
126.0573,826
127.04167,84
138.05751,718
144.06815,726
150.05725,17
156.06662,5
162.07813,6
168.06775,38
186.07826,44
204.09077,6

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 70
39.02478,17
41.04007,334
41.06443,7
42.03512,139
43.01924,452
43.04267,15
43.05548,59
44.01483,64
44.05095,189
45.03518,90
46.02966,6
51.02371,8
53.04026,480
53.0686,10
54.03559,87
55.01943,256
55.04335,37
55.05591,207
56.0136,8
56.05131,519
56.07966,9
57.03488,40
57.05903,10
58.03038,40
58.06707,21
60.04618,287
61.03018,50
65.04068,9
67.04309,30
68.05125,347
69.03542,436
69.05974,55
69.07869,5
70.03099,111
70.06694,303
71.01438,8
71.05133,23
72.04637,165
73.03022,72
78.03503,31
79.02054,6
80.02741,7
80.05176,333
81.03547,284
82.03136,51
82.06744,61
83.01433,115
83.03874,68
83.05008,40
84.04646,1000
85.0312,8
85.05349,11
86.06206,11
96.0465,860
97.0306,178
97.05424,106
98.02652,16
98.06216,254
99.04668,16
100.04092,18
108.04661,77
109.03079,100
110.06312,13
113.04922,10
114.0582,10
122.06173,10
124.04246,9
126.05737,45
138.05718,60
144.06779,31

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
65.05976,8
91.07785,557
107.07368,17
108.10563,5
109.08983,12
118.09064,29
119.07468,359
136.10176,1000

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
65.05985,37
77.06099,11
81.09268,7
91.07778,1000
94.06477,6
107.07361,88
109.08937,12
117.08234,9
118.09048,22
119.07451,122
136.10176,57

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
39.04042,63
41.05654,41
42.05155,14
43.03604,9
43.0599,10
51.0422,72
53.05822,17
55.03793,44
63.04383,40
65.05985,1000
66.06737,27
75.04518,22
77.06106,412
79.07682,68
80.07261,5
81.05591,9
89.06177,17
90.07005,22
91.07791,695
92.07392,6
93.05694,7
93.08126,7
94.06519,41
101.06282,12
107.07378,256
117.08204,24
118.09083,14

Name: N-BUTYRYLGLYCINE
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.04037,37
43.0558,404
43.09057,10
48.04663,16
71.05089,539
71.09573,15
76.04072,1000
76.07447,26
100.07576,6
117.93308,6
128.07254,14
146.08072,10

Name: N-BUTYRYLGLYCINE
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
41.03986,158
43.05579,1000
43.08126,32
71.05059,198
76.04062,107

Name: N-BUTYRYLGLYCINE
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
39.0244,103
41.04008,1000
41.06468,34
41.08009,7
43.05564,707
43.08155,17
43.20277,7
43.30991,8
43.39227,24
43.51199,15

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
43.02006,26
46.03025,9
55.01997,19
55.05676,193
55.08544,6
57.03572,14
57.07306,6
59.05161,6
67.05712,21
69.03607,18
69.07262,17
79.05729,75
81.07329,44
82.06742,10
83.05255,14
83.08853,115
95.08763,14
97.10444,155
107.08925,118
124.11527,52
125.0997,57
142.12586,1000
142.18921,39
160.13663,440

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.04086,28
43.01973,44
43.05594,16
45.0355,16
53.04156,8
55.02069,57
55.05678,1000
55.08548,44
56.05195,9
57.03593,13
57.07218,24
59.05155,29
67.05697,35
69.03538,7
69.0727,63
70.06787,6
77.04403,5
79.05727,126
81.07289,99
82.06719,9
83.05214,19
83.08817,165
86.06204,6
87.08407,5
91.05668,23
95.0878,12
97.10457,59
101.09893,10
105.07401,8
107.08888,56
124.11545,20
125.09915,12
142.12618,63

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02515,39
41.04098,125
43.01953,58
43.05566,37
45.03582,44
51.0242,5
53.04098,79
55.02018,87
55.05679,1000
55.08546,36
59.05173,37
65.04121,16
67.05719,6
69.07329,6
77.04155,46
79.05701,50
81.07267,11
83.08967,5
91.05844,24

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
45.03421,11
55.01835,1000
55.04717,42
57.03449,143
77.03891,58
79.055,83
91.0547,36
103.05523,55
105.07045,465
105.12487,13
107.04993,856
107.08988,36
115.05523,65
117.07064,30
119.0494,21
120.05778,42
121.06572,40
127.05787,7
133.06598,136
135.04536,5
135.08128,680
135.12479,25
145.06582,192
148.0526,9
163.07643,599

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
51.02359,18
55.01841,1000
55.04724,37
57.0342,292
57.06356,8
57.07377,8
65.03882,27
77.03917,601
77.07229,19
79.05525,724
79.08935,26
84.95983,9
89.0384,6
91.05494,195
92.06213,10
102.0466,39
103.05531,291
105.03565,9
105.07039,601
105.12445,14
107.04984,639
107.0891,26
107.10423,21
109.06686,7
115.05544,277
115.09627,5
116.06329,7
117.07111,17
119.04982,18
120.05806,85
121.06477,25
127.05581,5
130.04184,20
131.04999,58
132.06179,12
133.06643,28
135.04478,9
135.08186,79
145.06659,50
147.04711,22

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
39.02288,14
41.039,15
45.03387,5
51.02321,209
51.05033,5
53.03975,9
55.01843,87
57.034,46
63.02346,7
65.0395,150
66.04651,13
74.0167,8
75.02249,9
77.0393,1000
77.07234,35
78.04747,29
79.05472,127
89.03937,40
90.04652,8
91.05531,336
91.09211,10
92.06357,12
94.04256,13
102.04684,38
103.05502,86
107.04942,12
115.05522,82
120.05778,6
127.05653,6
131.05018,41
147.04376,6

Name: PHTHALIC ACID
Precursor_mz: 189.0158267
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Formula: C8H6O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
84.08489,139
145.35269,66
189.01312,1000

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
57.07726,6
65.05855,8
91.07909,69
107.07381,10
108.10751,9
109.09134,30
117.08488,11
118.06646,13
118.09318,5
119.07719,83
121.09323,31
135.09637,122
150.12046,1000
150.16647,27
150.30824,6

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
42.05305,166
42.06574,9
56.07137,13
57.07884,174
58.05051,14
65.06105,42
77.06347,31
79.0789,6
80.07397,10
81.09396,26
83.07117,18
85.96797,25
89.06507,10
90.07153,9
91.07971,706
91.3024,7
91.34384,6
93.09481,41
94.06569,16
103.07785,14
106.10113,7
107.07582,435
107.11596,8
107.41465,6
108.08229,56
108.11793,5
109.09266,50
115.08323,6
116.07731,10
117.0845,110
118.06627,36
118.09335,45
119.07657,224
120.07358,68
120.10725,23
121.09203,57
121.43964,8
122.08633,9
122.12233,7
132.10906,15
133.07766,16
133.11431,25
134.08729,141
135.09613,1000
135.14041,17
135.15712,13
135.25417,6
135.46437,6
135.61039,9
149.10903,22
150.12046,625
150.16753,10

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 58
39.04181,40
42.05273,89
53.06013,93
53.07432,8
55.03912,116
55.05312,14
55.07654,31
56.07094,37
56.98715,13
57.07878,88
63.04492,10
64.0531,12
65.06165,289
65.09179,7
69.05528,15
72.961,22
77.06256,768
77.11074,8
77.33059,7
77.37002,5
79.07778,255
80.07321,53
80.0837,29
81.094,44
89.06434,10
90.07167,32
91.07994,298
92.07474,8
93.05938,26
94.06673,58
94.98656,6
96.72926,6
103.08035,24
103.49354,8
106.091,122
106.21527,8
106.3693,5
107.07565,1000
107.11605,23
107.38537,10
107.51189,14
107.65331,11
108.08483,49
108.15414,8
108.53026,9
109.09039,11
116.07453,82
117.08346,44
118.06785,14
118.09214,32
120.07219,163
120.11035,15
121.08916,47
130.09183,36
134.08849,224
134.24987,5
134.2861,9
135.09617,118

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
43.01739,400
43.0431,14
57.06971,47
60.93792,39
67.01826,250
80.02165,63
81.06981,232
81.31302,8
85.19372,17
90.94682,149
91.05382,36
94.95944,27
95.00702,98
95.08369,11
95.09369,6
97.02447,55
97.06491,73
97.08301,8
105.0329,61
106.94204,57
107.08579,54
107.12535,7
108.97463,20
109.06597,286
110.99402,43
111.0065,42
111.04149,48
111.21373,9
113.03909,31
118.9544,33
119.00737,41
119.02882,6
120.95248,32
122.94772,22
123.04276,90
123.07984,149
127.03862,230
127.07725,54
127.95356,46
133.97649,7
134.93971,27
136.93104,59
136.95264,13
137.55616,12
138.98606,10
140.96113,21
151.03888,579
151.09152,59
151.23033,5
151.26139,7
153.65855,8
169.05039,1000

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 58
39.02011,20
40.96835,55
40.98245,7
43.01743,1000
43.05211,12
43.08415,14
44.04801,79
53.03772,45
55.05379,85
55.06853,6
60.93781,34
67.01797,353
67.05407,93
67.17648,12
68.9965,119
71.9343,14
77.03794,68
78.98335,26
79.05439,45
80.94521,61
81.07022,251
81.10107,6
84.01172,106
85.02906,275
85.06542,6
88.93504,23
90.94758,77
91.05348,39
92.05867,80
92.99868,169
93.03219,23
95.01899,28
95.04703,144
103.01497,67
104.93231,39
106.94227,150
108.96793,33
109.02584,124
109.06422,205
109.12064,7
109.47942,14
111.0452,70
118.05792,14
121.01033,101
121.02652,62
123.04441,213
123.06446,57
123.08145,87
123.233,33
124.02502,16
127.03872,131
133.25479,6
136.9705,29
137.02218,35
149.02491,24
151.03845,115
151.2776,6
169.04903,147

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
39.02224,197
41.03889,40
43.01745,1000
43.04244,10
43.0545,9
43.21653,22
43.23032,70
51.02458,167
51.94133,168
53.03741,718
59.92984,391
59.95967,20
60.18326,21
60.93635,483
62.9902,107
63.94177,416
65.03863,717
65.0743,15
66.04247,109
67.01717,597
67.2762,27
67.88995,14
68.99668,983
69.02886,35
69.24555,26
72.93824,14
77.03806,159
77.28792,21
78.96483,118
78.9837,414
79.03277,12
79.28473,18
80.94472,375
80.97837,8
81.0941,34
87.93616,146
90.95773,145
111.0422,281
117.4132,9
128.94882,43
144.59589,27

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
43.0188,7
125.01726,14
129.01283,13
134.06189,38
135.07151,42
153.01345,56
157.00774,141
170.03991,1000
170.08912,40
181.00863,100
199.01852,295
199.0722,8
216.04504,139

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
65.04117,10
79.05618,17
89.04035,11
90.04863,11
93.03563,23
94.0435,46
106.06776,95
107.05093,8
108.05844,7
111.0001,5
116.05171,29
117.05865,8
118.06533,7
120.04623,14
120.05945,25
125.01836,148
129.01318,115
134.06325,316
134.10758,8
135.0705,517
135.13166,15
135.18569,7
141.01214,19
143.02707,15
153.01322,301
157.00819,377
157.05517,10
170.03996,1000
170.08912,32
170.14096,5
171.02329,16
181.00892,78
199.01766,34

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 59
39.02462,28
43.02024,31
43.04413,12
44.9981,7
51.0249,40
56.01479,13
58.03017,17
63.02478,60
65.04108,395
65.08508,6
66.04855,20
67.0428,8
75.02552,9
77.04107,152
78.0472,14
79.05688,314
79.09132,6
80.06402,9
89.04098,319
90.0492,71
91.05764,104
92.0252,6
92.05158,47
93.03638,189
94.04392,471
94.08218,9
99.00181,48
101.03899,7
102.05033,10
105.05949,10
106.06765,262
107.05199,332
107.09183,7
108.04375,5
108.05934,126
111.0023,25
116.0523,98
117.03705,19
117.05951,91
118.04398,199
118.06875,149
120.04741,257
120.08947,6
125.01816,616
125.0601,15
127.03599,20
129.01354,165
133.03237,14
133.05038,16
134.06254,971
134.10756,26
134.53519,5
135.07081,1000
135.114,27
135.14443,11
141.0127,35
147.04566,7
153.01431,85
170.03912,7

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
43.0188,7
125.01726,14
129.01283,13
134.06189,38
135.07151,42
153.01345,56
157.00774,141
170.03991,1000
170.08912,40
181.00863,100
199.01852,295
199.0722,8
216.04504,139

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
65.04117,10
79.05618,17
89.04035,11
90.04863,11
93.03563,23
94.0435,46
106.06776,95
107.05093,8
108.05844,7
111.0001,5
116.05171,29
117.05865,8
118.06533,7
120.04623,14
120.05945,25
125.01836,148
129.01318,115
134.06325,316
134.10758,8
135.0705,517
135.13166,15
135.18569,7
141.01214,19
143.02707,15
153.01322,301
157.00819,377
157.05517,10
170.03996,1000
170.08912,32
170.14096,5
171.02329,16
181.00892,78
199.01766,34

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 59
39.02462,28
43.02024,31
43.04413,12
44.9981,7
51.0249,40
56.01479,13
58.03017,17
63.02478,60
65.04108,395
65.08508,6
66.04855,20
67.0428,8
75.02552,9
77.04107,152
78.0472,14
79.05688,314
79.09132,6
80.06402,9
89.04098,319
90.0492,71
91.05764,104
92.0252,6
92.05158,47
93.03638,189
94.04392,471
94.08218,9
99.00181,48
101.03899,7
102.05033,10
105.05949,10
106.06765,262
107.05199,332
107.09183,7
108.04375,5
108.05934,126
111.0023,25
116.0523,98
117.03705,19
117.05951,91
118.04398,199
118.06875,149
120.04741,257
120.08947,6
125.01816,616
125.0601,15
127.03599,20
129.01354,165
133.03237,14
133.05038,16
134.06254,971
134.10756,26
134.53519,5
135.07081,1000
135.114,27
135.14443,11
141.0127,35
147.04566,7
153.01431,85
170.03912,7

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
55.01762,6
91.0529,36
107.04895,106
111.04304,11
119.05015,104
120.0562,25
121.02902,9
123.04343,7
135.04406,242
135.08897,8
136.05162,8
145.0647,8
155.08374,6
159.08062,8
165.06992,17
169.06372,11
181.06565,5
183.07897,27
187.07374,6
193.06503,20
201.09093,9
211.07547,50
214.05823,7
229.08588,1000

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
55.01763,22
65.03836,12
67.05438,12
68.99681,14
71.01243,10
77.03798,20
91.05408,305
91.0914,8
93.03191,7
95.0478,18
97.02936,6
105.07015,17
107.04895,1000
107.08887,37
107.10331,29
109.02914,48
111.0444,43
119.04965,200
120.05687,76
121.02918,61
121.06487,6
123.04384,75
127.05421,5
131.04925,18
131.08461,6
133.06131,7
135.04425,473
135.08818,11
135.10502,8
135.29913,6
136.05069,74
137.02355,14
141.07007,35
142.07171,6
144.0579,9
145.06495,26
153.06953,14
154.07578,8
155.08432,35
157.06395,22
159.07842,19
160.05323,17
161.09491,6
165.06939,133
168.05599,11
169.06461,10
171.04416,11
173.06139,22
181.0653,9
183.08051,121
184.08537,8
185.05847,5
187.07245,18
193.06423,46
201.0885,11
210.06317,12
211.07727,54
212.07507,6
214.06219,14
228.06808,10
229.08519,85

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 90
43.01681,36
50.014,13
51.02231,113
55.01797,217
55.05521,13
63.02281,27
65.03853,267
67.01743,22
67.05347,42
68.99668,112
69.03209,5
74.09009,9
75.02142,22
76.03125,10
76.84042,9
77.03869,1000
77.07185,27
77.09579,8
77.30361,5
78.04736,30
79.05499,141
80.05899,9
81.03432,14
82.04054,23
87.02138,17
89.03904,16
91.05451,527
91.09134,15
91.27837,6
93.03306,14
94.04232,11
95.04742,17
101.03812,8
103.05443,37
105.06882,11
107.04927,966
107.08853,30
107.11483,11
107.2983,5
109.0285,25
110.03504,9
111.04366,7
115.05452,111
116.06307,14
116.4336,6
117.0677,8
117.17639,5
118.04053,35
119.05005,74
120.05645,160
121.02856,85
127.05442,82
128.06125,67
129.06935,34
131.0491,77
131.08767,8
132.05499,12
136.05149,9
139.05554,42
140.06113,10
141.07161,53
141.2026,13
143.04678,23
144.05638,25
144.19112,6
145.06406,23
151.05142,20
152.06181,176
152.54713,6
153.06906,142
153.11655,6
154.07682,56
155.04553,14
157.0664,54
163.05083,14
164.06198,177
165.06975,462
165.1377,8
165.1734,8
165.77734,7
166.07356,29
168.05479,42
169.06357,20
181.06379,80
182.07245,7
183.07739,21
193.0643,7
194.06986,8
199.0747,33
210.06484,25

Name: PROCAINAMIDE
Precursor_mz: 236.1757383
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
92.04978,8
100.11209,9
120.04471,95
163.08715,1000
236.17601,586

Name: PROCAINAMIDE
Precursor_mz: 236.1757383
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
65.0386,8
92.04968,17
100.11235,15
120.04461,433
163.08739,1000
236.17562,7

Name: PROCAINAMIDE
Precursor_mz: 236.1757383
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
44.04929,6
65.0386,149
72.08064,5
92.04965,505
100.1122,7
120.04501,1000
163.08672,72

Name: SCLAREOL
Precursor_mz: 331.2607484
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVULBTBTFGYVRC-UHFFFAOYSA-N
SMILES: CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
Formula: C20H36O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
331.26323,1000

Name: SCLAREOL
Precursor_mz: 331.2607484
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVULBTBTFGYVRC-UHFFFAOYSA-N
SMILES: CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
Formula: C20H36O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
239.06753,12
331.26322,1000

Name: SCLAREOL
Precursor_mz: 331.2607484
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVULBTBTFGYVRC-UHFFFAOYSA-N
SMILES: CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
Formula: C20H36O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
129.06516,646
147.29215,69
199.07459,334
200.89764,97
331.2565,1000

Name: LAURYL GALLATE
Precursor_mz: 339.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RPWFJAMTCNSJKK-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C19H30O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.05403,9
57.07027,105
69.07062,6
71.08571,52
85.1019,30
119.08591,20
121.10098,10
125.02245,6
127.04029,134
135.11584,6
137.13532,8
153.01979,110
171.03062,1000
201.16496,9
203.17962,8
215.1793,6
243.21014,8
339.22015,12

Name: LAURYL GALLATE
Precursor_mz: 339.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RPWFJAMTCNSJKK-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C19H30O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 79
41.03842,11
43.05401,93
57.0701,537
57.1103,7
59.01267,13
59.04904,15
69.0344,12
69.07015,7
71.08616,238
71.11808,6
79.05328,7
81.03455,34
81.06964,29
83.08577,19
85.10187,108
93.0698,15
95.08537,54
97.10122,6
100.11476,7
105.0699,7
107.0123,7
107.08587,6
109.02955,326
109.07013,7
109.10071,18
110.03427,9
110.10708,13
111.08157,7
113.06279,17
115.08408,8
119.08855,39
121.103,48
125.02374,41
125.13172,8
127.04047,883
127.08387,10
127.38422,5
131.08594,15
133.1027,17
135.12093,23
137.13258,12
145.10279,18
147.11538,26
149.13267,9
153.01994,1000
153.06634,11
153.28555,7
153.42016,7
161.13372,35
163.15151,17
171.0303,841
171.08191,10
171.09977,6
171.3926,6
171.49231,7
172.03277,7
175.14763,16
187.14915,8
189.12777,12
189.16653,33
191.05394,10
192.1853,6
201.16514,12
213.24254,8
215.18081,15
217.19646,14
227.03743,7
231.21109,14
233.22559,10
243.21537,5
254.10216,9
256.86823,5
257.23,7
257.2808,18
259.24153,5
273.26011,5
283.24836,15
297.14454,6
338.34584,7

Name: LAURYL GALLATE
Precursor_mz: 339.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RPWFJAMTCNSJKK-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C19H30O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 73
41.03905,136
43.05451,529
43.07904,10
43.25136,6
53.03957,136
55.01773,51
55.05405,36
57.07043,649
57.09994,15
57.19741,11
57.51051,8
57.56881,9
69.03386,117
69.07004,38
71.08631,117
73.0851,12
77.03874,11
79.01846,78
79.05475,13
81.03412,1000
81.06878,75
83.08625,23
84.22735,6
88.65441,6
91.05279,13
93.07009,108
95.0857,95
97.03102,119
105.07178,67
107.01368,833
107.05032,9
107.08671,54
107.19118,8
108.95634,15
109.02904,884
109.08342,10
109.10279,67
109.26243,6
109.43721,6
111.11935,7
112.9691,27
117.06989,46
119.08778,54
121.03369,6
121.10267,15
122.88351,10
123.1196,10
125.02409,453
126.475,6
127.04026,356
127.08233,5
127.42767,5
130.07707,10
133.10247,31
135.0097,176
135.11932,33
135.15872,7
145.10116,72
147.1165,43
153.01906,498
153.0719,11
153.24246,6
157.10174,20
159.11618,18
160.08814,14
161.13207,6
166.87602,10
173.1358,15
179.08412,9
186.14166,13
199.15322,7
242.06262,5
255.21164,13

Name: ESCULIN
Precursor_mz: 341.0867081
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
85.03058,18
179.03698,1000
341.08943,166

Name: ESCULIN
Precursor_mz: 341.0867081
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
85.03102,17
97.0299,7
99.04683,5
151.0417,6
179.03708,1000

Name: ESCULIN
Precursor_mz: 341.0867081
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
43.01923,6
45.03519,9
53.04014,14
55.01901,8
57.03455,9
61.03045,15
67.0571,5
69.03534,51
71.05169,10
73.03132,17
77.04066,8
83.01397,6
85.03023,51
89.03972,15
97.03122,15
105.03552,29
109.03006,7
117.03541,23
123.04683,417
123.08972,12
133.03103,392
133.07488,12
133.09151,10
135.04788,41
151.04192,85
179.03668,1000
179.08778,37

Name: SUCRALOSE
Precursor_mz: 397.0218266
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Formula: C12H19Cl3O8
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
57.03239,13
73.02785,11
76.97826,10
81.03452,11
85.0284,140
97.02893,6
102.99486,11
109.02942,5
117.00805,10
121.0049,53
127.0383,14
134.97515,5
145.00451,30
152.98435,7
157.00618,6
162.97188,11
163.01624,21
180.9818,1000
192.98474,7
198.99244,415
234.99255,123
270.96828,16
307.01315,18
324.97644,5
342.98865,17
346.98165,5

Name: SUCRALOSE
Precursor_mz: 397.0218266
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Formula: C12H19Cl3O8
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
43.01804,9
53.03825,15
55.01761,12
57.0334,67
62.99932,6
65.03841,18
68.99757,6
69.03271,16
73.02826,19
74.99915,10
76.97856,208
78.99363,12
81.03358,31
85.02814,634
89.01485,17
90.9944,35
95.04905,6
97.0289,18
98.99842,14
99.0442,5
101.01578,17
105.01054,20
109.0042,6
109.0275,27
117.01082,58
118.98922,14
121.00527,91
123.04416,6
127.03841,18
129.01032,15
134.97687,27
142.98877,12
145.0049,181
147.00043,7
152.987,22
157.00531,11
162.97139,49
163.01577,34
164.98751,7
169.00466,6
171.01793,8
176.98639,5
178.96426,6
180.98182,1000
198.99251,155
199.01472,168
223.01566,5
229.03494,5
234.9906,37
252.95819,5
307.01223,12

Name: SUCRALOSE
Precursor_mz: 397.0218266
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Formula: C12H19Cl3O8
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 87
41.03847,33
43.01759,88
45.03274,23
48.98366,223
53.03821,237
56.96403,11
57.03344,324
57.06285,6
62.99938,164
64.97927,11
65.03841,190
67.05428,6
69.03314,66
71.01244,37
71.04947,6
73.0292,46
74.99948,83
76.97888,680
77.01534,8
77.03898,24
78.9942,118
79.05326,14
80.99113,9
81.01918,6
81.03361,424
81.06813,5
82.04183,10
83.01207,15
83.04712,19
85.02833,1000
85.06285,16
85.07701,12
86.03284,9
86.99976,30
88.97836,21
89.01517,164
90.99506,126
91.05449,7
93.00983,8
94.04054,14
95.04894,8
97.0279,29
98.99964,307
99.0438,18
101.01468,17
102.99475,84
104.97395,14
105.01078,16
107.05027,14
109.02697,81
111.04484,11
113.01341,9
114.94982,15
114.99125,6
115.02914,10
115.95323,6
117.00948,80
118.98935,23
121.00622,57
123.04384,14
126.99257,6
127.03923,7
128.00283,20
129.00994,225
131.99701,8
134.97603,155
140.98671,6
142.98956,13
143.02398,6
145.00545,194
147.00098,19
151.03731,5
152.98563,19
154.99201,6
156.95331,6
157.00599,9
158.09394,9
159.02102,10
161.96189,15
162.97144,68
170.013,6
171.02484,7
180.98215,114
183.02038,10
187.01248,5
192.97753,7
199.01523,24

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
53.03848,7
78.03385,6
80.04954,203
80.08378,8
108.04452,267
108.08444,12
135.05513,6
137.07221,1000

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
53.03862,54
58.02882,12
68.04981,8
78.0337,64
79.04234,6
80.04999,1000
92.04963,16
94.06481,7
96.04501,13
106.0279,6
108.04447,379
119.05974,11
120.04465,6
135.05532,16
137.07074,210

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02288,7
41.03892,7
42.03336,8
51.02262,112
52.018,29
52.03046,43
53.03846,1000
58.02862,91
65.03847,25
67.04081,10
68.04896,10
78.0335,289
78.06708,9
79.04229,54
80.04968,855
108.04385,10

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.01295,9
61.03951,1000
61.06938,24
74.02395,128
99.01762,8
117.02974,123
131.05624,11
134.05612,41
177.06565,19

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.01342,46
46.02812,40
61.03951,1000
61.07004,20
61.09002,7
74.02341,178
89.03384,10
117.0296,40
130.98876,11

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.01285,601
44.03402,13
44.04773,9
45.01693,40
61.03962,1000
61.07191,20
61.12534,27
61.22588,5
61.30996,11

Name: PROPYLPARABEN
Precursor_mz: 181.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.05387,27
51.02265,9
77.03785,29
95.04904,280
95.08661,5
121.02846,142
135.02853,9
139.03936,1000
139.08406,27
153.03511,6
163.02074,5
181.03797,10

Name: PROPYLPARABEN
Precursor_mz: 181.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
41.03898,55
43.05471,49
44.9957,12
65.03928,25
67.05473,36
77.03835,571
77.06432,10
77.35865,5
93.03259,94
95.04905,1000
95.08658,21
95.10071,17
95.2184,8
95.37917,7
107.08281,27
110.0184,12
121.0287,494
121.31226,6
139.03963,274
139.08832,6
139.22011,6
140.04716,5
147.04691,8
164.15008,18
181.0312,14

Name: PROPYLPARABEN
Precursor_mz: 181.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.02239,45
41.03842,178
43.0538,48
44.99594,82
45.04963,7
51.02221,145
65.0385,423
65.06884,12
65.12491,5
65.14454,9
65.51246,8
65.6053,5
67.05456,32
77.03856,1000
77.07158,21
77.10796,5
77.12322,5
91.05414,31
93.0335,291
93.47456,6
95.04965,116
110.01935,31
121.02755,156
121.05933,5

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03863,7
43.05404,11
57.06984,882
59.04929,5
67.05442,30
76.03931,1000
109.10137,63
127.11218,283
202.14454,28

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03861,42
43.05419,38
55.05434,7
57.06994,1000
59.04948,5
67.05447,36
76.03934,224
109.1015,17
127.11177,7

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
39.02272,10
41.03861,566
43.05419,203
55.05423,47
57.06989,1000
65.0387,8
67.05455,69
76.0393,28
79.0548,5
81.07031,6

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.01768,6
57.03345,16
69.03327,6
73.02842,14
85.02835,14
97.02874,8
110.02365,11
115.03925,18
127.05048,1000
133.05,35
259.09255,6

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.01747,10
45.03351,8
54.03376,6
55.01771,26
57.03343,44
59.04921,7
61.02841,11
69.03331,20
71.01285,8
73.02852,25
84.04446,15
85.02852,23
97.0287,16
109.03976,12
110.02365,43
115.03943,10
127.05059,1000
133.0502,6

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.0231,5
41.03832,49
43.01758,86
44.01351,7
45.03348,100
54.03391,309
55.01759,120
56.0496,237
57.03341,185
59.04935,19
61.0283,53
69.03328,87
71.01285,113
73.02853,46
81.0448,40
82.02891,170
84.04439,352
85.02859,56
97.02878,11
98.05957,7
109.03985,286
110.02365,929
127.05055,1000

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.01768,6
57.03345,16
69.03327,6
73.02842,14
85.02835,14
97.02874,8
110.02365,11
115.03925,18
127.05048,1000
133.05,35
259.09255,6

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.01747,10
45.03351,8
54.03376,6
55.01771,26
57.03343,44
59.04921,7
61.02841,11
69.03331,20
71.01285,8
73.02852,25
84.04446,15
85.02852,23
97.0287,16
109.03976,12
110.02365,43
115.03943,10
127.05059,1000
133.0502,6

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.0231,5
41.03832,49
43.01758,86
44.01351,7
45.03348,100
54.03391,309
55.01759,120
56.0496,237
57.03341,185
59.04935,19
61.0283,53
69.03328,87
71.01285,113
73.02853,46
81.0448,40
82.02891,170
84.04439,352
85.02859,56
97.02878,11
98.05957,7
109.03985,286
110.02365,929
127.05055,1000

Name: VITAMIN K4
Precursor_mz: 281.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
218.01529,9
281.07757,1000

Name: VITAMIN K4
Precursor_mz: 281.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
50.02264,167
60.29822,29
134.50273,29
147.27703,64
266.03414,843
281.07817,1000

Name: VITAMIN K4
Precursor_mz: 281.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
30.62554,1000
89.2817,636

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
97.06423,5
107.08597,16
187.11206,17
205.12302,10
323.20173,8
341.21574,1000

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
71.04807,6
79.05298,6
83.04901,14
91.05383,12
93.06992,9
97.06414,69
99.04417,34
105.06949,16
107.08521,243
113.05876,7
119.08501,11
121.06418,5
121.10029,8
131.086,10
133.10122,6
135.0804,12
137.09601,11
143.08497,24
145.10091,17
147.08094,7
147.11681,6
149.09558,9
153.09093,7
157.10083,7
159.0804,12
159.11718,7
161.09612,17
163.11144,11
165.08977,11
169.10121,56
171.08089,6
171.11734,7
173.09598,56
175.11194,29
177.12743,5
179.10717,18
185.13293,7
187.11162,211
189.12665,5
199.11278,7
205.12227,73
209.13254,7
223.14875,7
227.14223,8
241.1574,8
259.16841,10
263.17879,6
265.15937,10
281.18945,11
283.17004,50
295.20562,8
305.1915,23
323.20045,45
341.21277,1000

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 100
41.03823,9
43.0171,35
55.0177,22
55.05391,26
57.03278,14
65.03802,9
67.05389,28
69.0696,13
71.04905,49
77.0383,18
79.05404,199
79.08833,7
81.03375,7
81.0698,44
83.04893,147
83.08386,5
85.06459,9
91.05402,210
91.09068,8
93.06953,107
95.08513,30
97.06433,248
97.10274,8
97.11647,9
99.04402,128
103.05307,7
105.06954,233
105.10875,8
105.12406,8
107.04989,9
107.08546,1000
109.06434,27
109.1019,7
111.04387,24
111.07932,6
115.05391,8
117.06952,42
119.0852,161
121.0645,17
121.10122,36
123.08032,26
125.05908,5
128.06214,15
129.06967,24
130.07775,8
131.08524,105
133.0647,19
133.10144,68
135.08042,21
135.11593,10
137.09589,13
141.0694,19
142.07784,19
143.08552,147
145.064,8
145.10093,144
147.0801,41
147.11697,16
148.08704,6
149.096,38
154.07864,14
155.0856,33
156.09363,6
157.10068,53
158.07227,8
159.08151,21
159.11695,36
161.0957,37
163.11208,14
165.09204,8
167.08551,8
168.09363,6
169.10078,102
170.10883,13
171.0812,11
171.11669,25
173.09611,78
173.13215,6
175.11162,33
177.12686,11
179.10802,6
180.09216,6
181.10101,21
182.10843,5
183.11701,24
185.13299,27
187.11156,47
193.10024,12
195.11706,18
197.13255,10
199.14708,9
201.12904,5
205.12329,12
207.11511,11
209.1325,13
221.13251,8
223.15012,14
235.14864,12
263.17832,5
283.17064,8

Name: PERINDOPRIL ERBUMINE
Precursor_mz: 369.2383981
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
SMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
Formula: C19H32N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
98.0976,10
170.11899,68
172.13449,308
172.18418,13
295.20275,59
369.24076,1000

Name: PERINDOPRIL ERBUMINE
Precursor_mz: 369.2383981
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
SMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
Formula: C19H32N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
72.08173,44
98.09762,96
124.11365,6
144.13932,8
170.11881,157
172.13498,1000
295.20347,101
369.24088,58

Name: PERINDOPRIL ERBUMINE
Precursor_mz: 369.2383981
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
SMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
Formula: C19H32N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
44.04973,14
45.03416,17
55.0552,29
56.05009,159
56.07856,5
69.07101,18
70.06517,12
72.08133,165
73.0658,32
74.02438,22
81.07041,14
98.0975,1000
124.11274,59
144.1029,7
170.11892,40
172.13418,133

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
146.08158,28
304.14041,260
466.19234,6
646.25921,1000

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
74.06098,6
128.07062,11
146.08145,203
146.12735,8
286.13041,12
304.14104,1000
466.19266,20
646.25656,406

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
44.04943,17
56.04918,8
58.06556,20
67.05462,29
70.06473,12
71.01296,6
72.04468,34
74.0603,95
77.03877,6
81.03363,92
82.0657,11
83.04976,26
84.0448,61
85.02861,13
86.06028,26
88.07654,12
93.0334,9
94.06429,5
95.0494,103
100.0763,33
102.05514,8
104.07085,6
110.06056,36
111.04438,91
116.07094,10
123.04502,41
128.07105,176
128.11431,6
129.05539,10
141.0554,6
146.08194,1000
204.102,5
222.11284,6
240.12374,5
268.11892,25
286.12887,58
304.13971,385

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
146.08158,28
304.14041,260
466.19234,6
646.25921,1000

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
74.06098,6
128.07062,11
146.08145,203
146.12735,8
286.13041,12
304.14104,1000
466.19266,20
646.25656,406

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
44.04943,17
56.04918,8
58.06556,20
67.05462,29
70.06473,12
71.01296,6
72.04468,34
74.0603,95
77.03877,6
81.03363,92
82.0657,11
83.04976,26
84.0448,61
85.02861,13
86.06028,26
88.07654,12
93.0334,9
94.06429,5
95.0494,103
100.0763,33
102.05514,8
104.07085,6
110.06056,36
111.04438,91
116.07094,10
123.04502,41
128.07105,176
128.11431,6
129.05539,10
141.0554,6
146.08194,1000
204.102,5
222.11284,6
240.12374,5
268.11892,25
286.12887,58
304.13971,385

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
70.06647,1000
116.07165,288

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
43.05494,12
68.05057,8
70.06638,1000
116.07084,11

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
41.03934,36
43.05474,93
44.04938,5
53.03833,27
68.05039,55
70.06575,1000

Name: 3-HYDROXY-2-METHYL-4-PYRONE
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N
SMILES: CC1=C(C(=O)C=CO1)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
43.01899,9
53.03883,8
109.03063,14
127.04082,1000

Name: 3-HYDROXY-2-METHYL-4-PYRONE
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N
SMILES: CC1=C(C(=O)C=CO1)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.02399,8
41.03972,7
43.01883,173
53.03998,205
53.06806,5
55.01876,53
67.0188,21
68.99789,21
71.01533,16
71.04985,10
81.03488,25
83.0166,13
109.03016,136
125.02509,8
127.04069,1000

Name: 3-HYDROXY-2-METHYL-4-PYRONE
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N
SMILES: CC1=C(C(=O)C=CO1)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
39.02831,6
41.03977,65
43.01893,1000
43.05382,16
45.10457,14
50.01648,97
50.03651,6
51.02299,80
53.00322,83
53.04032,407
53.06811,9
53.11931,7
53.45928,11
53.6394,33
53.95048,13
54.99365,7
55.01897,302
62.01614,14
68.9984,80
71.01438,49
97.02697,24

Name: 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE
Precursor_mz: 141.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YIKYNHJUKRTCJL-UHFFFAOYSA-N
SMILES: CCC1=C(C(=O)C=CO1)O
Formula: C7H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
126.03195,67
141.05634,1000

Name: 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE
Precursor_mz: 141.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YIKYNHJUKRTCJL-UHFFFAOYSA-N
SMILES: CCC1=C(C(=O)C=CO1)O
Formula: C7H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03839,9
43.0182,11
52.03067,6
55.01787,41
56.02611,14
57.03329,11
67.05522,13
69.03354,30
70.04145,14
71.01327,108
84.02089,5
95.04858,13
97.02914,18
98.03653,21
123.04434,6
126.03208,1000
141.0556,627

Name: 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE
Precursor_mz: 141.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YIKYNHJUKRTCJL-UHFFFAOYSA-N
SMILES: CCC1=C(C(=O)C=CO1)O
Formula: C7H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
39.02214,12
41.03888,84
42.01001,16
42.04657,56
43.01791,292
43.0426,6
49.00721,6
50.0151,23
51.02348,26
52.03088,146
53.00209,32
53.03961,5
54.00975,21
55.01811,310
55.04555,7
55.05747,8
56.02596,32
57.03392,9
67.01951,9
68.99761,74
69.03427,62
70.00445,11
70.0416,26
71.01325,1000
71.0452,35
71.20035,5
80.02638,14
84.02243,7
94.0042,6
97.02957,99
98.03717,16
113.02531,6
126.0325,99

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
42.03373,11
56.04949,43
72.04443,12
84.04462,28
97.0762,5
141.06659,1000

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
41.0388,9
42.03361,389
42.05887,11
43.01865,7
55.0421,6
56.04957,1000
56.07797,43
57.03306,6
58.02921,91
66.02274,5
68.04967,8
70.0645,7
72.04452,257
72.07654,8
82.02947,10
82.05265,7
84.04448,391
84.07909,14
97.07634,55
98.06103,8
100.0399,15
109.04,52
141.06619,996

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
39.02331,8
40.01711,7
41.02599,167
42.03336,1000
42.05788,28
42.0755,9
52.01776,46
53.00215,12
54.03391,102
55.0415,133
56.04947,852
56.07788,27
58.02887,215
66.03389,64
67.02824,9
68.01308,10
68.04881,8
72.04426,84
81.04511,86
81.64632,6
82.02883,26
82.0518,35
84.04396,42
96.0075,5
97.03926,12
98.05884,5
100.0399,8

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
42.03373,11
56.04949,43
72.04443,12
84.04462,28
97.0762,5
141.06659,1000

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
41.0388,9
42.03361,389
42.05887,11
43.01865,7
55.0421,6
56.04957,1000
56.07797,43
57.03306,6
58.02921,91
66.02274,5
68.04967,8
70.0645,7
72.04452,257
72.07654,8
82.02947,10
82.05265,7
84.04448,391
84.07909,14
97.07634,55
98.06103,8
100.0399,15
109.04,52
141.06619,996

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
39.02331,8
40.01711,7
41.02599,167
42.03336,1000
42.05788,28
42.0755,9
52.01776,46
53.00215,12
54.03391,102
55.0415,133
56.04947,852
56.07788,27
58.02887,215
66.03389,64
67.02824,9
68.01308,10
68.04881,8
72.04426,84
81.04511,86
81.64632,6
82.02883,26
82.0518,35
84.04396,42
96.0075,5
97.03926,12
98.05884,5
100.0399,8

Name: 5-KETO-GLUCONIC ACID
Precursor_mz: 217.0318707
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZSRJDGCGRAUAR-UHFFFAOYSA-N
SMILES: C(C(=O)C(C(C(C(=O)O)O)O)O)O
Formula: C6H10O7
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
113.01905,12
137.01835,11
175.07417,28
199.0198,238
217.03134,1000

Name: 5-KETO-GLUCONIC ACID
Precursor_mz: 217.0318707
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZSRJDGCGRAUAR-UHFFFAOYSA-N
SMILES: C(C(=O)C(C(C(C(=O)O)O)O)O)O
Formula: C6H10O7
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
81.06844,1000
102.00226,948
102.02247,107
129.06669,577
138.98947,749
171.02488,596
199.0212,338
217.02802,689

Name: OCTYL GALLATE
Precursor_mz: 283.1539998
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C15H22O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
41.03738,7
43.05426,44
57.07003,112
71.08565,171
81.03482,6
107.01245,41
109.0285,71
111.04164,15
125.02258,14
127.039,408
127.0816,11
127.12069,10
153.01792,200
171.02859,1000
171.07661,34
171.09667,28
171.19847,5
171.6667,6
211.10577,7
219.13185,9

Name: OCTYL GALLATE
Precursor_mz: 283.1539998
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C15H22O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
41.03846,56
43.05382,287
43.23449,7
53.03925,8
55.01856,55
57.06932,653
57.09789,11
57.11023,8
57.25963,6
71.08569,246
71.19918,15
71.50146,6
79.01734,15
81.03403,106
81.33234,6
95.08507,10
97.02651,14
107.01271,219
109.02908,737
109.0841,11
109.12009,8
125.0233,276
125.27055,6
127.02304,32
127.03935,870
127.0816,17
127.31673,5
127.36621,6
135.00606,60
135.33154,6
153.0178,1000
153.06483,25
153.17238,6
153.19826,5
153.38524,6
171.02833,266
283.05297,21

Name: OCTYL GALLATE
Precursor_mz: 283.1539998
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C15H22O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
41.03841,223
41.0628,7
43.01617,55
43.05436,241
51.02245,205
51.0613,5
53.03846,129
55.01619,43
55.4448,9
57.06968,592
57.09951,15
69.03297,24
71.08565,108
79.01837,342
79.05461,7
81.03303,1000
81.06157,50
81.08161,12
81.22378,8
81.37696,6
81.44821,13
85.03069,46
97.02801,92
107.01295,914
107.05041,17
107.0647,11
107.33114,17
107.85619,6
109.02724,401
109.06668,7
109.25437,5
125.0231,266
125.06833,6
126.0254,49
135.00699,130
153.01794,122

Name: SALICIN
Precursor_mz: 287.1125289
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
78.17217,10
93.21797,10
99.45154,6
106.58164,9
107.05018,1000
107.10603,9
107.17796,7
107.28976,8
107.3255,6
108.05752,26
109.06462,101
109.31452,14
125.08075,36
127.0378,72
172.75906,6
180.96554,7
270.24872,23
287.00118,165
287.05995,32

Name: SALICIN
Precursor_mz: 287.1125289
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
31.60445,5
107.05071,1000
107.09164,19
107.14559,5
107.15931,14
107.17825,32
107.37237,8
107.40471,6
108.05475,45
125.08427,71
164.87955,18
164.98839,25
180.95967,93
181.62324,31
279.66504,32

Name: SALICIN
Precursor_mz: 287.1125289
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
56.94376,60
60.8472,21
70.06594,223
77.04009,529
79.05473,213
79.42755,30
107.05079,1000
107.07034,91
107.82547,23
134.95375,113
180.95647,115

Name: ASPARTAME
Precursor_mz: 295.1288477
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
70.03099,24
88.04183,75
91.05648,9
103.05652,6
120.08303,283
121.06726,15
130.06762,10
131.05175,10
163.07811,24
172.07834,8
175.08925,108
180.1047,1000
189.10512,9
190.08918,11
200.07325,159
203.08417,10
217.10014,59
218.08398,25
228.06826,26
235.11063,953
245.0949,100
246.07851,5
249.126,6
260.0945,301
263.10582,49
277.12109,147
278.10508,11
295.13164,336

Name: ASPARTAME
Precursor_mz: 295.1288477
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
43.01925,12
46.03013,6
70.03088,75
88.04159,178
91.05649,60
98.02611,6
103.05681,18
120.0839,1000
121.06717,80
130.06777,63
131.05195,42
144.08305,9
147.09422,8
157.06774,11
163.07799,46
172.07845,42
175.0892,272
180.10461,354
182.06307,23
189.10511,12
190.08912,37
200.07334,202
217.1,24
218.08406,14
228.06817,5
235.11044,122
260.09469,14

Name: ASPARTAME
Precursor_mz: 295.1288477
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.03515,5
43.01927,106
46.03025,20
70.03083,177
77.04072,39
88.04159,78
91.05652,277
93.07206,50
98.02619,9
103.05668,264
104.05209,5
117.07222,7
118.0676,6
119.07545,8
120.08444,1000
121.06713,119
127.05692,8
128.05187,5
128.06367,6
129.07227,13
130.06764,91
131.05188,6
135.08319,7
144.08324,37
147.09429,6
154.06796,22
157.06807,8
172.0784,15
182.06294,20

Name: 3,3',4',7-TETRAHYDROXYFLAVONE
Precursor_mz: 301.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVYSSMFEUBQBEU-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
Formula: C16H12O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
57.07088,10
141.05708,65
142.05874,39
147.00707,15
161.02296,193
162.03021,1000
162.08005,13
162.3472,6
163.03858,32
163.95388,5
163.98297,7
179.0021,21
180.00671,23
269.00597,14
273.04048,9
301.07107,176

Name: 3,3',4',7-TETRAHYDROXYFLAVONE
Precursor_mz: 301.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVYSSMFEUBQBEU-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
Formula: C16H12O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
121.06485,12
141.05605,83
142.06049,32
143.06552,11
144.06459,18
147.0088,41
161.02141,17
162.03006,1000
162.09787,7
162.24388,5
162.77363,6
163.03937,10
164.98326,13
173.06013,9
179.00285,125
180.00892,36
180.95093,6
181.01059,7
186.1118,45
197.0121,15
199.037,6
212.02128,5
224.08904,8
245.04052,8
264.98299,9

Name: 3,3',4',7-TETRAHYDROXYFLAVONE
Precursor_mz: 301.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVYSSMFEUBQBEU-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
Formula: C16H12O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
30.22052,10
45.02224,150
50.0588,159
58.42341,27
67.05557,82
70.45466,6
71.05085,87
71.25169,14
77.70196,8
78.98756,23
91.16305,11
98.04086,10
107.97774,87
121.14894,8
123.96442,27
124.64658,5
126.03158,308
126.07613,6
127.05168,99
127.30639,42
132.99863,54
141.05568,1000
141.11653,12
141.28673,36
141.82004,15
142.05826,134
143.54678,38
162.02856,289
162.13444,6
162.41804,26
163.97991,211
164.98386,213
165.03237,6
171.0455,63
175.03754,95
176.99958,19
178.4349,11
179.0017,405
179.07294,93
179.09003,23
180.94157,15
181.73704,25
182.55796,39
198.67342,5
199.09059,43
227.03786,96
253.91486,22
263.78728,17
268.46947,12
271.65581,11
272.74506,43
272.76733,14
279.20435,8

Name: GAMMA-CAPROLACTONE
Precursor_mz: 115.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N
SMILES: CCC1CCC(=O)O1
Formula: C6H10O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03998,155
43.01905,7
55.05565,48
67.05642,13
69.07158,1000
69.10308,38
73.06654,143
97.06566,36
115.07865,29

Name: GAMMA-CAPROLACTONE
Precursor_mz: 115.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N
SMILES: CCC1CCC(=O)O1
Formula: C6H10O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
41.03979,1000
41.06423,29
41.28046,6
43.01965,21
55.0194,7
55.05584,442
55.09417,8
57.03344,27
67.05619,52
69.07177,831
69.10325,20
69.33244,7
69.50547,5
69.82029,5
73.06664,153
97.06508,14

Name: GAMMA-CAPROLACTONE
Precursor_mz: 115.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N
SMILES: CCC1CCC(=O)O1
Formula: C6H10O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
39.02406,299
41.03994,1000
41.06463,17
41.14996,5
41.26707,7
41.38546,22
44.99755,61
53.03914,93
53.05558,7
55.0184,108
55.05554,433
55.08965,6

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
41.03981,200
43.01888,247
43.04405,6
43.05473,119
53.03517,5
57.07194,5
59.04967,11
67.05616,14
69.07143,1000
69.10304,42
71.05028,371
71.08264,11
71.09544,11
85.03008,25
85.06542,10
89.06146,57
95.05154,8
103.03988,30
113.06169,215
113.10315,6
131.07242,91

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
39.02361,17
41.03974,474
41.06416,14
43.01892,1000
43.04453,40
43.05503,369
43.09007,10
53.03865,6
55.05417,12
57.07193,18
59.05037,19
65.03979,6
67.05608,99
69.07131,181
69.10295,5
71.05066,339
71.08325,8
71.0957,9
89.06207,32
95.05195,15
113.06274,30

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
39.024,29
41.03985,191
43.01878,1000
43.04425,32
43.0548,87
43.06775,12
43.51344,5
53.0406,21
65.04,15
71.04993,18

Name: DIETHYL MALONIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)OCC
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
141.05425,36
148.97885,76
183.06241,1000

Name: DIETHYL MALONIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)OCC
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
43.01698,1000
80.94331,402
126.97252,373
131.08145,471
131.18037,130

Name: 10-UNDECEN-1-OL
Precursor_mz: 171.1743413
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GIEMHYCMBGELGY-UHFFFAOYSA-N
SMILES: C=CCCCCCCCCCO
Formula: C11H22O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
43.01769,90
43.05411,499
43.08418,13
43.43156,20
52.93797,64
55.05325,1000
55.08216,9
55.98908,17
57.06867,261
57.22844,10
59.0485,51
62.93511,18
67.05461,65
69.06943,791
69.09824,25
69.3816,30
69.50036,14
71.04775,402
71.08521,92
79.05282,88
81.06967,812
81.1091,13
81.51749,14
83.04847,208
83.08493,758
83.1187,14
93.06897,273
93.12205,9
93.43783,15
93.64924,7
94.95971,44
95.08389,96
97.06315,56
97.10167,615
97.13792,20
97.24411,7
98.19568,27
104.06904,5
107.08307,40
107.28379,10
109.1018,20
109.93086,11
109.96003,75
111.07783,113
111.09987,10
111.11826,170
111.15839,7
114.98638,50
115.05002,26
125.13051,27
127.05308,60
127.53257,29
129.06858,47
135.11744,326
141.00028,21
143.08409,37
153.12513,149
171.07946,94
171.11443,162
171.13917,34

Name: 10-UNDECEN-1-OL
Precursor_mz: 171.1743413
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GIEMHYCMBGELGY-UHFFFAOYSA-N
SMILES: C=CCCCCCCCCCO
Formula: C11H22O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.0378,248
42.73366,9
43.05365,435
43.07284,10
55.05374,1000
55.08271,18
55.23466,14
55.39076,12
67.05324,46
69.06971,788
69.11268,13
69.20226,8
71.047,26
73.06488,123
79.05418,178
79.58427,9
81.03333,15
81.06921,240
81.0951,5
81.32905,6
81.50465,25
81.81235,11
83.08367,94
85.06486,11
93.06932,56
97.10238,24
108.64157,34
111.08035,34
114.98292,38
128.0626,31
129.06803,8
143.08342,54
171.11654,17

Name: 10-UNDECEN-1-OL
Precursor_mz: 171.1743413
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GIEMHYCMBGELGY-UHFFFAOYSA-N
SMILES: C=CCCCCCCCCCO
Formula: C11H22O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
41.03888,1000
41.05147,71
41.34377,27
41.3528,52
43.05314,864
43.07848,11
43.08648,7
45.03311,216
51.02262,181
51.03628,35
51.06111,8
53.03648,79
55.05444,722
61.92666,94
65.03869,262
66.94891,26
67.0513,31
77.03887,208
78.04615,304
78.09341,8
79.0546,434
79.09775,7
79.24925,36
81.07149,341
81.37333,25
96.04511,20
117.06702,91
127.05412,64
127.34019,13
128.061,78
128.09416,7
150.04491,24
155.08511,218
155.15258,12

Name: DIETHYL SUCCINATE
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(=O)OCC
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
55.01962,45
73.02988,84
101.02506,1000
129.05658,365
129.10063,15

Name: DIETHYL SUCCINATE
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(=O)OCC
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.01849,11
44.99784,19
45.03466,37
55.01893,380
55.04773,14
73.0298,532
73.07445,17
101.02478,1000
101.06297,40
129.05682,15

Name: DIETHYL SUCCINATE
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(=O)OCC
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.0186,154
44.99804,255
45.02382,6
45.03459,384
45.0716,7
45.1067,5
55.01896,1000
55.04752,33
55.05823,28
55.09739,5
73.02992,643
73.06285,18
73.08393,5
101.02417,37

Name: N-ACETYL-TYROSINE
Precursor_mz: 224.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CAHKINHBCWCHCF-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
Formula: C11H13NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
91.0751,16
119.0717,31
123.06805,24
136.09931,1000
136.14429,43
136.35935,6
147.06767,26
165.07909,312
165.12761,8
178.11118,465
178.1614,16
182.10597,418
182.15773,12
182.17636,11
206.1057,21

Name: N-ACETYL-TYROSINE
Precursor_mz: 224.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CAHKINHBCWCHCF-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
Formula: C11H13NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
65.05763,8
91.07516,90
95.07065,22
118.0872,7
119.07241,136
123.06705,133
136.09905,1000
136.14422,43
136.15961,40
147.06779,75
165.07899,110
178.11079,8
182.10677,20

Name: N-ACETYL-TYROSINE
Precursor_mz: 224.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CAHKINHBCWCHCF-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
Formula: C11H13NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
43.0339,30
43.04897,5
65.05815,55
67.06062,6
67.07321,7
77.059,90
79.07381,7
91.0754,1000
91.12527,38
94.06265,9
95.07105,156
96.07393,5
107.07108,65
108.10337,10
109.08762,8
117.07982,12
118.08776,10
119.07137,119
123.0672,38
136.09879,61

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
60.07664,22
86.09112,63
104.10043,1000
104.15388,43
124.99171,50
166.05073,5
184.06113,46
199.02371,6
240.08417,8
258.09343,742

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
45.0305,17
60.07717,67
71.0689,11
86.09109,168
98.97742,14
104.10056,1000
104.15391,44
124.99177,262
125.03472,8
166.05138,37
184.06194,106
258.09418,17

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
43.03822,14
45.03063,377
45.05424,44
56.04584,54
57.0295,25
58.06162,96
59.06946,42
60.07699,503
60.11758,12
60.14489,6
70.05984,11
71.06849,384
71.11216,9
80.96853,91
86.0907,1000
86.12641,34
86.13986,35
87.82843,7
98.97769,603
99.01655,18
99.04183,9
104.10006,432
104.13984,11
106.98197,11
124.99178,603
125.05099,17
125.06468,5
166.0501,30
184.05992,15

Name: ESTRIOL
Precursor_mz: 599.3343072
Precursor_type: [2M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
311.16259,1000

Name: ESTRIOL
Precursor_mz: 599.3343072
Precursor_type: [2M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
157.06311,7
311.16285,1000
312.16671,17

Name: ESTRIOL
Precursor_mz: 599.3343072
Precursor_type: [2M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
81.06919,68
81.07928,24
169.03479,40
187.14789,59
310.12047,18
311.16324,1000
311.24471,12
311.47183,7
311.50508,6
311.54551,15
311.57394,10
311.75373,34
312.17106,14
331.12028,23
429.11289,33

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
71.06376,133
155.04371,18
189.03325,616
242.061,7
259.088,1000

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
71.06379,226
71.09636,8
155.04424,116
189.03361,1000
259.08793,24

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
43.03154,10
54.03702,43
69.04807,11
70.99913,28
71.06366,398
71.09542,14
71.11835,6
86.00947,13
102.01663,29
113.02174,439
113.06218,18
114.02925,5
115.03713,8
133.01152,7
138.01711,266
138.07897,9
147.01016,47
155.04435,1000
155.11012,41
156.05169,24
172.0067,40
189.03308,225
189.08485,7

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
71.06376,133
155.04371,18
189.03325,616
242.061,7
259.088,1000

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
71.06379,226
71.09636,8
155.04424,116
189.03361,1000
259.08793,24

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
43.03154,10
54.03702,43
69.04807,11
70.99913,28
71.06366,398
71.09542,14
71.11835,6
86.00947,13
102.01663,29
113.02174,439
113.06218,18
114.02925,5
115.03713,8
133.01152,7
138.01711,266
138.07897,9
147.01016,47
155.04435,1000
155.11012,41
156.05169,24
172.0067,40
189.03308,225
189.08485,7

Name: ALPHA-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
41.03946,16
58.0665,1000
58.09539,41
104.07409,10

Name: ALPHA-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
41.0392,117
43.04243,92
58.06645,1000
58.09539,36

Name: ALPHA-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
39.02317,200
39.03637,17
41.0391,607
41.06373,17
41.23986,6
41.40436,14
42.03435,720
42.05991,7
42.1756,17
42.5669,16
43.01829,51
43.04246,1000
43.06136,26
43.07807,13
43.18294,8
43.2767,5
44.99806,244
45.03418,26
56.05179,24
58.06729,417
58.09531,16

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
30.03497,11
43.01898,18
57.07253,21
59.0515,27
67.05792,9
69.07241,44
72.047,84
73.032,22
73.04943,6
85.06695,46
87.08368,20
90.05737,1000
90.09404,38
90.10804,39
95.05156,22
98.02666,75
100.04306,9
103.07794,37
113.06156,17
116.0371,101
124.07941,63
131.07404,13
142.08769,36
156.1053,10
160.10004,10
166.08962,20
172.09869,7
174.11545,30
184.09991,256
184.15128,7
184.17219,6
202.11016,331
202.16554,9
220.12065,724

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
30.03505,7
39.02468,7
41.04113,29
42.03539,10
43.01951,171
43.10887,6
45.03544,53
47.01563,7
55.01979,12
55.0566,28
56.01517,12
57.07244,185
57.11272,6
59.05196,104
67.05684,67
69.07254,133
70.0316,122
72.0468,372
72.07919,9
73.03055,94
73.06777,11
74.02687,8
81.07229,19
83.05133,25
85.06749,228
85.10356,7
86.09997,30
87.08299,32
90.05775,1000
90.09334,28
90.10835,30
95.05086,129
96.08277,14
98.02634,347
98.06327,8
98.07733,5
100.04048,45
103.07867,108
112.07763,15
113.06412,11
116.03756,68
124.07838,300
124.12131,7
128.03623,14
131.0721,14
142.08889,66
156.10674,18
160.1012,19
166.092,11
174.11486,16
184.09887,86
202.10996,87

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 68
30.0351,31
30.24129,8
39.02271,38
41.04072,703
41.06501,30
41.23839,7
42.03536,370
42.05962,5
42.88245,11
43.02007,535
43.04551,14
43.05472,8
43.1017,11
43.17311,8
45.03569,182
45.13583,6
53.04329,7
55.02037,172
55.0561,550
55.08541,18
55.19379,5
56.01555,440
56.04588,7
57.07222,354
57.10325,15
57.11263,8
57.81454,6
59.05154,330
61.03164,6
65.04112,136
65.25948,5
67.05685,681
67.08842,18
68.05152,81
69.07197,78
69.13862,9
69.99357,7
70.03178,1000
70.06332,37
70.14191,7
70.29919,16
70.96781,6
71.01511,31
72.04671,145
73.03162,159
73.06803,13
74.02759,74
74.10465,13
79.05512,18
81.05883,53
81.07221,60
83.05273,78
83.07097,9
85.06828,33
90.02943,9
90.05901,11
90.49169,16
90.62075,6
94.06673,38
95.05166,230
96.084,82
98.02498,88
98.3261,6
99.08237,23
103.07733,35
112.07911,32
124.07748,37
128.03586,26

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
166.06089,6
167.07353,1000

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
114.04551,6
115.05402,5
138.04596,7
139.05473,29
140.06257,23
166.06446,151
167.07354,1000

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
51.02368,110
52.01696,44
62.01689,18
63.02298,77
65.03833,34
75.02286,32
77.03838,66
78.03308,110
79.04247,28
88.01799,12
88.3793,11
88.56233,11
89.03842,116
91.05177,5
99.02127,19
101.04055,10
102.04496,25
113.03752,59
114.04655,104
115.05403,377
115.57735,5
117.05717,30
126.04278,16
128.04865,10
138.0456,10
139.05434,1000
139.10081,11
139.11674,12
139.29351,8
140.05039,684
140.11186,8
140.2365,7
140.34752,6
140.3824,8
140.42202,10
140.50677,7
141.05614,64
141.07996,19
164.04751,109
165.05497,70
166.06554,761
166.11663,14
166.36829,5
166.43552,9
166.44897,8
166.8078,7
167.0733,289

Name: LEVULINIC ACID
Precursor_mz: 139.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
83.06529,488
106.92828,1000
106.9704,30
139.03441,255

Name: LEVULINIC ACID
Precursor_mz: 139.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
60.98718,1000
122.02863,581

Name: LEVULINIC ACID
Precursor_mz: 139.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
83.06529,488
106.92828,1000
106.9704,30
139.03441,255

Name: LEVULINIC ACID
Precursor_mz: 139.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
60.98718,1000
122.02863,581

Name: ETHOSUXIMIDE
Precursor_mz: 142.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
41.03931,30
42.03365,25
43.0548,154
43.10832,29
44.01244,25
56.9439,14
69.0709,325
69.10248,7
71.08718,378
71.25063,6
71.28584,6
72.04498,19
72.08197,782
72.12736,10
72.26613,9
72.45351,7
73.0645,59
96.08184,74
96.27257,8
97.06521,263
97.97003,14
110.00834,14
114.09248,498
114.1436,7
114.24745,11
114.63031,7
142.08754,1000

Name: ETHOSUXIMIDE
Precursor_mz: 142.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
41.03933,146
41.05238,14
41.06392,28
42.03401,76
43.05484,1000
43.08078,24
43.14117,14
43.15664,5
43.27698,6
44.01402,336
44.04865,8
55.02003,19
55.05462,196
55.07063,13
56.05056,20
56.9432,10
69.07132,346
69.84407,8
71.08692,312
71.11871,7
72.08233,702
72.12672,10
72.1864,6
72.20411,7
73.06565,138
73.09855,7
81.05848,9
96.08337,40
97.06465,23
97.9923,34
100.93263,11
114.09421,66
115.07731,13
142.08914,6

Name: ETHOSUXIMIDE
Precursor_mz: 142.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
39.02339,11
41.0394,932
41.05261,51
41.06374,22
41.27781,18
43.05559,678
43.08086,11
43.09339,22
43.39838,36
44.01339,1000
44.03938,25
44.04999,104
44.39287,27
45.03418,37
55.05569,397
56.9414,46
56.99871,22
57.05803,348
57.3892,14
58.02809,81
58.06813,5
66.03505,36
72.08306,74
73.06466,166
73.09261,6
98.02461,42

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
95.06333,76
96.07111,42
109.07906,5
121.07918,16
122.09897,7
163.12612,68
191.12127,7
209.13739,1000

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
42.03552,5
54.03604,5
55.05653,15
68.05185,13
80.05225,9
81.0474,6
81.07223,6
83.06262,10
94.0677,31
95.06352,563
96.07114,450
97.07898,22
105.07253,6
107.07633,8
109.07911,44
121.07894,123
122.08723,35
122.09891,51
123.09473,13
132.08398,6
133.07914,14
134.08709,17
135.09478,36
136.1152,16
139.08949,5
147.09472,11
148.1026,14
151.12634,26
161.11036,7
163.0901,5
163.12611,309
165.14194,6
181.13674,14
182.12077,7
191.12139,20
209.13381,1000

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.04057,16
42.03548,51
53.04073,11
54.03605,85
55.04411,51
55.05617,24
56.0518,12
67.05674,12
68.05176,190
77.04114,6
79.05696,6
80.05234,26
81.0479,91
82.06754,7
83.063,20
94.06768,43
95.06363,1000
96.07119,679
97.07896,10
106.06787,7
107.06326,6
107.07535,11
108.08381,6
109.07912,22
121.07912,57
122.08702,6
122.09853,7
123.09482,24
133.07915,20
134.0869,7
135.09484,21
147.09473,12
163.12614,5

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
95.06333,76
96.07111,42
109.07906,5
121.07918,16
122.09897,7
163.12612,68
191.12127,7
209.13739,1000

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
42.03552,5
54.03604,5
55.05653,15
68.05185,13
80.05225,9
81.0474,6
81.07223,6
83.06262,10
94.0677,31
95.06352,563
96.07114,450
97.07898,22
105.07253,6
107.07633,8
109.07911,44
121.07894,123
122.08723,35
122.09891,51
123.09473,13
132.08398,6
133.07914,14
134.08709,17
135.09478,36
136.1152,16
139.08949,5
147.09472,11
148.1026,14
151.12634,26
161.11036,7
163.0901,5
163.12611,309
165.14194,6
181.13674,14
182.12077,7
191.12139,20
209.13381,1000

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
41.04057,16
42.03548,51
53.04073,11
54.03605,85
55.04411,51
55.05617,24
56.0518,12
67.05674,12
68.05176,190
77.04114,6
79.05696,6
80.05234,26
81.0479,91
82.06754,7
83.063,20
94.06768,43
95.06363,1000
96.07119,679
97.07896,10
106.06787,7
107.06326,6
107.07535,11
108.08381,6
109.07912,22
121.07912,57
122.08702,6
122.09853,7
123.09482,24
133.07915,20
134.0869,7
135.09484,21
147.09473,12
163.12614,5

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
77.03841,33
105.03345,345
105.07265,16
131.04869,6
177.05462,73
194.07204,9
209.09717,1000
255.10186,408

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
77.03848,168
77.07155,6
103.05477,32
105.0339,1000
121.06508,5
131.04944,34
149.06061,12
177.05502,156
177.1049,5
181.10075,5
191.08564,6
194.07268,80
209.09651,571
255.09959,7

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.0174,17
51.02275,30
55.01773,5
77.03897,1000
79.05458,7
91.05442,25
93.06976,20
103.05439,152
103.09316,5
105.03347,429
121.06389,5
131.04947,16
149.06019,7
165.07085,25
166.0777,9
177.05429,6
191.08644,7
194.07286,35

Name: METHYL VIOLOGEN
Precursor_mz: 257.0606798
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
Formula: C12H14Cl2N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
40.58101,17
49.53596,9
55.93525,115
56.39828,13
62.0798,8
70.50357,5
84.04436,62
87.00288,35
91.60953,5
98.75791,28
115.03363,278
115.80016,24
116.51921,20
125.09631,39
126.98426,167
127.98851,63
130.98175,63
136.05923,52
139.03609,62
141.0405,130
141.96834,94
143.00114,156
143.03401,9
157.96404,166
158.99359,120
159.02305,663
159.07713,6
159.08809,9
159.11658,16
159.21302,13
160.36382,11
164.41534,12
168.05761,20
169.02551,91
169.08697,23
169.97289,55
170.27211,6
185.07658,233
185.1353,5
197.02612,68
201.06919,144
201.35465,18
201.42395,57
201.47793,9
211.06548,55
213.07226,126
215.98916,37
222.39899,11
226.07682,51
228.66251,16
228.84717,30
229.06558,1000
229.11814,16
229.14357,15
229.42368,18
229.43909,22
229.52331,6
230.2609,20
238.99571,109
239.03234,6
248.52617,6
257.06293,562

Name: METHYL VIOLOGEN
Precursor_mz: 257.0606798
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
Formula: C12H14Cl2N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
55.93408,69
57.06938,50
69.06962,9
72.93717,124
73.94361,51
75.97725,6
77.30583,7
83.96716,18
83.97665,7
95.08578,35
99.05164,19
99.4047,14
100.01884,15
100.34664,7
112.96873,54
115.03263,1000
115.32577,11
115.98005,38
125.06882,53
129.00949,56
136.06134,96
140.95523,28
141.02252,160
141.04942,10
155.06256,13
158.96953,72
159.02264,867
159.18489,17
172.99947,34
180.98218,44
185.07399,243
185.19455,6
201.0671,16
213.06781,59
229.06559,48
240.08646,12

Name: METHYL VIOLOGEN
Precursor_mz: 257.0606798
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
Formula: C12H14Cl2N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
39.18765,5
43.98425,69
53.03808,58
53.05189,7
55.93497,153
59.00686,99
60.98585,27
70.95672,148
71.00666,232
72.93844,73
76.99223,8
84.07853,59
86.06094,17
87.0017,167
87.0192,14
87.62137,5
93.95575,21
95.96706,46
97.02184,114
97.06572,28
99.03938,158
108.97606,72
113.01967,45
115.03334,1000
115.07863,10
115.09076,10
121.07529,37
126.98388,9
233.86576,22

Name: METHYL VIOLOGEN
Precursor_mz: 257.0606798
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
Formula: C12H14Cl2N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
40.58101,17
49.53596,9
55.93525,115
56.39828,13
62.0798,8
70.50357,5
84.04436,62
87.00288,35
91.60953,5
98.75791,28
115.03363,278
115.80016,24
116.51921,20
125.09631,39
126.98426,167
127.98851,63
130.98175,63
136.05923,52
139.03609,62
141.0405,130
141.96834,94
143.00114,156
143.03401,9
157.96404,166
158.99359,120
159.02305,663
159.07713,6
159.08809,9
159.11658,16
159.21302,13
160.36382,11
164.41534,12
168.05761,20
169.02551,91
169.08697,23
169.97289,55
170.27211,6
185.07658,233
185.1353,5
197.02612,68
201.06919,144
201.35465,18
201.42395,57
201.47793,9
211.06548,55
213.07226,126
215.98916,37
222.39899,11
226.07682,51
228.66251,16
228.84717,30
229.06558,1000
229.11814,16
229.14357,15
229.42368,18
229.43909,22
229.52331,6
230.2609,20
238.99571,109
239.03234,6
248.52617,6
257.06293,562

Name: METHYL VIOLOGEN
Precursor_mz: 257.0606798
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
Formula: C12H14Cl2N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
55.93408,69
57.06938,50
69.06962,9
72.93717,124
73.94361,51
75.97725,6
77.30583,7
83.96716,18
83.97665,7
95.08578,35
99.05164,19
99.4047,14
100.01884,15
100.34664,7
112.96873,54
115.03263,1000
115.32577,11
115.98005,38
125.06882,53
129.00949,56
136.06134,96
140.95523,28
141.02252,160
141.04942,10
155.06256,13
158.96953,72
159.02264,867
159.18489,17
172.99947,34
180.98218,44
185.07399,243
185.19455,6
201.0671,16
213.06781,59
229.06559,48
240.08646,12

Name: METHYL VIOLOGEN
Precursor_mz: 257.0606798
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
Formula: C12H14Cl2N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
39.18765,5
43.98425,69
53.03808,58
53.05189,7
55.93497,153
59.00686,99
60.98585,27
70.95672,148
71.00666,232
72.93844,73
76.99223,8
84.07853,59
86.06094,17
87.0017,167
87.0192,14
87.62137,5
93.95575,21
95.96706,46
97.02184,114
97.06572,28
99.03938,158
108.97606,72
113.01967,45
115.03334,1000
115.07863,10
115.09076,10
121.07529,37
126.98388,9
233.86576,22

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 275.1309523
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
167.07333,7
230.07361,1000
275.13122,157

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 275.1309523
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
167.07297,38
180.08164,6
201.03512,5
202.04282,9
230.07363,1000

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 275.1309523
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
78.03471,6
80.05003,6
89.03813,10
91.05432,28
92.04874,14
94.0639,7
117.0576,54
118.06544,96
119.07355,21
125.01526,123
166.06412,14
167.07322,1000
180.0814,71
192.08043,7
193.08879,21
194.0972,63
195.10441,20
201.03413,141
202.04185,73
214.03944,6
228.06101,7
230.07341,284
230.13044,9

Name: AMITRIPTYLINE
Precursor_mz: 278.1903257
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C20H23N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
58.06502,10
84.08069,16
91.0541,61
105.07026,45
117.06933,54
129.06876,6
155.08503,15
178.07747,8
179.08488,7
191.08467,29
205.10069,12
218.10968,9
233.13226,211
233.21069,7
278.19187,1000

Name: AMITRIPTYLINE
Precursor_mz: 278.1903257
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C20H23N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
46.06411,5
55.05524,10
58.06523,139
65.03824,8
70.06475,17
72.08036,6
77.03791,22
79.05444,10
84.08069,221
84.11608,7
85.08815,12
91.05417,1000
103.05289,8
105.06963,803
105.10909,32
105.1237,33
115.05421,23
117.06963,706
117.11124,32
117.12674,29
128.06247,8
129.06975,87
141.06992,38
153.06978,11
154.07583,5
155.08518,181
178.07739,102
179.08532,97
190.07683,9
191.08508,437
191.13767,16
192.09198,21
193.10056,50
202.07958,15
203.08502,41
204.09267,65
205.10067,241
205.15474,8
207.11658,37
216.09121,6
217.10003,12
218.10837,225
218.16429,7
231.11656,27
233.13217,970
235.14505,5
278.18961,658

Name: AMITRIPTYLINE
Precursor_mz: 278.1903257
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C20H23N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
42.03331,27
44.04894,10
58.0651,99
63.02277,11
65.0389,45
70.06471,23
72.08174,6
77.03895,75
79.0545,90
84.08114,128
85.08858,10
91.05427,1000
91.10373,36
103.05392,90
105.06943,561
105.10952,21
105.12368,20
115.05409,277
115.11041,6
116.06088,7
117.06976,491
117.11115,20
117.1266,18
127.05406,47
128.06186,70
129.06961,157
131.08475,6
141.06914,42
152.06108,24
153.06981,57
154.07755,27
155.08547,73
164.06426,6
165.06933,45
176.06173,9
177.06731,5
178.07752,261
178.12736,9
179.08542,108
189.06942,70
190.07824,117
191.08577,433
191.1389,14
192.09212,56
193.10096,24
202.07768,103
203.08482,417
203.13885,15
204.09234,145
205.10084,105
215.08586,43
216.0933,27
217.10067,171
218.10966,101
231.11589,8
233.13153,6

Name: FLUOXETINE
Precursor_mz: 310.1413249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
Formula: C17H18F3NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
44.04996,1000
148.1117,31
310.14107,68

Name: FLUOXETINE
Precursor_mz: 310.1413249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
Formula: C17H18F3NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
44.0498,1000

Name: FLUOXETINE
Precursor_mz: 310.1413249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
Formula: C17H18F3NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
44.04968,1000

Name: CLOMIPRAMINE
Precursor_mz: 315.1622524
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
Formula: C19H23ClN2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
58.06525,186
58.09418,7
86.09827,1000
86.14431,30
242.07461,15
270.10586,46
315.16777,991

Name: CLOMIPRAMINE
Precursor_mz: 315.1622524
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
Formula: C19H23ClN2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
58.06588,872
86.09999,1000
220.1134,6
227.05036,6
235.13668,19
242.0742,135
242.13255,5
270.10535,82
315.16276,91

Name: CLOMIPRAMINE
Precursor_mz: 315.1622524
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
Formula: C19H23ClN2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
42.03349,10
43.04134,8
44.04939,11
56.04946,5
58.06718,1000
71.07337,13
86.09736,866
192.08239,8
206.09709,21
207.10529,23
220.11356,32
227.05058,210
227.12763,7
234.12784,12
235.13635,7
242.07376,116
254.07398,5

Name: DIBUTYL SEBACATE
Precursor_mz: 315.2529856
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYGXAGIECVVIOZ-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCCCCCCCC(=O)OCCCC
Formula: C18H34O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
67.05415,7
69.06979,10
81.06976,23
86.09654,42
93.06891,8
95.08488,13
97.10108,11
107.08503,6
111.11595,9
121.10108,70
131.08569,12
139.11207,116
149.09468,35
157.12129,51
167.10709,25
169.12032,6
185.11672,1000
185.16912,41
185.18844,38
213.18658,9
223.17065,7
241.17975,493
241.2377,18
241.2612,14
241.27806,6
259.19063,5
315.16307,41
315.25187,56

Name: DIBUTYL SEBACATE
Precursor_mz: 315.2529856
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYGXAGIECVVIOZ-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCCCCCCCC(=O)OCCCC
Formula: C18H34O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
41.0384,22
43.01744,62
43.05343,28
55.05372,19
57.03322,39
57.0693,85
58.06474,64
59.04896,5
67.05376,69
69.03272,38
69.07008,125
71.04791,28
73.0646,28
77.03746,12
79.05314,43
81.06996,252
81.1041,6
83.04935,35
83.08504,12
85.06544,16
86.09564,126
87.0421,10
93.06928,105
95.08516,94
97.0638,89
97.10091,163
101.05875,20
107.08518,65
111.11597,108
115.11169,17
119.08416,56
121.04446,8
121.10083,857
121.1435,26
123.11618,10
131.08539,79
139.11139,1000
139.15588,29
139.17391,33
149.09695,65
157.12238,79
167.10562,110
169.12312,14
185.11721,656
185.16802,15
185.20389,6
185.23304,7
235.13202,5
241.17904,7
270.10004,12

Name: DIBUTYL SEBACATE
Precursor_mz: 315.2529856
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYGXAGIECVVIOZ-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCCCCCCCC(=O)OCCCC
Formula: C18H34O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
41.0378,110
43.01734,163
43.0541,69
53.03843,14
55.01699,87
55.05415,656
55.09286,13
55.10086,9
55.75011,6
56.05657,8
57.03286,53
57.06952,201
58.065,146
59.04786,18
59.33176,5
67.05378,202
69.03213,11
69.06977,1000
69.10128,25
69.12142,5
73.06514,22
77.03769,35
79.05416,268
79.08845,6
79.85981,5
81.06959,280
83.04841,125
83.08435,28
85.0277,18
85.0657,11
86.09501,65
87.04266,8
91.05502,100
93.0692,585
93.1055,14
95.08532,277
97.06439,123
97.10108,229
97.13864,5
99.07913,15
99.08845,8
101.06028,14
105.06977,20
106.07434,6
107.08517,82
109.10207,5
111.11792,20
119.08483,34
121.10174,187
131.08669,44
139.10985,35
149.0959,17
207.10531,9
227.04847,16
242.07344,25

Name: VERAPAMIL
Precursor_mz: 455.2904337
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
58.06528,9
77.03856,6
91.0548,6
105.06993,16
107.04967,5
133.06506,9
134.07289,7
135.04416,6
150.06784,63
151.07577,7
165.09103,1000
177.09174,6
260.16516,33
261.16001,11
303.20715,291

Name: VERAPAMIL
Precursor_mz: 455.2904337
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
58.06529,8
105.07005,9
133.06481,6
150.06784,65
151.07548,7
165.09357,1000
177.09145,6
260.16482,57
261.16057,15
303.20754,526
455.29911,970

Name: VERAPAMIL
Precursor_mz: 455.2904337
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 60
44.0493,10
57.03346,6
58.06522,193
77.03883,21
79.05443,57
84.08101,15
86.09664,14
91.05456,23
94.06516,6
95.08558,8
96.08088,38
103.05468,48
104.06242,9
105.07005,240
107.04952,21
107.08595,8
109.0652,5
110.09659,12
118.04144,28
119.04945,18
120.05743,32
121.06511,42
122.07281,15
122.09661,48
124.05216,6
131.04969,10
132.05719,6
133.06514,172
134.07288,112
135.04441,62
135.08069,95
136.05228,14
137.06029,17
137.09671,11
138.06794,15
139.07587,18
149.06018,14
150.06863,888
151.07552,123
152.08365,14
163.07538,6
164.08357,9
165.09568,1000
176.07186,6
177.09135,97
187.10003,8
191.10704,12
194.11768,6
202.08822,7
203.09802,7
212.1198,5
217.11134,14
218.11816,46
228.11525,5
233.15417,10
243.13886,19
245.14154,15
260.16494,192
261.16016,59
303.20717,192

Name: 3-FUROIC ACID
Precursor_mz: 113.02332
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
39.024,25
41.04034,297
41.0641,5
43.01804,137
43.18651,16
44.94427,13
54.94824,57
56.94469,144
57.26196,6
63.32004,17
67.01959,34
67.03913,5
69.03531,1000
69.08025,7
69.12358,6
69.21889,9
72.94264,42
83.94357,28
83.95312,14
84.96236,424
84.9975,7
85.59435,22
87.02489,106
93.07316,53
95.01508,314
95.05235,6
113.02368,183

Name: 3-FUROIC ACID
Precursor_mz: 113.02332
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
39.02373,570
39.04956,8
39.9633,43
40.97154,339
40.99373,6
41.0402,805
41.07561,11
41.2495,7
44.99926,279
45.03012,5
55.93532,198
55.96015,9
56.94416,456
56.96638,6
63.02472,128
69.03686,249
72.9394,72
84.96177,161
87.02352,243
87.04157,28
87.05682,11
95.0151,1000
95.05651,13
95.21164,16
96.00994,26

Name: 3-FUROIC ACID
Precursor_mz: 113.02332
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
39.02429,1000
40.9718,636
54.15267,14
55.93409,189
57.93729,234
63.50236,15
66.00902,519
66.02961,48
67.02242,61
71.93063,236

Name: 3-HEXENEDIOIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHGNXQAFNHCBTK-OWOJBTEDSA-N
SMILES: C(C=CCC(=O)O)C(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
84.95849,127
167.02909,1000

Name: 3-HEXENEDIOIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHGNXQAFNHCBTK-OWOJBTEDSA-N
SMILES: C(C=CCC(=O)O)C(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
76.9684,1000

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 161.1172204
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03825,13
43.05477,6
45.03369,11
55.0544,1000
55.09338,11
59.04884,10
69.07021,113
79.05309,7
83.085,12
97.10123,543
97.13878,8
105.06882,15
115.11183,11
117.06861,8
129.03188,7
161.04205,6
161.06579,6
161.09524,6

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 161.1172204
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03853,43
43.05323,12
45.03201,9
53.03748,10
55.01697,13
55.05435,1000
55.09323,12
55.10108,7
59.04923,8
69.07019,66
72.9374,6
79.0549,6
82.06452,7
87.08121,5
91.05463,14
97.10179,15
105.03284,9
132.05588,8

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 161.1172204
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.02308,73
41.03858,278
41.06284,6
43.01614,13
43.05446,37
45.33222,8
51.0217,20
53.03698,72
55.01681,51
55.0544,1000
55.09548,7
55.15021,8
59.93054,15
77.03893,131
79.05209,11
84.95939,19
91.0551,17
115.0551,25

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
65.03546,16
77.03593,10
91.05107,114
103.04852,7
119.04611,285
119.08929,5
147.04128,1000
147.0874,20
147.10514,20

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
51.02007,15
65.03607,129
77.03515,16
91.05163,1000
91.08831,26
119.04617,663
119.08747,11
119.10355,6
147.04012,242
147.33008,5
147.43245,5

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.02064,22
39.10993,5
41.03578,15
51.01943,29
63.01948,18
65.03605,1000
65.06643,28
65.13549,9
65.23751,10
65.2823,12
75.02066,26
77.03517,46
90.04392,20
90.93211,8
91.05138,568
91.08695,13
95.04519,28
101.036,18

Name: 2-PHENYLBUTYRIC ACID
Precursor_mz: 165.0910056
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C1=CC=CC=C1)C(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
65.03792,7
91.05464,1000
91.09153,23
92.05582,8
119.08585,524
119.12725,8
147.04379,11
165.07132,45
165.09521,6

Name: 2-PHENYLBUTYRIC ACID
Precursor_mz: 165.0910056
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C1=CC=CC=C1)C(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
65.03846,27
91.05466,1000
91.09013,19
91.11481,8
117.07157,6
119.08692,33
123.0455,5
165.06922,61

Name: 2-PHENYLBUTYRIC ACID
Precursor_mz: 165.0910056
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C1=CC=CC=C1)C(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02285,22
41.03914,12
51.02249,30
63.02272,35
65.03884,356
65.0701,6
66.03977,10
77.03842,48
89.03985,6
91.05431,1000
91.09146,24
91.11463,12
115.0576,14
139.05579,10
164.06019,12
165.07075,7

Name: 3-METHYLHISTIDINE
Precursor_mz: 170.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
56.0493,6
81.04395,9
83.05983,34
96.06717,23
97.07717,20
109.07594,115
124.08664,1000
125.07133,19
126.10136,10
153.0655,8
170.09169,427

Name: 3-METHYLHISTIDINE
Precursor_mz: 170.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
41.03821,6
42.03387,8
56.04964,91
66.03421,6
67.04052,7
68.04916,82
80.04997,5
81.04448,34
82.05211,10
82.06443,22
83.05994,388
83.09511,12
93.04544,5
95.06008,14
96.0677,199
96.10554,5
97.07562,80
107.06075,31
109.07568,150
124.08667,1000
124.14426,36
125.07033,19
170.09017,7

Name: 3-METHYLHISTIDINE
Precursor_mz: 170.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
39.02352,6
40.02959,8
41.03844,76
42.03345,63
43.04117,7
53.03842,25
54.03374,88
55.04127,28
55.05373,12
56.0493,638
56.07763,23
65.0383,6
66.03392,48
67.04145,88
68.04892,112
69.04425,29
70.0658,5
80.04944,21
81.04444,1000
81.07856,38
82.05255,130
83.06029,198
83.09352,5
93.0451,19
95.06037,61
96.06808,247
96.10534,7
97.07541,76
107.05944,10
108.05464,13
108.0672,5
109.06396,28
124.08542,29

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 194.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
91.05021,83
119.04485,1000

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 194.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
39.01899,5
65.03448,17
91.04999,726
91.0868,33
119.04479,1000

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 194.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
39.01945,20
41.03486,15
63.01895,11
65.03452,421
65.06517,16
91.05009,1000
119.04451,23

Name: DIPHENHYDRAMINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
SMILES: CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
152.06464,16
165.07284,17
166.08043,5
167.08972,1000
256.17168,6

Name: DIPHENHYDRAMINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
SMILES: CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
152.06451,72
165.07248,86
166.08044,28
167.08977,1000

Name: DIPHENHYDRAMINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
SMILES: CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
115.05694,17
128.06489,48
141.07269,54
151.05684,70
152.06501,1000
164.06421,7
165.07294,955
166.08029,278
167.08834,364

Name: EPICATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
53.04082,6
91.05732,7
95.05122,7
123.04635,483
123.08888,16
139.04137,1000
139.0864,41
147.04616,104
150.03197,7
151.04098,22
161.06141,18
163.04057,26
165.05709,220
169.05159,23
177.05614,10
179.07356,9
181.05131,13
189.05688,7
207.06834,65
249.08027,20
273.07852,22
291.08916,274

Name: EPICATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
51.02327,5
55.0161,11
65.03986,9
67.05606,15
68.99673,7
83.04909,6
91.05666,10
95.05025,25
111.01427,9
119.05176,26
123.04667,438
123.08895,14
125.06387,7
127.04054,21
129.07008,7
135.04698,8
137.02586,6
137.06158,9
139.0415,1000
139.0865,39
143.05109,36
147.04622,257
151.04192,15
153.05607,22
159.04656,8
161.06266,92
163.04132,20
165.05707,88
169.05123,20
171.04614,6
177.05516,29
179.07214,55
181.05105,15
185.06168,11
187.07598,9
189.05771,10
203.07194,6
205.09043,7
207.06789,135
209.06293,9
249.07734,9
255.0672,5

Name: EPICATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
41.03922,34
43.0187,12
51.02501,18
55.0191,60
55.05576,8
57.03557,12
65.04027,59
66.05243,17
67.01905,48
67.05619,65
68.99895,104
69.03558,21
71.01453,34
77.04051,76
79.05707,25
83.05077,37
89.03888,5
91.05626,120
93.03477,77
95.05001,42
97.02995,18
99.00903,28
103.05668,11
105.03548,38
105.07135,19
109.02862,25
109.06703,7
111.04667,95
115.05641,70
117.07157,26
119.0519,157
121.03172,8
123.04639,1000
123.10491,23
123.34493,5
127.04063,19
131.05148,21
133.03063,27
133.06603,45
135.04776,20
137.026,34
137.0624,10
139.04165,584
139.10326,10
143.05154,75
147.04638,240
151.0385,30
153.0546,14
161.06155,67
163.04131,28
171.07831,5
179.03624,12
189.05711,12

Name: CHLOROGENIC ACID
Precursor_mz: 355.1023582
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C16H18O9
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
145.03136,7
163.04209,1000
337.09301,6

Name: CHLOROGENIC ACID
Precursor_mz: 355.1023582
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C16H18O9
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
89.0401,8
135.04603,20
145.0311,46
163.04206,1000

Name: CHLOROGENIC ACID
Precursor_mz: 355.1023582
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C16H18O9
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
41.0404,10
55.05543,5
63.02559,11
65.04173,13
67.05604,25
77.04078,29
79.05651,24
83.05096,38
89.04126,298
89.09091,7
91.05719,15
101.04167,5
107.0523,94
111.0461,20
117.03617,496
117.07752,17
129.0553,6
135.04655,712
135.09098,27
135.10732,22
135.12049,9
139.03817,5
145.03124,578
145.07699,16
161.02805,6
163.04162,1000
163.09023,36

Name: AMINOMALONIC ACID
Precursor_mz: 120.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JINBYESILADKFW-UHFFFAOYSA-N
SMILES: C(C(=O)O)(C(=O)O)N
Formula: C3H5NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
30.03306,14
46.02845,91
58.0285,198
65.0382,7
74.02363,1000
74.05769,43
74.06946,19
74.10504,5
74.3685,12
74.49741,7
74.5409,7
76.03942,753
76.07164,9
76.33508,7
120.02816,62

Name: AMINOMALONIC ACID
Precursor_mz: 120.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JINBYESILADKFW-UHFFFAOYSA-N
SMILES: C(C(=O)O)(C(=O)O)N
Formula: C3H5NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
46.02847,288
46.50954,6
55.95722,24
56.01435,15
58.02849,584
58.07015,10
58.5186,20
65.03844,56
74.02388,1000
74.05719,15
74.23974,9
74.35052,6
74.87578,14
76.03931,735
76.07294,13
76.70001,10

Name: AMINOMALONIC ACID
Precursor_mz: 120.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JINBYESILADKFW-UHFFFAOYSA-N
SMILES: C(C(=O)O)(C(=O)O)N
Formula: C3H5NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
56.04962,1000
56.06477,154
58.02779,237
59.93305,78

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 133.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
41.03421,173
43.01377,10
43.04956,40
45.02892,458
45.05538,9
55.04848,42
56.93725,23
57.0288,102
59.04385,84
67.04945,15
68.97733,7
69.02742,16
69.06505,1000
69.09635,16
69.72446,7
73.05916,107
77.03564,9
86.95033,7
87.07539,333
97.05919,189
100.92693,10
104.95292,8
115.06991,232
128.93224,10
133.07236,9

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 133.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
41.03383,468
41.05777,9
43.0122,38
43.04914,92
43.14765,8
43.37922,5
45.02887,1000
45.05437,15
45.33466,5
53.03415,20
55.01276,19
55.04981,195
56.93711,22
57.02863,25
57.93037,15
59.04413,183
67.04927,18
68.9793,39
69.02891,58
69.06495,588
69.09618,10
71.04248,15
73.05922,70
81.02691,16
85.93462,25
87.07256,26
88.97777,10
100.92689,14

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 133.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.01837,149
41.0341,536
41.05841,6
41.31933,12
43.01357,118
43.7368,5
44.02247,44
44.99322,89
45.00909,99
45.02905,1000
45.05435,20
45.07988,7
45.11267,9
45.13548,15
45.46812,15
46.98249,24
51.01726,59
53.03415,25
55.0493,88
57.02932,34
58.0366,55
59.04385,36
59.07807,12
69.06446,25

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
59.01482,9
78.03627,51
106.03187,15
108.04767,11
138.05892,1000

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
43.03068,19
52.02117,6
52.0326,14
53.04044,13
59.01518,63
65.04079,12
67.0564,8
78.03635,1000
78.08333,42
79.04426,124
80.05222,31
92.0527,17
93.06032,16
94.06756,16
95.03959,16
106.03148,71
108.04706,126
109.05485,10
110.06315,27
124.04277,13
136.04169,24
138.05818,988

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.02483,12
50.01693,33
51.02477,194
51.05175,5
52.02021,201
52.0328,524
52.07018,19
53.00409,7
53.02835,7
53.04094,36
59.01482,7
65.04097,7
67.04383,23
78.03638,1000
78.08348,41
79.04444,928
79.07891,44
80.05215,59
93.06124,7
94.03181,8
108.04754,20
124.04178,14

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 143.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
51.02443,11
53.03927,11
69.03563,15
79.02045,107
97.03143,99
125.02588,1000
125.06805,37
143.03661,8

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 143.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
39.02435,26
41.03918,14
43.01952,6
49.00809,8
51.02466,228
51.05301,6
51.06313,5
53.04076,65
53.35474,5
69.03552,226
79.02012,1000
79.05392,31
81.03482,8
97.03123,278
97.06868,6
125.02666,275
125.06771,8

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 143.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.02304,15
41.04001,26
44.99905,41
50.01654,87
51.02454,1000
51.06298,26
51.07065,11
52.03296,21
53.00557,15
53.04058,49
69.03576,38
79.02028,195
81.03746,9
97.02817,7

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
77.03968,5
91.05442,51
103.05464,180
103.09297,5
119.04819,6
147.04431,1000

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
51.02285,5
65.03884,93
77.03868,206
89.03984,6
91.05438,1000
91.0913,43
101.03953,10
103.05438,684
103.09324,25
103.11842,9
119.04695,6
147.04409,249

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.02288,65
41.03862,15
51.02286,126
63.0231,37
65.03869,1000
65.06926,35
75.02357,42
77.03868,230
89.0374,18
91.05467,392
91.10458,8
101.03767,5
102.04576,7
103.05482,15

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.05435,7
67.05503,29
81.07023,6
95.08602,1000
123.08099,75
141.09249,22
158.11813,127

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03842,11
55.05456,64
57.03304,7
67.05442,249
67.08603,9
81.07007,18
93.06989,38
95.08591,1000
123.0815,5

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02275,37
41.03864,222
41.06309,5
43.01789,65
43.0546,22
51.02266,11
53.03894,97
55.01669,14
55.05439,967
55.08316,35
57.03296,8
65.03856,141
67.05461,1000
67.08601,38
69.03571,8
73.02933,11
77.03873,67
79.05444,115
80.0622,35
81.07008,26
91.05465,36
93.07009,70
95.08589,129

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.05435,7
67.05503,29
81.07023,6
95.08602,1000
123.08099,75
141.09249,22
158.11813,127

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
41.03842,11
55.05456,64
57.03304,7
67.05442,249
67.08603,9
81.07007,18
93.06989,38
95.08591,1000
123.0815,5

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02275,37
41.03864,222
41.06309,5
43.01789,65
43.0546,22
51.02266,11
53.03894,97
55.01669,14
55.05439,967
55.08316,35
57.03296,8
65.03856,141
67.05461,1000
67.08601,38
69.03571,8
73.02933,11
77.03873,67
79.05444,115
80.0622,35
81.07008,26
91.05465,36
93.07009,70
95.08589,129

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
41.03911,95
43.01917,30
43.05533,37
45.03384,153
53.03831,103
55.01828,275
55.04761,6
57.03392,506
57.06374,15
61.02891,203
68.99227,22
69.03385,637
69.0664,9
69.07903,6
69.13971,7
71.04958,22
73.02919,157
81.03302,66
84.56428,7
85.02904,1000
85.06357,19
85.07642,12
85.19173,18
85.20776,7
85.40353,6
85.64454,8
87.04378,32
91.04023,141
97.02923,120
98.10039,8
98.93514,23
99.04426,240
99.08022,8
101.02355,203
101.06152,6
103.04138,23
109.02795,35
115.03955,77
116.97481,40
127.04005,371
133.05134,16
145.05407,8

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
41.03915,114
42.43972,11
43.01775,486
43.05323,56
43.38734,6
43.46563,7
45.03419,218
45.23555,17
55.01823,384
55.04761,12
57.03358,669
57.81164,9
61.02896,310
61.07167,7
68.84545,31
69.03382,1000
69.06459,16
71.01376,100
73.02984,349
73.05414,5
73.16047,7
73.22306,11
81.03497,46
85.02905,854
85.06383,12
85.11477,11
85.1308,6
85.2086,24
86.54408,22
97.02827,91
98.03233,35
99.04245,73
99.06293,6
99.54797,31
101.02315,154
125.02298,8

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
41.03895,979
41.07457,7
41.19495,33
42.01003,74
43.01754,880
43.05413,123
43.06148,24
43.2837,7
43.30663,78
43.35471,41
45.03413,1000
45.05982,16
53.03979,81
55.01845,285
55.04761,9
55.40396,29
68.99693,38
69.03428,332
71.0129,319
71.03695,13
81.03332,151

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
42.0331,23
43.04168,23
46.0279,8
60.04427,13
105.99587,115
124.00652,1000
124.06471,20
170.01217,136

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
42.03335,290
42.0533,9
43.04157,254
58.02905,56
60.0438,67
87.98459,20
105.99593,1000
106.04792,23
106.11038,5
106.25355,6
107.12576,7
124.00658,916
124.04846,26
124.26217,7
124.36256,6
124.40111,6
127.83107,6
170.01499,8

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
42.03328,1000
42.05747,23
42.41019,13
43.04152,849
43.06619,15
43.07759,11
44.04903,95
44.0673,7
46.02879,85
55.01661,43
55.03228,7
64.96817,7
105.99642,109
106.01523,6

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 177.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
43.05388,494
43.08867,13
67.05142,11
69.06683,6
71.04877,1000
71.09265,15
71.10266,7
71.12027,7
71.85115,5
84.96021,6
95.04651,12
113.05878,51
131.07045,393
131.11417,9

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 177.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
41.03841,68
43.01829,10
43.05364,1000
43.08864,23
43.10926,5
43.62641,6
55.01631,12
55.05214,18
65.0379,6
67.05482,56
71.04897,358
71.08094,7
95.04989,11
123.04083,18

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 177.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
41.03823,477
41.06267,12
43.01734,28
43.05377,1000
43.07923,29
43.34913,5
53.0396,20
55.05459,14
57.06808,9
59.04841,34
65.0381,42
67.05346,47
67.12812,7
71.04882,58

Name: ISONICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: C1=CN=CC=C1C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
80.04979,60
96.04472,41
124.03935,1000

Name: ISONICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: C1=CN=CC=C1C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03822,7
44.04935,9
44.99722,13
51.02207,6
52.02986,7
53.03837,135
68.04876,15
78.03349,104
78.1096,6
79.04153,34
80.04944,1000
80.08382,44
96.04408,630
96.08194,23
96.0959,20
106.02908,9
124.03919,796

Name: ISONICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: C1=CN=CC=C1C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
39.02269,40
41.03858,121
44.04883,34
44.18892,7
44.99661,38
50.01456,64
51.02254,230
51.42705,6
52.03062,475
52.05858,8
53.00208,68
53.03841,1000
53.06698,31
53.07669,26
53.19625,7
53.20949,9
54.0419,28
59.95259,8
68.049,17
69.0352,20
78.0339,308
78.06553,7
78.08152,7
78.09073,5
79.04182,634
79.07626,18
80.04979,971
80.08384,33
80.10565,10
94.0266,9
96.04479,174
96.80976,6
124.03731,13

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
40.96983,15
44.04936,24
45.03361,9
45.05328,10
55.05284,10
58.94225,15
59.04954,65
62.93438,12
69.06996,16
72.96089,7
72.98589,59
73.04588,57
73.06474,98
75.00173,32
77.03725,24
84.95988,1000
84.9953,16
85.54739,8
88.93907,10
88.95196,22
90.99279,54
91.05444,14
92.06035,19
92.92785,22
93.01245,77
93.0683,11
100.99776,7
101.05758,8
101.94264,11
102.93137,22
102.99818,36
103.0543,200
103.15694,5
104.74006,7
105.0462,11
106.04671,9
107.08672,20
116.06285,5
116.98134,69
117.05287,46
121.00453,34
121.02675,16
121.06733,22
130.03137,12
130.94837,8
130.98962,12
131.04964,508
131.11162,5
132.20534,8
133.01456,7
148.99785,8
149.02402,58

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
40.96975,186
40.99386,5
41.03709,13
44.05071,26
44.99148,31
45.03362,43
55.05252,14
55.93502,17
55.97643,7
59.02985,24
59.04873,20
59.24927,6
59.93024,13
60.98624,30
62.93425,10
62.98103,23
63.92596,8
65.03832,44
67.05463,13
72.9864,120
73.04471,134
73.06513,23
75.00154,32
77.03863,213
78.98318,10
79.05458,42
84.95968,1000
84.99507,14
85.01771,10
85.17814,5
88.95177,6
90.99708,12
91.05515,20
93.01212,5
93.03535,16
93.0458,20
102.94182,6
102.99804,10
103.05446,724
103.09343,10
104.98204,17
116.97668,12
117.05284,24
121.03165,5
121.09936,6
131.04854,139
149.04279,11

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
39.02265,15
39.96246,8
40.96972,272
41.03861,56
43.01864,12
43.03472,47
44.99214,92
45.03288,23
51.02259,283
51.06925,7
51.39465,10
56.0493,7
56.96396,17
57.88753,5
58.94192,5
59.03078,13
59.04736,25
59.29993,6
59.92934,41
60.04334,8
60.98667,106
61.92741,33
62.93476,12
62.98171,67
62.99765,5
65.03821,21
71.9286,20
72.93711,24
73.04495,54
75.00172,13
77.03867,1000
77.07147,18
77.08676,9
77.94032,7
84.95894,169
88.97806,5
102.04705,36
103.05287,38
103.83905,6
116.93219,13

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
43.01958,29
65.04108,17
82.06745,23
92.05317,24
93.06149,12
110.06311,698
110.10469,16
110.13016,5
110.97487,8
111.21634,6
134.06325,27
152.05023,19
152.07405,1000

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
39.02552,6
43.02002,99
65.04105,393
65.25112,8
67.05706,16
77.0407,23
82.06799,99
92.05224,136
93.03608,342
93.05971,24
93.16206,7
93.31639,8
109.05478,81
110.06303,1000
110.1029,18
110.37599,13
110.45993,6
111.0455,10
134.06093,36
152.07297,77

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.02472,66
43.01962,241
65.04157,1000
65.07201,26
65.09237,8
65.10245,9
65.15323,6
65.17256,8
65.36625,10
66.04866,29
67.04279,17
80.05177,70
81.05825,16
92.05275,49
93.03781,58
93.05867,19
109.0545,50
110.06248,53

Name: 1-AMINOADAMANTANE
Precursor_mz: 152.1433755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
SMILES: C1C2CC3CC1CC(C2)(C3)N
Formula: C10H17N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
79.0559,12
93.07166,12
135.12036,1000
135.16532,39
152.07573,9
152.14706,864

Name: 1-AMINOADAMANTANE
Precursor_mz: 152.1433755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
SMILES: C1C2CC3CC1CC(C2)(C3)N
Formula: C10H17N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
51.0257,6
55.0569,12
67.05733,15
77.04214,11
79.057,42
81.07291,17
91.05749,5
93.07294,44
107.08887,35
135.12046,1000
135.16539,46
152.14765,43

Name: 1-AMINOADAMANTANE
Precursor_mz: 152.1433755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
SMILES: C1C2CC3CC1CC(C2)(C3)N
Formula: C10H17N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
39.02456,29
41.04066,196
41.06519,7
41.11196,5
51.0252,66
53.04062,85
55.05678,312
55.09595,7
55.31038,7
57.07168,8
65.0416,58
67.05691,460
67.08851,8
67.09987,6
68.05186,29
69.0725,17
77.04162,994
77.08873,16
77.53272,5
78.04861,113
79.05789,1000
79.09175,32
79.36387,7
80.45101,6
81.07306,263
81.09883,5
91.05738,451
91.10779,6
93.0385,6
93.07349,466
93.10913,12
93.12214,5
93.45115,12
94.08292,9
103.0576,24
105.07164,42
106.08167,39
107.08901,293
107.14271,5
107.28729,9
117.07419,13
119.08804,83
133.10639,29
135.12091,212
135.75991,9

Name: ACESULFAME K
Precursor_mz: 164.0012046
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
43.01819,242
43.17342,8
44.02349,8
44.05067,115
54.03486,82
55.9358,21
56.05012,56
56.31071,5
56.94356,13
67.01849,27
72.04488,94
82.0277,8
85.02941,774
85.06613,6
85.07952,6
100.07555,55
100.23877,6
100.93007,26
101.94014,87
103.953,15
118.08542,68
120.9992,74
164.00157,1000

Name: ACESULFAME K
Precursor_mz: 164.0012046
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
42.03427,19
43.01871,287
43.04102,7
43.0536,9
44.05059,27
44.99904,83
45.03432,97
54.03493,195
55.9357,43
56.05049,97
56.94345,9
67.14639,5
67.18674,7
72.00919,13
72.04514,82
74.05855,19
84.04559,50
85.02905,1000
85.06414,24
85.77,7
85.94393,5
100.07522,12
100.93265,30
101.95053,18
118.0871,49
146.08316,5
164.00374,55

Name: ACESULFAME K
Precursor_mz: 164.0012046
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03889,72
43.01873,1000
43.04455,20
44.01417,105
44.02235,35
44.05057,398
54.03404,228
54.06252,10
56.01378,60
56.04769,161
56.94317,73
66.03228,132
67.01739,41
80.96409,73
85.02902,269
85.04753,11
101.93643,52

Name: BICINE
Precursor_mz: 164.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
45.03329,19
56.04948,100
72.0805,6
74.06036,86
88.07627,11
100.0756,63
102.05506,23
118.08643,1000
128.07116,8
146.08101,88
164.09165,370

Name: BICINE
Precursor_mz: 164.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
44.0496,10
45.03341,273
45.05897,9
55.05449,13
56.04947,820
58.06504,11
70.06515,48
72.04457,6
72.08093,32
74.06019,446
82.06504,7
88.07611,64
100.07554,145
102.05558,29
118.08616,1000
146.08145,18
164.09078,12

Name: BICINE
Precursor_mz: 164.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.02583,18
42.03315,10
43.01757,13
44.04888,23
45.03336,552
45.05892,20
54.03343,8
56.04941,1000
70.06462,24
72.08027,7
74.06038,69
100.07492,7
118.08591,5

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
60.04597,11
83.06074,7
84.04585,258
84.08087,6
101.0727,16
102.05578,8
126.05776,16
129.06848,27
130.05154,1000
130.09498,36
130.13834,6
143.08293,10
144.06699,10
147.07923,42
171.07849,22
172.06217,64
188.97215,5
189.09135,9

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.03876,23
43.01791,19
56.05074,47
60.04525,11
83.06115,23
84.04589,1000
84.08057,34
84.10537,12
85.02966,5
101.07369,10
129.06598,6
130.05191,609
130.09487,16

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.03928,69
43.01856,51
56.051,329
56.08973,6
57.05844,21
83.06155,15
84.04571,1000
84.08057,33
85.03035,8
95.01494,6

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
60.04597,11
83.06074,7
84.04585,258
84.08087,6
101.0727,16
102.05578,8
126.05776,16
129.06848,27
130.05154,1000
130.09498,36
130.13834,6
143.08293,10
144.06699,10
147.07923,42
171.07849,22
172.06217,64
188.97215,5
189.09135,9

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.03876,23
43.01791,19
56.05074,47
60.04525,11
83.06115,23
84.04589,1000
84.08057,34
84.10537,12
85.02966,5
101.07369,10
129.06598,6
130.05191,609
130.09487,16

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.03928,69
43.01856,51
56.051,329
56.08973,6
57.05844,21
83.06155,15
84.04571,1000
84.08057,33
85.03035,8
95.01494,6

Name: ATOMOXETINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
SMILES: CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
44.04923,1000
44.08358,12
44.14929,11
44.70506,8
45.02288,17
46.04858,8
210.10081,12

Name: ATOMOXETINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
SMILES: CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
30.49016,10
31.39666,9
31.77356,6
42.86119,6
44.04857,1000
44.14921,8
44.17925,14
44.1954,14
44.30618,19
44.37602,9
47.60358,9
65.56608,13
138.32722,8
141.6449,13
167.18034,30
187.57592,10
203.27226,13

Name: ATOMOXETINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
SMILES: CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
44.04959,1000
44.08459,20
44.10535,5
44.16048,6
44.41049,9
117.06979,27
152.06087,32
165.07177,55

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
216.07318,26
217.08542,407
217.14195,5
218.06946,7
218.0932,886
218.15036,12
218.16847,8
218.32133,5
218.48639,14
218.6805,5
218.9276,5
219.09437,44
219.45195,6
220.10468,8
228.92644,9
234.0869,10
241.98903,13
263.88233,10
282.05598,293
282.21602,7
282.8449,6
300.06562,1000

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
84.95611,7
85.09857,6
128.86779,18
206.01971,10
216.07455,34
217.08662,1000
217.13034,22
217.16425,9
217.73503,6
218.09348,901
218.14964,14
218.42879,5
218.54893,6
219.0352,7
219.09974,151
282.05658,8
300.06602,69

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
65.03585,6
69.06728,8
142.06394,8
190.0668,7
191.08232,6
197.90594,10
211.94109,8
215.06783,6
216.07877,147
217.08585,1000
217.14243,19
217.18079,6
217.2723,7
217.50121,13
217.82836,7
218.09011,85
220.90079,6

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
44.05211,6
60.04654,17
67.05614,7
86.06198,10
87.0568,10
94.06735,23
120.04774,69
122.09778,10
136.07958,50
137.07455,24
138.05818,8
139.0754,9
140.07491,23
162.0584,24
164.10963,5
166.0895,902
166.13801,38
167.07215,21
179.08438,63
180.07004,30
208.10012,1000
208.15485,37
209.10307,6
225.12633,785
225.1829,32
226.11021,75
243.13767,110
296.18831,67
313.2162,102

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
60.04756,7
68.05166,10
77.04139,8
92.05244,13
93.0347,8
93.0715,9
94.06729,154
95.05256,19
109.07889,24
111.04698,12
120.04773,251
120.08965,8
120.10565,7
121.03,8
122.09829,29
136.08017,93
137.0508,7
137.07418,93
138.05693,26
139.04219,5
139.07791,23
140.07362,17
151.09081,6
161.07293,12
162.05813,65
166.08965,1000
166.1382,39
167.07426,17
179.08678,23
180.06871,34
183.11445,12
184.10243,5
208.1005,67
225.12675,39
226.11185,37

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
43.01989,43
43.05605,33
44.04998,9
45.04581,24
60.04686,32
65.04145,110
67.04352,15
67.05628,134
68.05234,48
69.03452,7
77.04168,69
80.05259,58
82.06757,66
83.05275,17
83.06157,16
92.05258,230
93.03583,255
93.06012,130
94.0676,702
94.10438,18
94.13011,7
95.05073,18
103.05697,12
105.07444,7
106.06655,5
108.04799,28
108.0715,29
109.07989,109
110.06275,70
110.08456,10
111.04554,37
119.06315,35
120.04721,1000
120.10428,25
121.02888,18
122.06298,20
124.04093,6
126.05928,10
133.07965,18
137.04979,28
137.07346,124
137.30623,5
138.05773,195
138.09368,25
139.04244,9
148.07744,8
161.07001,8
162.05383,13
166.08948,182
166.13859,5
183.11448,7
184.10009,7

Name: MALTITOL
Precursor_mz: 345.1391376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
69.07213,20
259.066,38
345.13927,1000

Name: MALTITOL
Precursor_mz: 345.1391376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
69.07239,75
69.39867,5
216.045,43
244.0413,16
259.06603,1000
259.12672,13
259.15194,10
259.25288,8
259.40997,5
259.67413,8
345.09578,9
345.13838,677

Name: MALTITOL
Precursor_mz: 345.1391376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
41.04107,70
69.07214,30
181.07843,12
181.099,5
216.0233,10
216.04771,1000
216.12134,7
216.24296,7
216.55415,7
217.04988,19
224.09443,6
227.04037,22
240.0437,6
244.04214,495
257.04204,9
259.06509,716
259.12975,11
259.33117,5
287.01541,8

Name: ERYTHROMYCIN
Precursor_mz: 734.4685172
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Formula: C37H67NO13
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
72.05855,7
83.02708,50
98.07301,6
116.04511,10
116.08285,45
127.05093,7
158.09172,403
158.13946,17
316.1872,37
500.30424,6
522.32197,102
540.3337,82
558.34558,224
576.35683,1000
577.3632,11
698.43756,55

Name: ERYTHROMYCIN
Precursor_mz: 734.4685172
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Formula: C37H67NO13
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
72.05923,9
83.02687,165
83.06176,6
88.05298,5
98.0738,9
99.0564,5
115.05114,23
116.04647,21
116.08262,122
123.05578,12
127.05043,63
158.09233,1000
316.186,19
325.17685,6
342.20122,6
365.20701,7
383.21732,7
408.25071,9
464.27797,6
482.28974,5
522.32287,135
540.33436,106
558.34559,207
576.35731,853
698.43562,27

Name: ERYTHROMYCIN
Precursor_mz: 734.4685172
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Formula: C37H67NO13
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
42.99975,6
46.04643,13
55.03464,12
59.02877,9
72.059,53
81.04701,6
83.02697,541
87.022,14
88.05328,10
98.07308,90
99.05665,9
100.05232,11
113.03591,43
114.06703,13
115.05138,38
116.04624,133
116.0829,230
116.12433,10
123.05601,24
127.05067,48
158.09265,1000
233.12608,13
576.35663,18

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
76.0405,8
135.11433,5
143.08457,5
158.08047,14
161.13084,9
175.14605,7
201.16495,14
215.17754,6
321.25217,10
339.2682,22
414.29973,1000
414.37368,46
414.40347,38
415.29759,6
432.31037,445
432.41409,12
433.31325,5
450.32365,37

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 68
76.03896,84
81.06958,12
85.0632,10
97.06587,6
107.08476,12
109.09949,7
119.08656,9
121.10592,6
125.0967,5
133.10139,14
135.11536,27
147.11483,8
149.0961,10
149.13199,30
158.08087,67
161.13184,42
163.11174,17
163.14911,9
171.11583,6
172.09965,12
173.13218,8
175.10879,11
175.14866,27
177.12691,15
177.16012,11
184.09817,5
187.14797,6
189.16398,53
191.14331,5
197.12725,6
199.14732,5
200.12586,8
201.16369,71
203.17866,10
205.16104,10
210.11157,8
211.14628,18
212.12778,24
215.17976,44
217.15534,5
217.19617,6
219.17178,9
224.12883,21
227.17657,18
229.16119,7
229.19471,12
238.1426,47
239.18116,9
243.21425,9
252.15846,28
257.195,12
264.15676,16
278.17588,8
280.19291,12
292.19213,10
294.20409,9
304.18994,17
306.20406,11
309.26235,5
318.20862,9
321.25742,102
332.22369,16
339.26829,193
357.27526,7
414.30043,1000
414.40411,36
414.42955,9
432.31096,24

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 173
48.29058,9
55.01889,7
55.05473,80
57.07004,28
60.07925,46
67.05293,65
69.07002,72
71.08538,7
76.0395,1000
76.07247,20
76.10646,9
76.25605,6
76.43522,10
76.99217,8
77.03916,20
79.05339,110
81.07021,463
81.10394,13
81.17264,14
83.04924,18
83.08543,64
84.04672,35
85.06375,352
85.09971,20
85.11385,6
86.39451,5
91.05356,29
93.06946,282
93.10605,7
93.23639,16
95.08596,198
97.06625,64
97.09701,6
105.07116,108
107.08573,343
107.12722,7
107.15083,6
108.62337,5
109.10104,173
111.08167,37
117.06851,23
119.04603,16
119.08533,249
119.11483,6
121.06817,23
121.10225,330
121.16999,6
123.081,52
123.11537,44
123.19462,15
125.09517,20
128.06172,5
129.07178,28
130.04869,34
131.08505,101
133.10107,158
135.08223,34
135.11719,148
137.09618,77
137.13318,34
138.0907,68
142.07551,12
143.08533,48
144.09733,6
145.10298,125
147.11707,348
147.15948,7
147.29959,9
147.70313,6
149.09478,114
149.13253,285
149.17795,6
151.11338,24
152.10835,70
153.1274,14
155.08125,23
156.06496,42
157.10248,41
157.32444,5
158.08047,99
159.11639,196
159.17343,7
159.30272,5
161.13304,230
163.11215,72
163.1489,71
169.10045,47
171.11752,70
171.6486,5
172.12243,21
173.13199,61
173.36865,6
175.11257,65
175.1477,210
175.31845,8
177.12692,218
177.1686,10
179.14573,31
185.13412,55
185.81449,9
186.1103,23
186.13964,13
187.11052,44
187.14509,148
187.55154,5
188.38952,6
189.12675,31
189.16497,122
191.14179,50
197.12883,35
199.1469,52
200.14827,6
201.13333,22
201.16445,246
201.28202,6
203.14181,95
203.21191,7
211.14694,84
212.12465,22
213.08805,9
213.16415,183
215.1421,8
215.17983,271
215.55811,10
215.62145,5
216.18563,6
216.94499,8
217.15625,35
223.14044,6
224.12469,21
225.16533,46
227.17724,64
229.15528,17
229.19649,47
231.17555,25
238.13992,14
239.17986,50
239.61807,5
241.19633,42
243.17199,85
243.20641,64
245.19196,10
249.16815,18
250.17204,11
251.17808,41
253.19325,31
254.20308,152
255.21546,18
257.18965,35
260.15701,13
264.15749,23
265.14069,8
265.19885,35
267.21099,38
267.22913,17
270.25164,13
276.77396,9
279.205,24
295.23945,44
295.6021,6
297.259,90
304.18721,19
311.23192,19
311.27182,22
312.22403,18
321.08694,14
321.25593,146
321.29413,5
339.26849,101
339.52947,14
358.24131,7
368.28854,12
417.59686,7

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 105.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.04036,118
41.2884,8
43.01959,474
43.04371,7
57.03591,58
59.05136,100
61.03065,59
61.27725,8
69.03573,1000
69.08061,15
69.22828,16
69.27452,5
69.34972,7
69.61039,9
87.04801,148
87.07153,6
88.05262,30

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 105.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.02444,113
41.04036,298
43.01983,1000
43.04484,15
43.06152,10
43.55343,8
45.03501,158
45.05345,7
69.03658,714
69.06695,16
69.31789,15
69.34104,18
79.05746,13
82.98607,38

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 105.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
37.0088,94
39.02416,362
41.04065,567
43.0198,1000
51.02573,262
51.03904,48
69.03468,305

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
41.0405,11
43.01937,61
43.05555,118
43.10933,5
45.03559,125
53.0408,112
55.01989,76
57.03607,539
57.06545,13
57.08921,5
57.17515,10
57.27566,8
59.05089,10
59.21143,9
59.43624,8
61.03163,72
61.24282,8
69.03577,1000
69.06768,24
69.08954,8
69.69512,6
71.01486,205
71.05175,162
71.08515,5
73.03176,159
75.04639,6
87.04573,42
99.0469,378
99.09916,5
99.13686,6
117.05703,138
135.06276,38

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
41.04061,176
41.12067,9
43.01978,265
43.05564,58
43.08897,9
43.15998,8
45.03566,295
45.06112,6
53.03998,121
55.02026,69
57.03601,628
57.07477,12
57.08384,5
57.12585,10
57.25724,7
57.54684,15
61.03073,263
61.06173,5
61.25546,6
69.03606,1000
69.08035,24
69.13576,6
69.22535,8
69.25137,9
69.38734,7
69.593,5
71.01531,135
71.05041,77
71.25801,20
73.03193,31
93.03578,30
99.04748,104

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.04042,1000
41.06484,32
43.01946,360
43.18351,16
43.24199,24
43.44544,18
45.03545,786
45.05879,9
53.0393,40
55.01844,133
57.03663,104
61.02952,514
61.04459,25
61.06354,12
69.03549,907
80.06009,72
96.06117,190

Name: 1-METHYL-HYDANTOIN
Precursor_mz: 115.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
SMILES: CN1CC(=O)NC1=O
Formula: C4H6N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
44.05004,752
44.08525,14
44.1811,7
55.01779,13
87.05682,1000
87.09158,25
87.11418,16
87.30222,6
87.55239,6
88.03799,15
115.05188,491

Name: 1-METHYL-HYDANTOIN
Precursor_mz: 115.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
SMILES: CN1CC(=O)NC1=O
Formula: C4H6N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
44.01392,7
44.05024,1000
44.08562,10
44.33784,5
68.98122,17
87.05608,100
88.04069,78
115.05097,14

Name: 1-METHYL-HYDANTOIN
Precursor_mz: 115.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
SMILES: CN1CC(=O)NC1=O
Formula: C4H6N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.01406,334
44.05,1000
44.07593,27
44.08527,8
44.12912,19
44.28853,7
44.50595,10
55.936,34
73.92952,27

Name: VALPROIC ACID
Precursor_mz: 145.1223058
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
SMILES: CCCC(CCC)C(=O)O
Formula: C8H16O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
41.03656,46
43.01729,225
43.05433,797
43.07985,18
43.12546,7
43.1597,7
43.169,6
45.03325,190
45.05887,5
45.34388,7
47.01309,131
51.79391,5
55.01853,26
55.05433,272
55.08296,6
55.30755,5
57.03269,186
57.06943,122
58.94192,22
59.04944,123
59.36408,8
61.02765,29
67.05456,69
69.07008,307
71.00912,6
71.04924,1000
71.0835,39
71.09436,14
71.38709,8
72.04355,16
73.06465,48
81.06899,55
81.93524,26
83.08519,90
84.93711,21
84.96164,27
86.94782,26
87.07802,34
88.94188,7
88.95327,36
89.05999,254
89.09604,6
89.2009,12
100.966,8
101.09534,6
101.96369,20
103.07672,6
109.36692,8
113.06366,11
113.4229,8
117.07081,23
117.09079,411
117.2741,5
117.79018,5
127.11596,18
130.07665,11
133.84392,5
144.98072,9
145.04617,49
145.08439,16
145.12223,635

Name: VALPROIC ACID
Precursor_mz: 145.1223058
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
SMILES: CCCC(CCC)C(=O)O
Formula: C8H16O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
41.03857,362
43.01786,126
43.05398,1000
43.07985,18
43.0958,7
43.26681,6
43.30959,8
43.46431,6
45.03352,200
45.36026,7
47.01265,226
55.05461,345
55.36786,5
57.03247,24
57.07047,180
57.9344,17
58.942,6
59.04914,110
59.93032,6
69.06986,171
71.04994,167
71.08525,87
73.02902,8
73.06465,11
77.03841,25
79.05433,20
84.95797,13
85.0689,6
86.05916,10
86.93808,18
88.95183,7
89.04021,38
89.06022,164
91.05471,48
98.95132,16
103.05461,13
105.06789,29
117.05597,18
117.09023,24
126.04578,9

Name: VALPROIC ACID
Precursor_mz: 145.1223058
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
SMILES: CCCC(CCC)C(=O)O
Formula: C8H16O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
39.02266,137
39.04637,6
41.03851,1000
41.06282,15
43.0171,124
43.05355,595
43.07983,10
43.15288,11
43.17582,18
45.03298,186
47.01263,242
55.01784,121
55.05347,305
55.08777,10
56.96342,34
57.93456,141
58.53172,13
65.9388,48
67.05471,84
73.02886,103
73.04612,12
75.02079,37
78.04413,29
144.90585,65
144.93465,7

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 189.0522122
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
71.04873,938
189.05863,1000

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 189.0522122
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
108.95713,747
108.96891,198
111.08005,1000

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 189.0522122
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
66.14772,1000

Name: COTININE
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
SMILES: CN1C(CCC1=O)C2=CN=CC=C2
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
41.0524,6
42.04807,6
53.05355,6
70.08193,20
80.06767,1000
80.10189,42
98.07903,370
98.11706,12
98.13216,11
118.08606,18
120.10107,9
146.08078,134
148.09573,5
149.09166,27
159.11162,8

Name: COTININE
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
SMILES: CN1C(CCC1=O)C2=CN=CC=C2
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
41.05276,13
42.04825,8
68.06678,7
70.0825,30
80.06807,1000
98.07934,325
98.13143,14
118.08524,24
120.10065,17
146.08116,52
149.09222,11

Name: COTININE
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
SMILES: CN1C(CCC1=O)C2=CN=CC=C2
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.05283,27
42.0481,64
53.05426,133
68.06658,19
70.08228,85
78.05136,23
80.06794,1000
91.07223,15
92.06825,6
98.07905,81
117.07786,14
118.0857,8
120.09973,6

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
79.05436,5
107.01184,10
107.04848,7
122.03583,18
150.03054,39
165.05514,1000
183.06472,35

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
51.02209,7
75.02213,14
77.03801,82
79.05363,34
92.02541,20
94.04029,7
105.03417,6
107.01202,116
107.04901,38
109.06537,6
120.02073,9
122.03583,197
122.07794,8
122.09336,6
135.04403,29
150.03058,437
150.0774,19
150.09463,18
165.05459,1000

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
51.02226,85
53.0012,11
53.03868,11
55.01717,83
63.02231,23
64.03017,55
65.03828,8
66.04589,11
68.99584,6
75.02272,62
77.03779,161
77.07104,6
79.0174,90
79.05364,14
92.0254,100
94.03985,9
107.0124,1000
119.0128,7
122.03588,161
122.07823,6
150.0306,25

Name: SALBUTAMOL
Precursor_mz: 240.1594195
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
57.07013,49
65.03834,9
77.03847,14
79.055,6
91.05358,10
93.07032,7
103.05436,7
120.08136,9
121.06434,9
130.06505,11
131.05264,6
133.05397,13
148.0758,1000
148.13909,38
166.08651,601
166.13554,23
204.13882,13
222.14945,724
222.20601,28
222.22672,27
240.1595,251

Name: SALBUTAMOL
Precursor_mz: 240.1594195
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
57.06972,63
80.04826,8
91.05465,13
118.06609,10
120.07996,15
121.06453,52
130.06554,49
131.04907,10
133.05158,37
148.07586,1000
148.13907,39
166.08672,60
222.1488,10

Name: SALBUTAMOL
Precursor_mz: 240.1594195
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 77
41.03857,156
42.03275,8
43.04136,11
51.02416,40
53.03899,21
53.27986,8
54.0449,24
55.01785,333
55.05722,10
55.51194,10
56.96636,25
57.06984,669
57.09966,14
65.03816,78
68.04939,60
77.03863,855
77.07152,25
77.11117,6
77.18747,6
77.21197,6
77.33409,5
77.6092,5
78.03566,16
79.05423,502
79.10109,7
79.17218,5
79.24026,9
79.25878,5
80.05033,139
81.03242,95
91.05435,993
91.10469,20
91.2874,8
92.05037,52
93.07038,637
93.10734,12
93.16253,7
94.06442,96
102.53303,8
103.05477,505
103.09311,9
103.16374,7
104.04934,22
104.25724,5
105.05769,103
106.04333,9
106.06499,160
107.04879,35
117.05671,101
118.03945,13
118.0652,107
119.04973,24
119.07243,34
120.04495,20
120.08175,239
120.12315,6
120.37687,7
121.06516,1000
121.10668,18
121.23162,12
121.48071,6
128.04791,36
129.05595,22
130.06525,653
130.11805,7
130.22716,5
130.48501,6
131.04889,56
131.07369,76
132.04372,10
133.05256,482
133.09681,13
133.45861,7
135.06595,68
146.0595,42
147.06843,19
148.07553,290

Name: CHLOROQUINE
Precursor_mz: 320.1888015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
Formula: C18H26ClN3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
142.16274,54
247.10364,324
320.19401,1000

Name: CHLOROQUINE
Precursor_mz: 320.1888015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
Formula: C18H26ClN3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
69.07283,19
74.09931,15
84.0841,8
86.10002,35
98.09998,8
142.16265,371
164.03056,20
179.04165,24
191.04117,18
247.10443,1000
320.19279,152

Name: CHLOROQUINE
Precursor_mz: 320.1888015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
Formula: C18H26ClN3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
41.04072,235
41.06507,8
44.05052,7
46.06759,15
56.0521,7
58.0677,114
69.07272,358
69.10421,12
71.07477,6
72.08451,23
74.09927,146
84.08351,14
86.09948,1000
86.13554,42
86.14801,39
98.09997,146
99.10738,5
100.11548,11
112.11591,19
114.13052,7
129.06017,12
142.16243,333
142.22577,8
143.06278,8
144.07104,27
155.06374,21
156.07226,88
157.07654,7
163.02264,32
164.02947,76
177.03617,22
178.03604,24
179.04067,879
179.09202,38
191.04087,545
191.09373,22
192.04945,25
203.04083,13
204.05406,11
205.05637,188
217.0565,6
247.10326,468
247.18338,12

Name: BETA-GLUCOSE PENTAACETIC ACID
Precursor_mz: 413.1054295
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LPTITAGPBXDDGR-IBEHDNSVSA-N
SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Formula: C16H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
53.03611,5
83.00904,12
109.02633,67
169.04659,19
179.03189,13
191.02801,10
211.05634,16
233.03741,30
251.05007,49
293.06199,81
331.09619,6
353.08186,506
360.18545,7
390.67697,8
395.13227,6
395.16667,9
412.65113,5
413.05479,7
413.10391,1000

Name: BETA-GLUCOSE PENTAACETIC ACID
Precursor_mz: 413.1054295
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LPTITAGPBXDDGR-IBEHDNSVSA-N
SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Formula: C16H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 108
43.01626,28
43.05308,20
65.0365,23
72.08001,8
81.03094,64
82.18499,11
93.06984,22
97.02304,10
103.0373,22
109.02605,1000
109.06657,15
109.22688,5
109.29755,9
109.77958,7
114.08899,48
124.10832,28
127.03554,112
131.007,25
139.03561,84
141.05296,11
145.57367,7
147.07808,24
149.01484,24
151.13867,5
169.0469,234
171.00286,26
171.58262,7
172.9887,17
176.98676,24
179.03479,176
181.04408,13
181.08235,10
183.06343,24
185.01018,19
186.98496,19
189.0131,34
191.02886,98
191.2847,7
192.70918,5
193.0863,8
205.04978,69
205.39577,7
206.88747,8
207.04987,6
209.03756,47
211.05809,108
215.13819,15
219.00211,15
220.97384,7
231.08189,29
233.04074,165
233.0772,19
246.91049,14
247.09066,11
251.05096,895
251.1099,14
251.13367,5
251.18774,16
251.34552,7
251.68537,12
251.79372,23
252.03648,6
259.07813,25
265.23367,6
267.11687,5
285.84574,9
286.95716,9
289.94197,12
292.11946,248
292.24951,6
292.38017,7
292.60055,15
293.061,384
293.16109,36
293.33759,12
293.39119,5
293.85348,8
293.92706,15
296.11779,26
301.14399,23
305.16918,31
307.89709,30
316.93875,15
319.15271,20
325.16322,9
330.9695,7
331.04184,9
331.10507,9
331.70601,7
334.88421,11
348.9146,28
348.96124,6
352.94933,18
353.08178,920
353.15404,8
353.56087,12
353.76127,12
354.1727,11
360.03058,10
362.83883,8
366.162,13
376.6498,31
376.88532,27
394.91141,7
395.23823,14
395.26071,14
396.10379,33
413.10434,164

Name: BETA-GLUCOSE PENTAACETIC ACID
Precursor_mz: 413.1054295
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LPTITAGPBXDDGR-IBEHDNSVSA-N
SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Formula: C16H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 107
33.19992,14
49.31312,9
53.03948,19
53.98314,12
59.02543,7
59.04708,79
67.05724,16
81.03132,115
81.2345,7
82.06188,50
86.05717,129
86.09277,34
88.01865,13
88.07372,22
88.48489,13
88.97281,36
92.04585,31
93.06989,11
93.76195,5
95.01393,41
95.0887,16
96.08004,58
97.02644,316
97.06417,23
97.08488,30
98.09584,50
98.98388,39
99.03969,80
101.26812,7
103.01346,7
109.02603,1000
109.06307,22
109.20743,8
109.37219,14
109.73193,5
109.88518,11
111.03887,16
114.08914,490
114.12746,45
114.22108,7
117.06898,11
125.09405,47
127.03709,521
127.4362,16
128.10392,14
128.95942,30
129.06218,33
131.00691,23
134.09166,17
134.11474,43
142.15586,22
150.05775,34
153.08431,7
159.07977,32
164.09678,15
165.0882,42
165.10904,6
168.0908,41
169.04881,124
169.07164,38
169.35817,7
170.87788,20
177.03003,50
178.03816,85
179.03532,424
179.08682,10
179.35204,5
179.58449,15
179.75812,15
179.8873,7
180.12506,6
185.09877,17
186.56601,9
187.05867,72
191.04003,20
192.0522,32
205.01403,37
205.0501,616
205.10206,10
205.44558,11
205.61495,10
207.04905,68
207.23748,9
208.05018,23
218.89197,14
231.07007,17
233.07738,49
241.91818,6
242.89314,32
245.08471,9
251.12728,56
258.49294,8
262.87345,14
265.22652,29
273.02707,17
287.09844,22
291.81603,6
297.72697,11
298.85267,30
304.86386,6
314.96008,18
316.80283,31
322.88646,13
327.8679,22
331.01657,11
340.11923,12
382.25148,8

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
48.05246,5
76.04952,1000
76.08369,39
76.096,37
87.06624,34
115.06165,5

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
40.97776,14
47.02185,20
58.03758,10
68.99304,10
76.0497,1000
76.09638,26
76.10575,11
115.02978,6

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
42.04157,1000
42.06582,60
42.07596,40
43.02653,185

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
53.04056,522
167.03679,1000

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
64.99179,1000
65.00744,94
65.02497,44
152.06524,120

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
84.94146,1000

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
51.0213,23
79.01817,15
95.01297,10
97.0283,5
107.01074,11
109.02775,18
121.00016,6
123.00677,50
125.02256,22
127.03912,16
153.01865,1000
153.06548,14
153.17694,5
153.35355,9
153.69772,6
171.0286,132

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.96147,30
51.02209,65
55.01755,10
69.03323,56
79.01778,421
79.05167,8
81.03381,52
95.01286,17
97.02898,118
107.01316,101
109.02764,30
123.00704,24
123.4727,9
125.02343,240
135.0049,18
152.26682,10
153.01866,1000
153.08659,8
153.18584,7
153.34109,8
153.67623,5
171.02766,36

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.0228,31
50.01435,44
51.02248,1000
51.06136,11
53.00166,19
54.4915,10
55.01688,59
69.03319,36
79.01797,333
79.13827,6
79.41663,7
81.03288,11
88.95271,16
107.01153,71
153.01659,9

Name: MEMANTINE
Precursor_mz: 180.1746757
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C
Formula: C12H21N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
81.05818,10
91.0428,7
93.05793,16
105.05729,6
107.07319,137
121.08907,18
163.13696,1000
180.16172,733

Name: MEMANTINE
Precursor_mz: 180.1746757
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C
Formula: C12H21N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
55.04407,5
65.02787,5
69.05879,28
79.0428,12
81.05825,44
83.07315,7
91.04246,61
93.0576,92
95.07347,46
105.05774,16
107.07361,834
121.08845,66
135.10409,34
163.13627,1000
180.16056,23

Name: MEMANTINE
Precursor_mz: 180.1746757
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C
Formula: C12H21N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
39.01346,5
41.02894,57
51.01275,12
53.02846,12
55.04387,100
57.05902,8
65.02765,126
67.04349,55
69.05884,45
77.02704,146
79.04276,181
79.077,7
81.05851,78
91.04266,1000
92.04971,17
93.05786,126
95.0733,60
103.04226,10
105.05736,205
105.09699,8
105.11153,7
107.07329,661
119.07232,8
121.08906,28
135.10268,5
163.13435,16

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 225.1233663
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
56.04914,22
56.20252,6
74.05978,193
74.14363,6
79.05316,9
89.0367,6
93.06879,31
117.07122,21
128.96617,16
133.0621,12
145.06356,119
145.56677,6
147.04209,16
161.05721,18
162.0878,20
163.07498,14
163.50006,6
164.06879,27
173.05808,14
178.08581,136
180.10108,76
190.0855,271
196.95657,11
208.09654,228
208.23071,7
209.2062,7
225.12307,1000

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 225.1233663
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
56.04939,439
57.03277,9
74.05995,1000
74.0929,18
74.68889,6
74.78563,5
91.05294,43
106.06343,11
107.04841,117
107.08312,69
117.03313,23
117.06799,33
117.41316,6
121.06367,53
121.24705,7
121.60782,7
133.06471,193
133.61064,7
134.06005,55
135.02177,5
145.06453,777
145.11017,11
145.58356,6
146.33178,7
147.0463,23
147.0801,24
162.09203,74
162.65426,7
164.06873,145
164.20982,6
173.05829,103
173.77645,8
178.08606,209
190.08692,347
190.13966,5
190.18875,11
190.45507,19
208.09683,156
208.66717,6
225.12569,62

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 225.1233663
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
39.05493,12
44.01285,35
55.09312,8
56.0496,1000
56.09052,16
56.15825,32
65.03812,207
74.06098,202
77.03814,461
78.03225,146
79.05296,295
79.08057,5
80.05245,70
89.03828,968
89.2177,16
89.29594,32
90.9949,22
91.05424,685
91.08767,11
91.89542,7
93.06909,109
103.05487,221
105.06976,268
105.48114,26
106.06476,281
107.01028,48
107.04811,947
107.09702,12
107.19727,20
107.45652,13
111.06062,12
114.722,24
115.0538,316
115.07545,29
115.63899,15
116.04851,198
116.4925,14
116.58253,10
117.03576,85
117.07041,338
117.10474,5
118.04013,69
121.06326,129
122.05883,119
122.08613,14
122.26665,45
122.29001,6
131.0491,103
133.06417,375
133.36573,15
134.06086,14
145.06138,344
145.10598,7
147.04329,244

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
56.04963,8
121.0648,10
131.07334,10
137.05925,6
138.06748,22
147.06808,39
149.09499,5
162.06879,13
162.09168,103
163.07507,10
164.07,8
179.09444,90
194.1181,1000
195.10144,6
212.12798,8

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 62
42.03361,12
45.03275,7
55.01825,47
56.04984,125
77.03927,10
91.05447,23
93.06935,10
94.06518,8
103.05303,9
105.07027,13
107.04848,15
109.06505,21
115.05436,9
117.07253,13
118.06533,21
119.04959,11
119.07415,38
120.08114,6
121.06548,136
121.10149,6
122.0721,13
123.04461,84
124.05154,14
129.07094,5
130.06516,54
131.07354,170
132.04512,37
132.08137,18
133.06312,7
134.07425,7
134.09561,5
135.08048,73
136.07628,54
137.0604,67
138.06763,463
138.11201,12
144.05026,7
146.06274,40
147.04439,24
147.06774,588
147.11433,21
148.07629,43
149.09742,23
151.07322,9
153.09133,31
161.06044,15
161.08318,17
162.06787,230
162.09134,1000
162.13822,43
162.15868,39
163.07414,20
163.10001,49
164.07086,209
165.09022,23
177.09314,21
178.08387,6
179.09469,659
179.14503,22
180.079,7
194.11768,689
194.17126,25

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 124
39.02259,8
41.03886,54
42.0338,289
42.05764,5
43.01735,34
43.02688,7
43.04152,27
44.02043,10
45.03348,13
51.0232,19
53.03826,16
54.0087,14
55.0179,1000
55.04684,31
55.31285,6
56.04982,148
65.03853,228
66.04773,19
67.05472,271
67.08644,7
75.04442,6
77.03881,369
78.04721,68
79.05417,104
79.07053,6
80.02578,10
80.04784,16
80.06253,7
81.05802,34
81.0691,38
82.06533,6
83.01377,26
90.04704,30
91.05455,843
91.09122,27
91.10423,16
92.02719,8
92.06073,8
93.03433,32
93.05918,117
94.04106,43
94.06557,100
95.04928,180
96.08318,12
101.03803,18
102.04648,17
103.05443,198
104.05086,176
105.03356,43
105.07044,76
106.04063,39
107.04888,68
108.05651,31
108.08057,43
109.06527,94
110.0746,6
110.25572,5
114.04848,11
115.05478,116
116.0629,22
117.0327,7
117.05753,33
117.0682,33
117.81571,7
118.04213,23
118.06548,630
118.12273,12
118.13399,5
118.40604,5
119.0495,258
119.0737,346
119.11651,9
119.13283,6
120.05699,13
120.08037,56
121.04934,11
121.06463,230
122.07436,14
122.09468,11
123.04453,868
123.0863,25
123.11464,8
123.21227,7
123.57998,6
124.38581,8
127.05677,18
128.06085,17
130.04124,17
130.0655,275
130.10937,5
131.04972,95
131.07357,236
131.11317,7
132.04563,389
132.08662,10
133.02971,7
133.05203,28
133.06336,28
134.07264,16
134.09775,8
135.0446,10
135.08135,9
136.07635,250
137.05989,86
138.06782,157
144.07921,9
145.06123,6
146.03573,23
146.06077,177
146.38394,5
147.04423,293
147.0679,486
147.13329,7
148.0762,74
148.11005,6
149.04737,39
153.07832,12
161.06,187
162.06816,51
162.0922,336
162.13901,10
163.06108,18
164.07086,103
178.08668,22

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 253.0083719
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
119.01065,425
119.47914,9
120.9675,483
121.02284,6
121.0828,6
121.45473,10
155.03255,10
156.20725,14
162.97458,25
192.98827,47
216.98645,37
218.42759,9
234.99873,163
235.23967,10
235.31863,8
235.67128,15
235.69796,8
253.0102,1000

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 253.0083719
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
67.05586,162
119.01081,459
120.96714,1000
121.011,12
121.10596,32
121.17131,19
234.99926,44
253.00764,176

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
43.01676,9
55.01666,16
55.05492,57
69.0701,24
76.03987,139
83.08629,273
83.12021,8
87.08147,13
97.06649,6
109.06483,11
111.0805,138
122.09535,7
123.08033,11
129.09035,23
138.09292,16
139.07689,111
140.10782,47
150.09178,15
151.07537,24
157.06469,7
157.08727,1000
157.13442,34
157.16614,8
168.08492,7
168.10351,820
168.15309,25
168.79043,5
169.10681,6
186.11395,461
186.18502,9
196.09786,92
200.0379,14
214.08721,21
214.10895,852
214.16359,29
214.18597,23
232.11954,12

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
43.01721,7
45.03439,18
47.01203,10
55.01756,38
55.05505,318
55.08282,7
55.09391,7
61.02848,11
67.05531,28
69.07058,145
76.03989,68
81.07096,10
83.08636,1000
83.12139,34
83.13508,31
87.08159,12
93.07115,25
95.04841,9
95.08735,28
97.06405,6
97.0982,5
110.09667,5
111.08134,187
121.06489,13
123.08114,46
129.09182,20
138.09374,15
139.07592,103
140.10791,30
150.09277,19
151.07582,28
157.08719,427
157.13421,9
168.10385,59

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
39.02306,10
41.03847,75
43.01721,28
45.03367,55
53.03976,5
54.04166,6
55.01833,67
55.05471,1000
55.08354,40
57.06894,8
65.04023,6
67.05512,40
69.07045,322
69.102,9
71.05139,10
76.04038,19
77.03909,33
79.0557,30
81.07014,13
83.08575,251
87.08068,12
91.05538,34
95.04802,7
95.08552,16
97.06623,6

Name: BUPROPION
Precursor_mz: 240.1149679
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
Formula: C13H18ClNO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
57.06967,61
130.06438,8
131.07328,49
139.031,19
166.04174,214
166.09068,8
167.02568,83
184.05313,1000
240.11464,232

Name: BUPROPION
Precursor_mz: 240.1149679
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
Formula: C13H18ClNO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03849,20
57.06991,396
57.0992,15
57.11003,15
103.05433,26
130.0655,63
131.07315,889
132.0569,7
138.99426,7
139.03092,281
139.07614,10
151.01785,7
166.04195,1000
167.02578,393
167.07526,15
167.09373,14
184.05261,471
184.10421,21

Name: BUPROPION
Precursor_mz: 240.1149679
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
Formula: C13H18ClNO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
41.03853,53
55.01743,6
57.06966,261
57.09868,8
57.11004,8
77.03865,106
89.03794,10
103.05428,375
103.10683,11
104.06262,27
110.99907,32
130.06527,1000
131.04891,7
131.07302,859
132.0576,10
138.99496,23
139.03098,128
151.01833,52
166.04209,17

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
57.07034,7
67.05554,30
85.06547,24
110.03508,6
135.03122,19
152.0584,927
152.10533,40
254.12644,1000

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.03955,13
43.01924,42
55.05523,9
57.03491,9
57.07132,21
67.05577,67
85.06695,18
103.07739,7
110.03597,22
135.03191,67
152.05871,1000
254.12592,36

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
40.01935,6
41.03951,53
43.01881,60
43.02986,26
53.01299,12
55.03059,45
55.055,54
57.03526,12
57.07164,38
65.03966,9
67.05556,126
68.01297,10
85.06864,6
107.0374,30
109.05286,35
110.03633,299
110.09185,5
131.06164,5
134.04711,19
135.0317,1000
135.07568,34
152.05898,338
152.10548,9
153.04119,6

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
56.05136,10
72.0827,15
74.06234,22
98.09883,11
116.10972,21
145.06764,16
162.09397,5
178.08898,6
180.10432,6
190.08934,39
208.09967,12
225.12664,35
249.16223,5
267.17391,1000

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
43.05564,23
44.05096,10
56.05128,428
58.06709,54
60.08287,15
72.0827,514
74.06216,810
77.0405,6
84.08276,7
86.09862,6
89.04102,8
91.05674,16
93.07209,12
98.09887,317
107.05126,25
115.05681,9
116.1095,425
117.07226,13
119.05155,21
121.06717,42
122.06268,8
131.05187,6
133.06747,92
134.06279,13
145.06739,697
147.04642,26
147.08337,9
152.07329,18
161.06235,7
162.09418,115
163.07825,18
164.07354,113
173.06256,80
178.08929,217
180.10463,90
190.089,728
204.14114,13
207.11571,8
208.09991,244
225.12649,267
232.13585,8
249.16263,21
250.1467,16
267.17334,1000

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
41.04012,42
42.035,5
43.05577,132
44.01473,16
44.05093,17
51.0242,5
55.01951,9
56.05126,1000
57.03523,16
58.06711,85
63.02487,6
65.04057,12
72.08286,148
74.06219,439
77.04079,102
79.05647,78
84.08304,17
89.04091,149
91.05656,278
93.07208,97
94.06706,14
98.09879,36
100.11447,17
103.0566,28
105.03562,6
105.07221,106
106.06761,107
107.05159,234
115.05663,166
116.05217,54
116.10942,31
117.03606,38
117.07249,155
119.05185,102
119.0875,7
121.06734,91
122.06258,23
127.0569,33
131.05177,16
133.06747,366
134.06275,90
144.05951,14
144.08299,6
145.06741,788
147.04658,36
147.08296,5
162.09385,9
163.07736,5
164.07319,13
173.06277,5
178.08946,9

Name: BENZHEXOL
Precursor_mz: 324.2297826
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
324.23078,1000

Name: BENZHEXOL
Precursor_mz: 324.2297826
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
33.03956,7
34.92316,10
38.80953,6
45.6816,5
53.85742,9
57.01071,5
58.67551,6
61.68415,10
66.84135,10
80.47006,8
95.16886,11
107.81405,9
124.10987,55
129.02065,17
134.89584,7
141.41793,9
146.62545,6
158.07115,21
177.06775,6
183.12495,7
183.89444,83
191.37411,6
199.57913,5
211.08984,9
213.0887,7
224.1077,7
224.59702,7
225.38918,9
226.45463,15
237.68644,12
252.26022,13
260.47184,6
263.09172,5
271.97471,5
277.56745,15
299.00364,6
303.44223,8
324.23179,1000

Name: BENZHEXOL
Precursor_mz: 324.2297826
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 68
32.17644,313
32.99164,281
37.00045,344
42.59556,531
43.90033,187
44.11009,625
44.70983,156
50.64273,344
52.82195,157
53.39931,156
57.22605,781
59.94938,656
61.83653,250
63.06258,176
64.58798,219
64.92352,220
66.14432,187
73.18678,187
73.67809,437
79.61825,938
80.19288,219
84.27313,312
90.23806,408
90.64451,220
92.29617,219
95.49475,250
97.53268,187
102.04131,219
106.33985,225
106.59784,425
111.13696,187
123.63523,250
125.57849,344
140.06172,187
141.92665,187
145.24101,195
156.21556,157
162.8689,289
163.58821,195
164.59849,156
167.50444,189
167.86003,195
185.24705,344
188.55808,250
195.17344,352
208.71871,191
210.29294,531
219.21895,735
224.04008,156
224.29501,156
229.05037,156
232.2801,437
234.83437,187
238.40483,312
243.40971,406
248.76892,368
257.87066,219
260.99926,1000
266.61473,250
273.12775,188
276.68821,156
297.04808,187
310.18718,403
311.94381,167
312.02456,187
313.92406,500
322.54625,406
323.35803,187

Name: SERTRALINE
Precursor_mz: 306.0810809
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
SMILES: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Formula: C17H17Cl2N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
32.04851,7
91.05391,27
129.07097,66
158.97691,171
159.02515,6
196.99188,6
275.04074,1000
306.08245,25

Name: SERTRALINE
Precursor_mz: 306.0810809
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
SMILES: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Formula: C17H17Cl2N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
91.05432,73
115.05517,8
129.06993,213
129.11351,7
129.13033,7
158.9773,1000
196.99419,11
275.04042,246
275.1256,7

Name: SERTRALINE
Precursor_mz: 306.0810809
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
SMILES: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Formula: C17H17Cl2N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
89.03836,6
91.05414,29
98.9997,9
115.05435,9
123.0001,52
124.00876,13
125.01546,7
127.05489,10
128.06263,33
129.07026,136
132.961,8
158.9771,1000
162.02345,10
196.98892,5
203.08627,5
205.10194,11
225.04615,7

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
70.06516,28
79.05389,6
96.04347,9
106.06555,1000
114.00132,9
142.04927,5
160.04326,379
160.09143,13
164.05219,16
174.05545,271
174.10515,10
174.12486,9
187.05386,5
191.08154,26
192.04828,343
192.10082,12
200.10704,7
211.07188,45
215.05013,7
218.02753,14
261.10983,6
288.06998,5
289.10027,9
305.09672,28
333.09051,44
350.11723,348

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
43.05485,6
70.06524,77
74.00709,10
79.05461,19
91.0534,11
96.04516,19
106.06554,1000
114.00129,103
114.03736,29
114.05603,13
118.06541,17
119.04898,9
121.01031,12
128.07163,9
146.06092,25
160.0434,174
160.09183,6
164.05374,65
165.06627,29
174.05504,159
174.10649,6
192.04802,212
192.10064,7
193.0617,11
211.07265,30
215.04722,8
218.02718,18
259.09065,14
305.09684,10

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
41.03865,7
43.01706,7
43.05362,26
53.03932,7
68.01334,17
70.06516,82
74.00621,31
77.03922,7
79.05467,148
82.06465,9
86.0058,30
87.02705,11
91.05453,74
96.04427,16
103.05394,5
106.06539,1000
114.0016,105
114.03716,196
114.07808,7
114.09345,6
115.05471,8
117.0578,9
118.04132,10
118.06524,180
118.10626,6
119.04955,11
120.08072,7
121.01138,44
122.06039,15
128.0497,26
130.06542,26
131.05028,6
131.07398,11
135.02606,12
137.04219,14
137.0719,31
146.06008,36
147.02699,23
160.04366,30
162.03715,9
164.05301,20
165.06611,14
174.05579,12
192.047,8

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
99.96492,14
129.08565,94
166.94998,30
166.99176,90
185.03453,1000

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
81.95528,1000
81.97406,74
98.95824,430
132.07152,241
152.01505,462

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
60.9821,1000

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 119.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
41.03498,62
43.0141,10
43.04948,70
45.02967,283
45.055,6
55.05012,1000
55.07891,15
55.14872,13
57.02921,299
59.04254,34
73.06045,787
73.09316,17
73.25955,8
73.4173,12
80.30968,5
83.04489,137
91.04764,36
101.05545,148
101.52471,6
119.05302,8

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 119.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
41.03462,27
44.99223,17
45.02951,455
45.06666,6
45.14368,6
55.05007,1000
55.07888,27
55.39142,9
55.63477,12
57.0283,83
57.35276,9
58.02925,18
59.0445,28
59.92663,38
60.24404,6
62.97798,83
73.06088,100
74.93129,7
83.04471,11
92.04521,47

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 119.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.01786,69
43.0143,316
43.04935,171
43.55168,22
44.99205,13
45.02949,1000
45.05514,7
45.13901,10
45.33317,21
53.03523,122
53.07311,14
55.01445,129
55.04931,372
55.08149,7
59.04466,148

Name: PROPRANOLOL
Precursor_mz: 260.1645049
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Formula: C16H21NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
60.08244,6
72.08219,49
74.06215,58
86.09699,17
98.09778,17
116.10868,103
141.07279,16
155.08693,10
183.08204,75
200.10289,6
218.1194,14
242.15478,9
260.16578,1000

Name: PROPRANOLOL
Precursor_mz: 260.1645049
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Formula: C16H21NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 64
44.05111,218
56.05062,494
56.07905,9
56.191,15
56.33441,14
58.06654,334
58.14031,6
60.08259,174
72.04554,60
72.08243,523
72.26494,10
73.00718,12
74.06148,886
74.10864,7
74.30968,6
74.48394,6
77.03939,27
84.08483,72
86.09602,93
98.09796,493
98.13523,15
98.20769,10
100.11373,46
100.5458,7
115.86091,9
116.10865,1000
116.14976,13
116.17597,7
116.22841,6
116.25091,11
116.3269,14
116.35582,5
116.59207,11
117.06906,16
128.06456,66
128.08465,5
129.07302,65
140.92911,58
141.06961,84
141.39236,6
143.05495,40
145.06552,153
155.08801,435
156.0341,10
156.08223,6
157.06732,462
157.11277,7
157.76676,6
165.0699,58
168.05643,92
171.08311,21
183.08224,581
183.15623,7
183.34256,7
183.43667,12
183.60142,14
183.62967,18
200.11086,33
200.1256,15
201.08134,13
218.12086,147
219.28198,14
259.24619,7
260.16676,746

Name: PROPRANOLOL
Precursor_mz: 260.1645049
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Formula: C16H21NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
41.03949,145
43.04231,14
43.05476,33
44.05118,28
56.05079,1000
56.0791,30
56.09118,16
56.11227,15
56.44916,7
58.0666,410
58.10851,8
60.08286,42
72.08109,122
74.06168,211
74.48381,6
75.06797,19
77.04063,53
77.05797,5
84.08371,16
98.0973,15
100.11305,65
115.05659,10
115.48545,9
127.05547,194
128.06254,92
128.42281,10
129.07119,254
140.06287,33
141.07127,25
143.34304,6
145.06715,79
151.06714,6
153.07135,91
153.10554,5
154.07881,18
155.051,10
155.08592,81
157.06911,9
164.0653,12
165.07106,99
182.07003,23
183.08377,7

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
57.0714,37
74.09782,1000
91.05541,120
154.03127,12
155.01615,373
155.06336,14
172.04271,407
172.09254,17
172.11202,15
271.10903,252

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.03931,13
57.0711,157
65.03947,18
74.09779,826
91.05551,1000
106.06518,6
154.03086,7
155.01626,529
155.06346,20
172.04316,78

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03972,30
57.07119,103
65.03989,158
65.07052,5
74.09743,28
79.98156,7
91.05566,1000

Name: IMIPRAMINE
Precursor_mz: 281.2012248
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C19H24N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.06904,105
86.10028,1000
86.14916,42
208.11172,16
236.14601,13
281.20169,671

Name: IMIPRAMINE
Precursor_mz: 281.2012248
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C19H24N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
58.0689,371
58.09805,14
86.10045,1000
86.14904,45
193.09158,5
208.11459,51
236.14374,13
281.20069,7

Name: IMIPRAMINE
Precursor_mz: 281.2012248
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C19H24N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
42.03684,7
44.05239,8
58.06904,1000
58.09805,43
71.07599,11
86.10029,385
86.13597,13
86.14935,13
180.08421,6
192.08345,12
193.09131,92
207.10781,7
208.11527,39

Name: RANITIDINE
Precursor_mz: 315.1485376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
88.02346,16
98.0864,53
102.03817,6
124.07853,218
124.12099,6
125.00961,22
130.05895,35
138.09374,33
144.07989,79
153.03934,10
165.10447,10
170.06742,23
176.05177,455
176.10156,17
181.08188,11
191.1209,12
192.0506,6
215.12578,16
224.10137,95
270.09388,269
270.15339,8
315.15135,1000

Name: RANITIDINE
Precursor_mz: 315.1485376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
44.05059,8
56.0515,11
71.06241,7
81.03651,14
84.07144,7
85.04001,5
88.02407,25
95.05112,18
97.07814,24
98.08647,281
98.12496,7
98.13909,7
102.04015,102
110.0621,8
110.0991,24
114.08234,26
115.03669,7
117.04984,7
118.03473,10
124.0787,85
124.10187,9
125.00806,260
125.05124,7
129.05108,10
130.05868,463
130.10271,15
135.09499,9
136.07645,7
138.09461,47
140.03147,5
144.07866,67
145.04457,5
146.05272,8
147.02538,14
148.07807,11
149.07269,6
153.0395,36
164.09629,14
165.10495,59
167.06729,19
170.06697,55
176.05158,1000
176.1017,40
177.10519,18
178.11269,17
181.08137,50
191.12132,75
193.05909,50
196.04457,8
224.10023,101
270.09314,20
315.15441,9

Name: RANITIDINE
Precursor_mz: 315.1485376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 124
42.03481,16
43.0196,11
43.04346,7
44.05136,38
53.04061,15
55.04278,30
56.0514,39
57.04698,12
57.05949,27
58.0563,8
58.06719,21
58.99525,6
60.00493,34
60.99993,25
61.01287,85
67.05497,6
68.05117,17
69.04716,14
69.06028,18
71.06218,44
72.07044,20
73.07841,8
79.0576,16
80.05148,36
81.03601,451
82.06775,33
83.06191,49
84.07,52
85.07811,5
86.00783,8
87.01622,10
88.02337,22
91.05614,15
94.04218,25
94.0675,35
95.05054,71
95.07542,23
96.06122,11
96.07124,6
97.01303,32
97.02975,17
97.07861,327
97.13012,8
98.08638,229
98.12465,5
99.05796,6
101.03189,13
102.03978,1000
102.07881,35
103.04664,6
104.05475,6
105.07145,7
106.06992,11
107.05145,129
108.05927,15
108.08384,11
109.05381,13
109.0795,9
110.02061,8
110.06288,39
110.09921,95
111.0284,10
111.09437,9
112.06284,9
113.07168,8
114.04128,14
117.05182,44
118.067,9
119.06128,11
120.08389,9
121.07841,63
122.06182,12
123.09412,13
124.07921,58
125.00858,646
125.05084,19
125.06667,15
126.02615,8
127.02262,6
129.05058,18
130.05853,290
130.10233,7
130.11804,9
131.06864,6
132.04763,56
132.08266,6
133.0563,32
134.02007,15
134.06328,19
134.08564,18
135.09473,116
136.04307,11
136.0798,13
137.08365,6
137.10914,19
138.09235,6
140.05371,9
145.04693,10
145.07793,9
146.06291,5
147.07143,22
148.07853,128
148.1031,17
149.02945,14
149.07335,116
150.08534,6
151.0262,16
153.05113,21
159.04981,13
159.09216,11
162.07831,5
163.09017,25
163.12432,7
164.10724,9
165.10444,56
167.06597,33
176.04955,10
177.10553,34
178.035,69
181.08308,15
191.12133,21
192.05083,24
193.05785,6
209.07444,6

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
57.06887,94
67.0537,28
69.06947,170
69.10112,5
83.08489,97
120.0805,431
120.12229,16
120.15132,5
125.13214,533
125.1742,21
153.12712,19
166.08642,1000
272.20185,55
300.19679,38
318.20714,360

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03815,17
55.05363,7
57.06915,260
57.0984,8
57.10957,9
67.05404,19
69.06952,1000
83.08503,297
83.11965,9
103.05391,6
120.08046,655
120.12204,26
125.13217,321
125.17444,11
131.04665,5
149.05958,10
166.0862,288
166.15358,7

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
41.03799,108
43.05268,11
55.0537,155
57.06939,135
67.05507,6
69.0695,1000
79.05366,7
83.08496,181
103.05463,29
107.04845,8
120.08029,389
120.12162,13
120.15126,6
131.04828,7

Name: PAROXETINE
Precursor_mz: 330.1499977
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
Formula: C19H20FNO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
44.05253,11
70.07025,13
123.06344,8
192.12139,32
330.14926,1000

Name: PAROXETINE
Precursor_mz: 330.1499977
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
Formula: C19H20FNO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
42.03681,14
44.05291,386
44.07897,9
44.08829,7
44.15581,10
56.05311,25
68.05234,8
70.06911,327
70.1006,7
70.11414,6
96.08384,25
97.09042,32
109.05194,19
121.0481,7
123.04804,95
123.0609,55
133.04885,7
135.04438,15
135.06345,9
137.07531,28
147.06697,10
149.07896,10
150.09427,16
151.04206,96
151.09878,7
163.09406,49
164.08996,26
166.03755,14
175.03681,6
175.09843,7
176.09987,10
176.23919,7
178.08474,16
178.10605,85
182.06496,38
192.12039,490
192.19182,9
193.12836,22
208.11276,21
284.14582,9
285.09421,18
297.15007,14
302.14754,13
313.11866,52
313.20216,12
330.14897,1000

Name: PAROXETINE
Precursor_mz: 330.1499977
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
Formula: C19H20FNO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
41.04166,113
42.03653,12
43.05671,20
44.05296,272
44.07909,7
54.03712,6
56.05272,29
57.06021,22
58.06942,44
66.0498,15
68.05255,17
70.06855,1000
70.10011,28
70.12286,8
71.0754,42
77.04279,11
82.06814,6
91.05863,6
93.03647,13
93.45847,5
96.08625,5
103.05778,16
109.04764,49
115.05426,24
117.07512,10
120.0851,54
121.06769,8
123.04672,15
123.06438,83
124.05642,16
130.06781,7
135.06423,149
136.07559,15
137.02572,9
138.07737,7
147.06293,7
148.07247,38
149.07233,21
150.09417,9
151.04026,17
151.10164,9
151.31528,5
161.07885,36
163.09505,34
164.08901,21
165.14988,5
175.09353,14
178.10431,11
181.05665,11
182.0669,23
188.08589,11
192.12039,33
238.08929,7

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
58.06666,135
99.09372,12
100.1015,19
131.06603,37
147.06029,6
154.05853,12
155.06574,185
155.11309,7
187.03765,30
215.06925,95
232.09579,203
232.17405,7
243.08807,121
258.07514,102
271.10658,45
286.13028,110
296.10263,6
301.08088,8
314.11232,19
332.12781,1000

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
44.05066,9
56.05103,53
58.06736,1000
72.06954,10
99.09344,156
99.13235,6
99.14618,6
100.10142,217
100.13923,9
111.01521,5
112.02305,5
113.03073,7
131.06587,432
131.1255,19
138.04049,6
139.03437,10
141.04938,6
142.98918,9
147.06159,10
154.05792,146
154.10502,6
155.06613,530
156.07399,5
171.01881,10
172.02578,5
186.03086,6
187.03818,76
199.03848,17
215.06948,72
231.08798,9
232.0959,150
243.08806,168
243.14622,7
251.04543,6
258.07496,83
271.10637,223
271.16862,10
286.13024,90
314.11326,7
332.12259,112

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
42.03522,17
44.05082,38
55.0435,7
56.05106,378
57.0588,15
58.06785,1000
70.99663,9
72.06994,36
73.01187,8
85.07849,12
88.02308,15
90.03935,23
98.00807,44
98.08584,7
99.09311,21
100.02364,21
100.10136,40
110.0082,6
111.01534,99
112.02394,16
113.03092,97
131.06589,295
131.12554,12
138.03896,9
139.03436,89
142.98781,29
143.99776,5
154.0582,66
171.00735,9
171.01887,8

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
58.06666,135
99.09372,12
100.1015,19
131.06603,37
147.06029,6
154.05853,12
155.06574,185
155.11309,7
187.03765,30
215.06925,95
232.09579,203
232.17405,7
243.08807,121
258.07514,102
271.10658,45
286.13028,110
296.10263,6
301.08088,8
314.11232,19
332.12781,1000

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
44.05066,9
56.05103,53
58.06736,1000
72.06954,10
99.09344,156
99.13235,6
99.14618,6
100.10142,217
100.13923,9
111.01521,5
112.02305,5
113.03073,7
131.06587,432
131.1255,19
138.04049,6
139.03437,10
141.04938,6
142.98918,9
147.06159,10
154.05792,146
154.10502,6
155.06613,530
156.07399,5
171.01881,10
172.02578,5
186.03086,6
187.03818,76
199.03848,17
215.06948,72
231.08798,9
232.0959,150
243.08806,168
243.14622,7
251.04543,6
258.07496,83
271.10637,223
271.16862,10
286.13024,90
314.11326,7
332.12259,112

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
42.03522,17
44.05082,38
55.0435,7
56.05106,378
57.0588,15
58.06785,1000
70.99663,9
72.06994,36
73.01187,8
85.07849,12
88.02308,15
90.03935,23
98.00807,44
98.08584,7
99.09311,21
100.02364,21
100.10136,40
110.0082,6
111.01534,99
112.02394,16
113.03092,97
131.06589,295
131.12554,12
138.03896,9
139.03436,89
142.98781,29
143.99776,5
154.0582,66
171.00735,9
171.01887,8

Name: OMEPRAZOLE
Precursor_mz: 346.1219885
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
Formula: C17H19N3O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
136.07642,18
149.07112,114
150.09142,6
151.09954,255
151.14613,10
166.0867,13
168.10255,181
168.15148,7
168.17004,6
179.02782,32
180.04792,16
198.05941,1000
328.11444,10
346.12343,28

Name: OMEPRAZOLE
Precursor_mz: 346.1219885
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
Formula: C17H19N3O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
120.08203,7
121.08909,37
122.09752,9
134.04659,6
136.07607,313
136.1207,12
136.13678,10
149.07122,189
149.11888,7
149.13547,6
150.0922,81
151.09964,961
166.0872,28
168.10239,233
168.15173,9
168.17041,7
179.02731,119
180.04848,304
180.09982,12
181.05562,24
198.05894,1000
328.11336,20

Name: OMEPRAZOLE
Precursor_mz: 346.1219885
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
Formula: C17H19N3O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
79.05398,8
91.05484,5
93.06982,14
106.06487,16
108.08129,62
120.08105,80
121.08894,195
121.1312,7
121.14751,6
122.09669,81
134.04842,35
136.07621,1000
149.0715,85
150.09183,238
150.13838,10
151.09963,83
152.01702,45
165.025,57
166.03228,26
166.08732,5
168.10421,8
179.02791,44
180.04849,304
180.09976,13
181.0564,82
198.06008,26

Name: FENOFIBRIC ACID
Precursor_mz: 361.1201128
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
Formula: C20H21ClO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
87.0439,6
121.02872,17
138.99452,49
233.03719,1000
273.07019,7
319.07359,12
361.12085,811

Name: FENOFIBRIC ACID
Precursor_mz: 361.1201128
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
Formula: C20H21ClO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
87.04409,8
121.02865,170
121.08649,5
138.99478,410
233.03729,1000
361.1192,6

Name: FENOFIBRIC ACID
Precursor_mz: 361.1201128
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
Formula: C20H21ClO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
59.04883,14
65.03853,21
87.04441,7
93.03351,70
110.99974,206
111.0409,8
111.05557,8
121.02869,538
138.9951,1000
233.03713,17

Name: LANSOPRAZOLE
Precursor_mz: 370.0831584
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
119.06413,303
119.12041,10
136.07779,7
205.07343,91
220.06061,36
222.07584,7
234.02145,10
252.03187,1000
352.0693,8
370.08205,36

Name: LANSOPRAZOLE
Precursor_mz: 370.0831584
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
107.07702,25
119.06426,459
119.1062,19
136.07966,167
149.02017,15
185.06931,7
204.0658,40
205.07325,375
205.12706,14
220.06011,85
222.0755,29
234.02162,157
235.02831,12
252.03112,1000
352.07412,9

Name: LANSOPRAZOLE
Precursor_mz: 370.0831584
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
65.04215,7
66.05008,6
77.0421,7
78.03639,6
79.04735,7
79.05904,11
80.05467,9
81.06111,14
92.05355,20
106.069,52
107.07662,682
107.11556,25
107.14425,7
108.08477,34
109.01294,7
109.0556,26
118.0678,10
119.064,682
119.1063,26
122.0103,17
122.06443,58
134.00858,10
135.07072,8
136.05649,5
136.07933,1000
136.13991,37
137.0687,8
138.05687,7
149.01916,43
151.01231,153
152.01938,50
154.07212,6
183.09486,9
185.06719,26
190.04992,38
192.06467,5
204.06523,303
204.12016,6
205.07322,44
210.01945,6
220.06035,51
222.07467,7
234.02122,635
234.09996,18
235.02921,210
252.03046,50
252.05929,7

Name: TAMOXIFEN
Precursor_mz: 372.2321906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Formula: C26H29NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
45.05614,12
58.06434,19
70.06392,9
72.08022,1000
91.0531,7
129.06928,18
207.11611,16
249.12559,5
327.17328,22

Name: TAMOXIFEN
Precursor_mz: 372.2321906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Formula: C26H29NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
42.03303,14
44.04861,57
45.05626,79
46.06435,29
56.04836,9
57.05676,14
58.06432,148
58.09316,6
70.06403,60
72.08621,1000
73.08646,10
91.05335,76
105.0691,32
107.04782,16
119.0842,13
129.06886,174
129.11199,6
129.12868,7
147.07899,6
167.0836,16
178.07671,15
179.08388,11
193.0993,9
207.11541,79
208.08579,5
209.09516,37
219.11562,5
221.09485,12
231.11465,7
235.11141,6
236.11907,6
249.1259,35
271.11121,10
285.12701,7
298.13395,23
299.1424,13
300.15181,18
309.16297,5
327.17301,91
372.23849,989

Name: TAMOXIFEN
Precursor_mz: 372.2321906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Formula: C26H29NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 59
42.03265,123
44.04865,491
45.05638,358
46.06444,17
56.04868,45
57.05635,130
57.0857,6
58.06429,97
70.06418,373
70.10861,15
71.07207,6
72.08548,1000
91.05329,133
91.08992,5
103.05363,7
105.06879,37
107.04843,13
115.05356,7
117.0681,6
127.0537,8
128.06112,35
129.06886,192
129.11209,7
129.12893,8
165.06819,12
167.08538,10
171.08081,6
178.07642,65
179.08462,19
183.07973,10
191.08468,33
192.09273,11
193.10008,25
194.0717,11
203.08381,10
204.09209,6
205.10029,11
206.10791,11
207.07993,29
208.08671,7
209.09503,8
215.08487,6
221.09466,13
228.09157,6
229.10099,6
240.09191,8
241.0992,6
242.10739,9
243.11642,6
252.09387,6
253.10007,27
254.10902,18
255.1159,10
265.10015,9
267.11607,6
270.10219,6
271.11139,5
283.11092,13
285.12755,7

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
267.07634,6
294.09987,5
337.10652,100
383.15602,1000

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
258.12319,9
259.13107,53
266.069,8
267.0768,60
279.07711,7
280.08535,6
281.09218,25
282.10128,33
292.08457,5
294.10057,72
302.13638,7
311.12651,11
322.08302,7
337.10832,1000
339.15965,29
355.11846,16
383.15218,992

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 67
58.06117,12
80.04576,9
82.06097,19
93.05261,7
102.051,7
126.05078,10
130.06092,7
193.08466,10
214.03734,58
217.08377,8
218.09131,12
219.10001,5
220.09579,7
226.03808,6
228.05356,61
229.06149,56
230.09333,11
231.09968,47
232.10852,35
233.11513,17
243.10067,44
244.10811,45
245.11598,35
246.1234,64
247.13035,26
248.09104,15
251.04585,7
252.05324,71
253.06112,97
254.06863,8
256.1076,11
257.11544,17
258.12321,276
258.20465,9
259.13123,582
260.13798,8
264.05126,7
265.06091,11
266.06863,378
266.15377,15
267.07705,1000
268.08444,23
270.05083,27
277.06133,12
278.06908,52
279.07643,251
279.16053,8
280.08453,333
280.1713,13
281.09202,335
281.17887,14
282.09989,159
282.16348,6
282.18761,5
283.05967,19
292.08384,82
293.0946,6
294.10066,208
294.16496,8
302.13704,31
322.08294,43
335.08951,8
337.10639,205
337.17307,8
337.19974,7
339.15845,26
383.14913,7

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
89.02134,6
123.04309,26
141.05499,27
159.0642,19
212.08547,8
224.08722,121
254.13381,19
266.13367,707
266.19445,20
266.36611,5
279.13952,9
280.14894,43
352.13268,11
370.14162,61
376.1681,23
394.18029,238
412.1911,1000

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
81.03481,8
95.04734,9
115.03897,8
123.04377,34
141.05442,22
211.07377,9
212.08604,20
223.07762,12
224.08699,608
224.14312,19
238.10165,11
248.08713,8
253.13044,7
254.1351,12
264.11849,13
266.13319,1000
266.19384,36
279.13508,10
280.14772,44
290.13523,8
292.15083,7
306.16144,10
334.1205,11
350.18438,10
351.12442,7
352.13216,14
369.13461,12
370.14851,6
376.17084,23
394.181,55
412.18736,22

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
41.03851,10
43.01651,7
43.0525,7
55.01671,18
73.02772,5
81.03263,16
83.04628,6
95.04846,24
97.02874,5
123.04358,12
177.06938,19
196.06712,40
197.07571,182
204.08129,61
211.07744,13
212.08531,16
222.07054,34
223.07862,117
224.0866,1000
224.14336,39
225.08997,8
236.08626,10
238.10196,47
249.09074,7
264.12111,7
266.13289,60
274.10418,10
288.11772,6

Name: DILTIAZEM
Precursor_mz: 415.1686043
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
Formula: C22H26N2O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
72.07842,9
150.0316,5
178.02567,256
178.07634,10
223.0828,6
310.07944,13
312.09394,19
370.09726,99
415.15645,1000

Name: DILTIAZEM
Precursor_mz: 415.1686043
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
Formula: C22H26N2O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
58.06307,9
72.07815,52
121.06064,10
137.05527,40
150.03242,22
178.02725,1000
191.03284,17
223.0828,26
310.0785,73
312.09436,47
355.1335,7
370.09773,63
415.15405,182

Name: DILTIAZEM
Precursor_mz: 415.1686043
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
Formula: C22H26N2O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
58.0632,16
65.03611,6
72.07798,96
109.00677,90
109.06082,9
118.06065,10
121.06088,21
137.05514,65
150.03224,567
174.03047,8
178.02664,1000
191.03346,26
192.04156,8
310.07828,20
328.0877,6

Name: VARDENAFIL
Precursor_mz: 489.2278505
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
151.08777,12
489.23307,1000

Name: VARDENAFIL
Precursor_mz: 489.2278505
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
151.08704,43
299.11282,7
312.15893,12
489.23244,1000

Name: VARDENAFIL
Precursor_mz: 489.2278505
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
57.05726,5
58.06521,23
70.06453,24
72.08082,53
82.06533,6
84.0807,11
98.08352,13
99.09104,16
111.09179,19
112.09965,6
113.10701,81
115.12253,11
123.09159,8
149.07111,15
151.08708,1000
256.09438,6
283.11896,20
284.12651,57
285.13435,11
296.12589,15
297.13413,20
299.11384,164
299.17793,6
299.20458,5
301.12932,9
311.14895,6
312.15807,438
312.24795,18
313.16571,18
324.13478,6
329.16091,17
339.14904,9
349.09458,5
376.10702,81
377.12769,46
461.19353,5
489.22741,332

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
30.02841,48
41.03397,378
41.06939,8
41.20765,12
43.0502,22
43.1483,16
56.00771,50
57.02805,56
58.05995,347
58.08906,9
58.31972,5
58.42323,8
68.04327,5
69.02813,719
69.06097,13
69.59982,5
69.65527,6
73.03514,171
84.0393,1000
84.07355,28
84.44323,8
85.08947,7
86.05512,701
86.09197,16
86.10502,9
86.19248,5
86.82592,10
88.02808,6
100.80398,19
101.06622,37
112.03461,303
112.07581,11
112.16636,12
112.21834,6
112.47366,5
129.06018,834

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
41.03403,1000
41.05833,27
41.2128,11
41.30138,22
41.32371,13
41.76234,7
44.00942,13
56.00833,537
56.04475,67
57.02746,67
58.06051,747
58.08818,22
58.09977,15
58.1076,5
69.02826,678
69.06164,11
69.11942,9
69.23503,19
73.0359,47
84.03923,430
84.07621,10
84.66038,8
86.05453,312
86.30218,8
101.06581,18
112.03543,89
129.05927,24

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
39.01764,93
40.98806,28
41.03392,1000
41.05832,44
43.01386,10
43.03701,140
44.00821,462
56.00813,603
56.03646,16
56.41688,6
58.06063,281
58.09419,7
59.04367,85
85.03148,83
119.41238,40

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
57.04789,8
82.04287,8
84.9636,6
95.06433,389
95.10123,11
99.07021,43
103.03601,14
117.05213,579
128.03203,8
159.07392,1000
172.09438,44
207.00026,10
211.10532,70
222.0874,6
234.99631,7
253.12719,652

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
44.05251,5
54.0369,16
57.04803,43
61.01418,16
78.04058,7
82.04317,24
84.96375,11
95.06426,1000
99.07052,158
103.03668,23
117.05216,431
128.03168,11
159.07417,470

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.04131,35
42.03624,34
44.05233,58
54.03702,130
57.04802,103
61.01384,89
68.02778,17
68.05282,13
82.04357,99
95.0642,1000
99.0702,81
103.0349,8
117.05231,136

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
57.04789,8
82.04287,8
84.9636,6
95.06433,389
95.10123,11
99.07021,43
103.03601,14
117.05213,579
128.03203,8
159.07392,1000
172.09438,44
207.00026,10
211.10532,70
222.0874,6
234.99631,7
253.12719,652

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
44.05251,5
54.0369,16
57.04803,43
61.01418,16
78.04058,7
82.04317,24
84.96375,11
95.06426,1000
99.07052,158
103.03668,23
117.05216,431
128.03168,11
159.07417,470

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
41.04131,35
42.03624,34
44.05233,58
54.03702,130
57.04802,103
61.01384,89
68.02778,17
68.05282,13
82.04357,99
95.0642,1000
99.0702,81
103.0349,8
117.05231,136

Name: CHLORPROPAMIDE
Precursor_mz: 277.040817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.05424,26
60.08137,1000
60.11112,46
74.0154,6
75.02557,11
86.05988,6
111.00061,146
174.96282,782
175.01304,31
191.98951,990
217.96925,7
277.04309,429

Name: CHLORPROPAMIDE
Precursor_mz: 277.040817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
41.03875,6
43.05442,37
60.08128,476
60.11099,19
75.02355,21
111.00039,819
111.04113,35
111.05597,32
139.00648,13
174.96278,1000
191.98977,117

Name: CHLORPROPAMIDE
Precursor_mz: 277.040817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
43.05417,44
60.08143,42
75.02355,109
79.98005,7
84.98398,10
111.0006,1000

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.06484,102
86.09641,559
239.0764,9
246.01367,12
274.04535,14
319.10779,1000

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
58.06516,753
86.09775,1000
86.14387,28
214.04172,7
233.00596,8
239.07626,57
241.06503,5
246.01361,104
274.04526,36
319.10304,251

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
43.04118,6
44.04887,9
58.06611,1000
71.07287,12
86.09642,592
198.03704,11
206.09579,10
210.03683,6
211.04508,46
213.03397,15
214.0416,132
224.05268,6
233.00566,19
238.06819,10
239.07636,31
246.01389,47

Name: SULPIRIDE
Precursor_mz: 342.1482032
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
56.05169,8
58.0674,93
84.08325,39
98.09912,59
112.11486,1000
214.02002,130
285.09338,9
297.09401,8

Name: SULPIRIDE
Precursor_mz: 342.1482032
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
58.06725,140
84.0834,20
98.09916,62
112.11564,872
214.01995,146
285.09362,10
297.09354,8
342.15612,1000

Name: SULPIRIDE
Precursor_mz: 342.1482032
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
41.04039,5
42.03541,11
44.05121,7
55.05653,37
56.05165,70
58.06734,450
67.05672,25
69.07232,15
70.06737,14
75.0255,14
77.04099,8
82.06755,11
84.08343,450
98.09906,238
107.03926,6
107.05107,5
108.04729,13
109.03112,9
110.09925,27
112.11565,1000
133.03138,11
134.03933,16
138.98769,9
156.01468,25
198.99985,5
214.02058,812

Name: NIFEDIPINE
Precursor_mz: 347.1237623
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Formula: C17H18N2O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 78
42.03505,7
59.01668,9
102.05895,25
122.02825,11
154.05464,39
154.06803,77
168.08566,25
178.07281,20
182.08217,26
183.09692,27
186.05504,19
195.09637,339
195.34996,8
195.65504,6
196.04084,20
196.10289,55
197.10609,32
198.45483,10
209.07453,105
210.11831,14
210.34647,9
211.09023,228
212.09577,85
212.38737,6
214.05283,41
218.08135,6
222.05613,24
223.08787,29
224.09522,9
226.09287,40
228.09935,34
239.08655,624
239.14664,10
239.17295,5
239.294,9
240.10631,26
241.10111,370
241.74133,10
241.8313,5
243.11449,7
246.07988,239
246.12524,7
253.10215,174
254.1089,757
254.1928,10
254.3572,10
254.83608,7
254.91338,6
255.03212,14
255.08216,73
256.08923,33
257.08812,8
260.09928,6
268.10079,27
270.70712,13
271.05594,19
271.11233,612
271.17165,11
271.4055,15
271.42786,5
271.54313,5
271.71215,9
271.97771,17
284.09411,12
285.09065,36
312.11237,13
315.1027,1000
315.16715,17
315.19426,12
315.33351,7
315.41856,6
315.48215,8
315.96128,14
316.07921,16
329.11212,61
329.14764,5
330.11902,9
347.1329,19

Name: NIFEDIPINE
Precursor_mz: 347.1237623
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Formula: C17H18N2O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 86
42.03554,37
42.04857,6
59.01482,55
86.09958,22
114.13197,20
119.06348,30
122.0257,96
132.04716,12
142.06726,22
151.05939,33
154.0504,36
154.06808,48
156.0843,35
167.07544,20
168.08429,86
169.05414,35
169.07878,69
170.06277,61
170.82932,9
178.07368,49
179.06536,23
180.07247,54
181.07681,55
182.08672,45
183.0966,79
185.07369,61
193.07712,29
194.06036,6
194.08739,88
195.0585,35
195.09493,318
195.13836,7
195.16931,5
195.84939,5
196.0672,25
196.10478,145
196.48251,8
197.11657,37
209.07424,159
209.33977,10
210.07991,9
210.09464,18
211.06884,16
211.09074,252
211.26912,5
211.61605,5
212.09901,85
214.05335,87
214.23659,7
214.5147,9
222.05648,44
222.08434,102
223.09018,148
224.038,25
226.08843,143
227.08541,16
228.09312,18
237.06862,23
238.0754,46
239.08556,389
241.10046,129
241.23837,8
243.11574,27
246.01994,8
253.10066,260
253.25213,6
253.36826,5
254.10998,1000
254.16896,28
254.29281,19
254.44827,9
254.63233,8
254.6697,5
254.73065,6
254.83785,6
254.86546,6
255.08249,37
255.44105,7
255.67991,8
256.0909,94
257.07124,27
257.17669,11
270.08033,70
270.09884,41
271.11211,29
284.09256,9

Name: NIFEDIPINE
Precursor_mz: 347.1237623
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Formula: C17H18N2O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 159
42.03647,64
47.43838,5
51.02511,151
53.04138,72
59.01444,95
66.03905,38
68.05363,35
86.09815,62
89.04021,76
94.03269,145
97.0561,25
102.05986,68
104.05181,42
104.07255,6
115.05742,325
115.19565,8
115.92318,16
117.05577,10
120.81126,7
122.02876,105
122.04792,15
122.09738,5
122.14757,5
125.04326,20
127.04284,84
127.05712,291
127.10097,9
128.05935,17
129.07257,72
130.07083,34
130.97684,13
135.03319,63
139.05874,22
140.05264,66
140.20674,10
140.26232,10
141.06167,87
141.07444,136
142.06886,177
143.07681,99
143.22849,30
143.46556,12
144.04675,77
151.05502,21
152.05675,150
153.06052,195
154.03334,76
154.06778,100
155.07468,95
156.06266,35
156.08161,102
160.03795,32
162.06768,10
164.07869,54
166.06711,20
167.07697,211
168.04804,46
168.0843,523
168.13161,9
169.0563,180
169.09026,67
169.85422,25
170.06195,302
170.08979,34
171.02921,32
178.06849,49
179.06622,91
179.26503,7
179.30657,26
180.07023,88
180.08652,106
180.38766,12
181.05425,32
181.07984,274
181.13045,5
181.35032,15
182.0481,58
182.6583,19
183.03463,86
183.09607,125
183.47624,9
183.82443,35
184.07909,70
186.05507,17
192.07174,102
193.08195,478
193.13475,10
193.30005,7
194.04462,11
194.08864,877
194.14155,16
194.44669,23
194.94365,6
195.04411,25
195.06242,32
195.09613,1000
195.13902,26
195.20774,8
195.34886,8
195.37324,35
195.43152,21
195.48497,7
195.84259,14
196.10278,268
196.2874,15
197.06711,36
197.23409,53
198.09486,121
198.16071,6
199.0868,82
199.16034,8
206.09023,39
208.07978,23
208.23323,10
209.07584,91
209.11453,109
210.09517,83
211.06519,72
211.08812,223
211.26719,7
213.07121,58
221.07478,119
221.10393,10
222.08192,122
222.97374,53
223.09167,766
223.14164,15
223.17419,10
223.18586,23
223.9444,20
224.67862,16
226.09128,237
226.14934,8
226.40544,16
226.60418,19
228.09212,23
234.06068,12
236.07241,44
236.09045,16
238.45085,15
239.08449,516
239.14352,10
239.66502,10
240.09018,32
252.07016,17
253.10086,469
253.16347,12
253.51762,14
254.08234,95
254.11052,323
254.19304,7
254.27669,17
268.10737,98
270.07884,62
271.10869,53
282.09986,24
284.09604,39
284.40212,6
299.33109,6

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 153
57.04082,34
93.07611,13
95.05392,5
95.09386,71
99.05337,22
101.06489,14
107.0937,6
109.0699,27
109.20024,9
111.12469,20
113.06771,31
115.08272,39
121.07347,12
123.08712,13
125.06767,9
127.08311,21
131.20381,6
133.10918,6
135.0893,98
137.10387,47
138.47391,5
145.10936,10
147.08612,101
149.1035,32
151.11908,16
153.09711,57
155.07956,12
159.0892,31
160.09339,10
161.1051,89
163.08265,18
163.11595,16
165.10097,6
167.11309,39
169.06975,16
169.09418,19
171.08946,62
171.10715,29
171.12632,16
173.10314,18
177.10047,43
179.11234,20
183.08655,12
185.10504,74
187.12378,11
188.11775,7
189.09958,6
195.10781,32
197.10576,11
203.05249,130
203.11922,12
204.05516,130
204.18787,7
204.67074,6
204.84489,16
205.05898,78
205.37128,6
205.63032,6
206.12796,7
211.11999,30
211.38006,6
213.10312,36
213.13424,28
215.15414,15
217.13,13
221.09966,28
221.2322,6
223.11724,30
225.13645,57
227.11607,13
227.15349,22
229.1059,8
229.34307,9
233.10574,6
235.11901,42
237.13577,304
239.11422,24
239.15074,56
240.16461,8
241.13025,77
241.16375,7
243.10857,19
247.15512,18
249.1335,44
253.13113,63
253.16861,18
255.14756,43
255.93951,8
257.14076,29
261.13314,55
262.14178,8
263.14935,66
265.1657,6
267.10996,9
267.14724,74
267.17965,53
271.12309,9
273.16929,5
275.15071,100
275.3156,6
277.16658,125
278.17503,41
279.18262,188
281.19943,77
281.61828,7
286.14017,21
289.16172,15
291.18252,145
291.60054,6
293.15944,25
293.19776,12
295.17786,83
297.16967,13
297.1904,76
301.16764,138
301.20359,11
306.16693,16
307.17767,92
309.19306,217
310.1988,5
310.24167,7
311.17195,15
313.14864,12
319.17831,347
319.2461,7
319.27258,12
321.17476,10
325.18682,154
327.20504,76
329.19929,11
333.19805,6
337.18781,463
337.30101,6
337.61276,6
337.64419,7
337.84429,9
345.21793,15
355.15643,10
355.19857,1000
355.26981,27
355.29661,16
355.37501,8
355.44438,6
355.57409,5
355.70814,8
356.04887,6
357.19123,18
363.21862,8
373.20928,972
373.2787,21
375.20528,12
393.17337,144
393.21141,215

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 282
41.15539,22
43.02288,86
43.06019,58
55.06582,5
57.04037,46
57.07721,32
69.03882,41
69.07678,53
69.53898,5
71.05653,24
73.07254,82
77.04472,12
77.20888,11
79.0617,58
81.04138,7
89.06588,61
91.0621,18
93.07683,115
93.37321,16
93.49525,8
95.05581,29
95.09341,206
97.07309,24
99.08849,7
104.06965,35
105.07334,31
107.09311,128
109.10926,83
109.17835,6
111.08904,49
115.04614,32
115.08633,44
115.28585,9
119.09343,128
121.07246,173
121.10841,101
121.12908,7
121.4308,12
121.61081,5
123.08875,65
125.06784,41
125.09946,11
128.52708,10
129.50983,17
131.09328,137
133.07304,253
133.10947,44
135.08763,231
137.10323,160
137.19706,6
137.26623,12
137.59276,8
139.08737,14
139.11948,27
141.09498,20
144.06499,22
145.07193,68
145.10859,51
147.0886,1000
147.12527,47
147.15568,7
147.29091,8
147.40464,5
148.0816,12
149.08719,13
149.1048,163
151.08173,51
151.11638,21
151.23852,13
151.28155,7
153.09966,98
157.10927,60
157.14939,5
159.08824,257
159.12547,20
159.15546,13
161.06882,64
161.10625,241
161.15098,9
163.08317,42
165.09773,81
165.16811,7
165.33602,19
167.08885,35
167.11591,46
167.14331,5
168.0929,68
169.07015,23
169.11188,7
171.08821,412
171.16067,6
171.29261,8
171.81095,10
173.10461,358
173.14155,48
173.17594,8
175.08,40
175.38233,7
177.09685,196
178.08935,30
179.0934,29
181.06997,42
181.10078,37
183.09011,110
183.12468,12
183.87139,6
185.10347,228
185.13955,11
185.50051,6
185.74671,7
187.08291,118
187.11691,95
187.39358,6
187.90288,6
189.09605,78
189.12172,16
191.11371,14
193.10637,9
194.11703,40
195.08982,61
195.1066,154
195.12372,64
196.13148,52
197.1064,122
197.13625,7
199.11912,110
202.05891,130
203.05167,259
203.16946,16
203.29016,5
203.43386,15
203.6371,11
204.05614,311
204.10843,5
204.48085,12
205.0595,237
205.32941,6
205.70062,10
207.11918,22
209.06819,26
209.10366,46
209.11942,16
209.14071,63
210.38098,10
211.07872,10
211.11876,153
211.31944,7
212.11618,34
213.09809,34
213.13666,54
215.11478,73
215.14696,32
216.10207,11
217.10866,14
219.12865,32
221.10769,42
221.13965,38
222.1121,89
222.28777,8
223.12051,114
223.17453,7
224.12547,26
225.10146,33
225.13499,238
225.48522,6
225.87672,10
227.11237,40
227.15195,94
228.1193,48
229.13127,20
233.10217,33
235.11905,246
235.15744,20
236.12643,22
237.13504,712
237.54912,10
237.79029,13
237.892,7
237.93504,13
239.11174,27
239.15233,263
240.1267,13
241.0977,38
241.13223,114
241.61509,16
241.6853,10
243.11432,24
245.10174,60
246.1083,44
246.15057,32
247.11732,29
248.11695,36
249.13463,136
249.1687,53
250.10541,71
250.13116,10
251.12072,33
251.14641,40
252.15605,26
253.12844,129
253.16486,50
255.11842,22
255.14566,143
255.18373,40
256.14558,8
257.13659,7
260.12659,27
261.13546,106
261.47306,8
261.70298,7
261.82104,6
262.15166,18
263.15489,271
263.21724,8
263.90545,10
264.12035,39
265.16382,102
266.17578,17
267.14668,72
267.17962,152
271.11861,24
272.12698,21
273.13296,24
273.15772,27
275.15136,77
276.1579,50
277.12894,36
277.16716,378
277.5745,11
278.17012,85
279.14519,86
279.18211,471
279.22726,9
279.59856,7
279.62787,7
281.15917,99
281.1992,58
282.30667,29
283.18317,6
283.51435,14
285.15966,29
286.14459,46
287.33228,6
288.15839,8
289.12576,13
289.16979,86
289.54525,12
289.74631,8
290.08363,8
290.39144,9
291.18194,484
291.56494,8
292.43528,13
295.13586,31
295.17709,72
295.54762,6
297.16683,38
297.19068,173
297.33052,6
299.19063,29
301.16778,244
304.3761,13
306.16776,23
307.17757,147
309.19317,255
309.47097,14
311.16648,12
315.70637,12
319.17917,412
319.59548,6
325.18687,87
327.19998,15
329.19556,29
337.18761,277
337.28898,12
337.35282,7
355.19701,335
355.59162,9
355.7213,20
373.21248,46
375.74232,16
393.20943,27

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 302
41.04375,40
43.02359,343
43.04899,8
43.05923,61
51.02935,24
53.04315,30
55.02441,17
55.06043,148
55.2911,8
57.03925,95
57.07727,105
59.05545,40
67.06104,297
67.08363,10
67.20775,6
69.07639,210
69.2582,7
71.05509,225
71.07146,16
71.08609,6
71.10072,5
77.04569,69
79.06145,105
81.07591,101
81.24972,7
81.29228,7
81.30795,10
83.02023,18
83.05615,92
83.09124,39
85.07101,114
91.06183,398
91.11368,6
93.07683,321
93.12939,8
95.05449,137
95.09213,292
95.13185,6
95.32513,12
96.20928,7
97.07126,20
98.05884,24
98.13998,6
99.04938,30
101.07141,65
103.06274,21
105.07845,163
105.09999,11
105.1178,9
107.05813,83
107.09415,467
107.12561,6
107.32401,8
109.07002,15
109.10857,170
111.08674,106
111.62995,7
115.06134,24
116.14118,13
116.77812,11
117.07802,152
118.21671,19
119.05734,14
119.09253,498
119.13389,9
119.48208,5
121.07251,597
121.10736,192
121.12938,16
121.64545,12
121.77328,5
121.81016,13
122.10563,17
123.08744,34
123.95559,6
125.06824,21
127.05015,18
127.06385,28
128.07058,57
129.07945,111
130.08431,44
131.09345,242
132.06497,22
133.07138,101
133.11226,126
133.51438,9
135.08832,142
135.11718,5
137.10396,173
137.40516,18
141.07794,52
142.08351,57
143.09277,334
143.14117,10
143.15763,5
143.64859,26
143.66547,14
145.0728,168
145.1073,70
145.69248,7
147.08829,1000
147.13421,33
147.28252,6
147.30324,9
148.07768,15
149.10465,119
151.08317,26
153.36113,6
155.09461,98
155.8711,14
157.07017,47
157.10797,118
158.08089,175
159.08877,374
159.13325,6
159.18131,7
159.38751,7
160.09754,23
161.06301,15
161.10603,67
161.14256,16
163.70219,6
165.07808,124
165.11642,6
166.08507,365
166.35486,6
166.37792,18
167.08954,224
167.31633,6
168.09528,91
168.12027,7
169.0708,40
169.11132,89
170.07985,27
170.19385,9
170.27545,14
171.08904,545
171.12848,65
171.30171,10
172.1006,22
172.83444,11
173.10383,309
173.13936,8
173.20381,6
173.88541,11
175.0742,13
178.08229,9
179.09289,14
181.07414,32
181.11053,184
181.91401,13
182.08124,54
182.99205,13
183.12362,33
184.23437,14
185.10374,145
186.11112,94
187.08467,101
187.11848,29
187.4459,12
189.07903,55
189.1043,73
190.08642,44
191.09178,19
192.06963,37
192.10084,152
192.76363,7
193.10846,83
193.14011,7
194.0829,14
194.11772,65
195.08755,72
195.12505,99
196.09821,93
197.00863,15
197.1047,67
198.11213,94
198.17655,10
198.78721,6
199.1209,31
202.06078,19
203.05211,110
203.0962,49
203.11662,51
204.05521,179
204.10097,87
204.48587,7
204.71451,8
204.74931,14
205.05923,218
205.10967,43
205.15765,23
205.73993,15
206.11973,57
207.09001,76
207.12283,25
208.0939,159
209.10458,165
209.65909,9
209.84709,6
210.1115,82
210.7541,9
211.11898,192
211.29797,11
213.13701,33
213.16712,6
213.41069,5
214.09136,9
215.33886,7
216.10385,39
218.11648,19
219.08264,30
219.12093,43
219.6999,13
220.14304,20
221.10704,197
221.14561,32
222.11439,239
223.11997,107
223.39736,5
223.62145,8
223.66458,7
224.01618,5
224.08907,9
224.1274,33
225.10116,81
225.14241,46
226.14003,83
227.0941,49
227.15256,39
227.87248,7
228.097,37
230.11592,37
230.64838,28
231.09326,34
231.12412,39
231.49902,11
233.10423,103
234.10786,13
234.32546,7
235.12069,99
235.74245,9
236.13046,41
237.13724,209
238.107,82
239.11014,54
239.15147,99
241.12842,30
242.11724,13
245.09527,31
246.11046,75
246.15161,38
247.11939,173
247.15677,40
247.19521,12
247.46161,15
247.97017,7
248.12908,169
248.18913,8
248.32595,20
249.13276,190
249.17539,7
249.77911,6
250.14167,14
251.15,69
252.12402,33
252.15757,125
252.48575,12
252.56555,8
253.12422,22
254.11411,13
255.157,37
257.1084,9
258.10695,25
259.12304,21
259.15199,40
260.12547,85
260.78754,9
261.13231,37
261.17098,60
262.14082,40
263.15321,172
265.12614,17
268.13891,13
271.11999,112
273.1409,26
274.13748,18
275.11193,11
275.14923,38
276.15906,36
277.16314,20
278.17112,15
280.15076,55
281.16586,10
281.74077,6
286.13711,31
291.14191,20
291.18739,17
296.18036,28
304.14671,39
305.2737,6
319.1734,17

Name: LISINOPRIL
Precursor_mz: 406.2336471
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
84.08362,239
84.11912,11
116.07476,6
227.14406,8
245.16891,6
246.1528,56
263.17902,72
291.17425,49
309.18472,42
360.23139,16
388.22718,5
389.21225,32
406.24296,1000

Name: LISINOPRIL
Precursor_mz: 406.2336471
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
56.05148,7
70.06759,15
84.08512,1000
112.07887,5
116.07392,24
180.10417,6
200.14731,9
217.17191,5
227.14301,20
245.16784,44
246.15259,383
263.17921,120
291.17366,51
292.15803,11
309.18426,147
309.25059,6
309.27414,6
342.22139,6
343.20518,39
360.23202,96
389.21057,24
406.23686,441

Name: LISINOPRIL
Precursor_mz: 406.2336471
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
42.03542,6
44.05133,9
55.05674,9
56.05187,61
67.05655,8
69.07257,6
70.06768,43
82.0686,5
83.07584,23
84.08557,1000
85.06728,5
86.09894,9
91.05725,24
96.08354,34
116.07444,24
117.07292,17
130.08911,5
134.09925,8
142.08933,105
148.11489,7
200.14659,52
202.16289,11
218.15814,34
245.16765,8
246.15223,170
246.21186,7

Name: AMIODARONE
Precursor_mz: 646.0309658
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
SMILES: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Formula: C25H29I2NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
58.06542,9
86.09667,5
100.11223,9
646.02838,1000

Name: AMIODARONE
Precursor_mz: 646.0309658
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
SMILES: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Formula: C25H29I2NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.06491,44
72.08029,12
73.08883,13
86.09594,48
100.11139,49
646.02784,1000

Name: AMIODARONE
Precursor_mz: 646.0309658
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
SMILES: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Formula: C25H29I2NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
44.049,37
58.06502,1000
58.09397,37
72.0806,166
73.08832,142
74.09656,7
86.09611,264
86.13217,9
86.14534,8
100.11201,343
100.15037,12
201.08969,43
249.09024,7
276.07721,21
277.08234,12
319.12834,8
372.81665,6
398.83563,8
516.91391,11
646.02981,93

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
44.04935,867
44.08444,25
72.04511,13
86.07151,65
114.06631,1000

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
43.02806,49
44.04916,1000
44.07505,40
45.04542,5
72.04546,12
114.06667,65

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
42.03423,45
43.02889,359
43.05339,7
44.04955,1000
44.08452,26
44.13768,8
44.23525,6
44.31675,7
44.75388,5
56.03616,6

Name: 3-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.02251,8
51.02253,12
53.03802,10
67.05505,11
68.98301,17
76.99819,10
77.03888,172
78.04443,7
79.05481,370
83.05968,6
84.95955,10
93.0349,5
95.05064,16
96.04989,7
97.00149,13
97.06448,10
107.04881,1000
107.08703,14
107.10355,10
107.33052,6
110.03657,7
125.05788,213

Name: 3-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.02365,22
41.03927,16
51.02324,78
53.03916,31
55.01837,11
62.98213,15
65.03749,13
69.03368,9
76.99578,10
77.03901,1000
77.07225,14
77.64031,8
78.04389,8
79.05428,465
79.08873,9
79.75963,7
96.05261,8
97.05452,8
106.94555,6
107.04797,219
109.07326,8
110.03559,25

Name: 3-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
39.0233,43
45.9802,6
48.96103,29
50.01582,15
51.02353,722
51.05108,8
51.06212,7
51.15121,8
51.35801,6
52.02798,40
53.03878,125
54.04696,15
55.01942,20
63.02312,45
64.02964,11
64.97706,8
67.04672,38
68.99899,24
69.03263,8
75.02328,24
77.0389,1000
77.08472,12
77.21524,5
78.04757,12
79.05528,35
110.03511,6

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
80.05065,60
94.06561,29
108.08167,32
118.06608,54
136.0768,1000

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
41.0393,10
55.01804,64
67.04322,16
67.05453,18
68.04998,10
69.03378,43
77.03946,14
78.03483,10
80.0502,1000
80.08452,41
81.07039,16
91.05402,31
93.05789,61
94.02852,11
94.06566,437
94.10245,10
108.08154,200
118.06553,226
118.10697,6
118.12331,6
119.05088,8
121.05588,5
136.07646,514

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
39.02306,48
40.03089,10
41.03892,116
42.03458,5
51.02275,43
53.0391,617
53.07674,15
55.01841,97
55.05361,5
65.03948,190
66.03469,18
66.04671,65
67.04211,137
67.05379,109
68.04915,31
70.02795,9
77.03952,123
78.03508,51
79.05538,36
80.05011,1000
80.09685,23
81.05271,12
82.06515,27
89.03779,13
90.04454,28
91.05504,86
92.05098,29
93.0581,211
93.09364,5
94.06593,74
104.05129,6
106.06743,21
107.0509,9
108.04381,5
117.05844,19
118.06618,14
120.04586,16

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 151.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
77.04185,40
105.03638,108
133.03167,1000
133.07601,34
133.09266,33
151.04446,6

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 151.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
51.02555,74
77.04164,1000
77.07473,26
90.00044,9
105.03682,624
105.07459,13
133.03217,820
133.07618,26

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 151.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
43.01939,8
50.01665,8
51.02535,1000
51.06378,28
74.01887,8
77.04171,500
77.07462,13
105.03728,26

Name: 3-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQGMRVWUTCYCST-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
63.02157,7
80.04861,41
108.04327,164
136.03754,1000
136.09832,31
136.11134,15

Name: 3-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQGMRVWUTCYCST-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
53.03784,76
63.02175,71
65.03743,17
78.03254,27
80.0486,584
80.08268,12
90.03262,251
90.06864,5
106.02741,91
108.04323,1000
108.09785,20
109.04728,9
136.03794,562
136.09841,10

Name: 3-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQGMRVWUTCYCST-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
39.02199,94
44.01098,15
51.02129,74
53.03783,654
53.07618,15
54.03289,68
58.06423,9
63.02185,1000
63.05171,27
63.07103,6
64.01725,102
78.03281,69
79.03788,7
80.04847,602
80.08254,14
80.21431,10
90.0324,302
90.06924,7
92.02382,7
107.03426,8
108.04365,40

Name: 4-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
53.03899,14
65.04098,9
80.05189,23
92.05149,26
106.00326,7
108.04536,26
136.02544,15
136.04134,1000
136.08458,16
136.10282,13
136.32234,5
136.44385,7
136.48839,6
137.44792,6
153.98457,7
154.0233,8
154.05205,336

Name: 4-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
53.03932,33
58.06588,11
65.04145,18
66.03586,20
68.01581,6
80.05159,381
81.05554,7
91.02137,41
92.05098,13
108.04717,127
119.0154,21
126.05639,6
136.04134,1000
136.08649,23
154.04954,14

Name: 4-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
53.00301,41
53.04021,561
53.06846,13
54.03601,30
58.06746,14
63.02457,115
64.02141,15
65.04059,149
66.03543,14
67.01631,6
68.01505,91
70.0317,14
78.03426,18
79.57285,7
80.05153,1000
80.08531,20
80.17293,7
80.30963,9
80.51879,10
91.02092,24
108.04574,6
119.01392,7
136.04033,14

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
79.04096,12
80.04871,12
92.04843,8
106.02675,11
107.05951,29
108.0438,21
117.04399,19
135.0539,1000
135.11535,42
163.04864,6
181.0592,860

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
53.03747,5
78.03272,22
79.04145,46
80.0491,64
92.04883,24
105.04279,13
106.02752,8
107.05974,154
108.04384,63
117.04403,58
134.04711,6
135.05423,1000
135.11513,42
181.05949,25

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
51.02168,19
52.03003,57
53.03796,100
56.01212,13
63.02143,5
65.03804,39
67.04015,7
78.03328,275
78.06676,7
79.04104,1000
79.08736,36
80.04889,429
80.09575,10
90.03316,21
92.0488,15
93.05594,9
105.04326,33
106.0278,5
106.05288,6
107.05926,75
108.04358,86
110.05804,5
117.04419,63
134.04623,12
135.05482,55

Name: SACCHARIN
Precursor_mz: 184.00629
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
75.02525,24
76.02051,12
92.05054,28
102.03547,1000
102.07416,18
102.09876,5
102.42203,5
103.10179,6
120.04667,31
130.03977,24
156.32398,14
165.99794,751
166.05079,20
166.80939,7
184.00873,972

Name: SACCHARIN
Precursor_mz: 184.00629
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
51.02346,23
65.04038,14
75.02413,22
76.01849,10
92.05091,39
102.03595,1000
102.07449,20
102.09882,8
102.31177,7
130.04267,6
165.99786,110
184.01142,22

Name: SACCHARIN
Precursor_mz: 184.00629
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
42.03377,6
50.01552,37
51.02385,502
51.06257,10
51.24896,5
52.01857,25
64.03074,20
65.03984,217
65.07035,5
74.01631,73
75.01286,19
75.02438,649
75.05767,14
76.01907,229
102.03569,1000
102.07442,16
102.09027,10
102.64029,7
120.0514,11
138.05928,16

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
89.04005,8
116.05122,16
144.0467,1000
144.10858,38
162.05841,13
172.04134,338
172.09177,14
172.10987,12
190.05251,717

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
89.04037,33
116.05211,63
144.04691,1000
162.05822,6
172.04199,16
190.05197,11

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
63.02486,69
64.01832,6
65.04031,20
89.04037,1000
89.09048,41
90.03577,20
100.02076,11
101.04011,21
116.05137,594
116.09313,27
116.10806,24
126.03676,12
144.0467,156

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 196.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
74.02616,20
77.04182,32
105.03747,1000

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 196.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
46.02941,5
51.02439,12
74.02703,8
77.04164,312
77.07491,6
105.03738,1000

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 196.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
51.02489,128
77.04157,1000
105.03724,106

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
65.03272,19
67.048,7
77.03186,75
91.04704,15
95.04185,199
97.02234,18
109.02181,6
120.01477,12
121.02054,18
122.42739,9
123.03749,223
123.07978,5
125.01571,46
127.048,6
137.05211,9
140.03989,1000
140.08562,28
140.10292,22
140.12824,6
140.28741,5
149.01466,24
155.0632,511
155.12843,8
155.14146,5
155.19107,6
166.94885,7
167.02269,20
181.0438,65
199.05314,86

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
52.02438,32
65.03253,97
66.03903,18
67.0492,63
77.03224,458
77.06651,9
77.16892,5
79.04685,10
85.02155,15
93.0263,58
95.04271,264
95.09414,6
97.02212,24
105.02775,15
107.00847,12
108.01562,14
109.02278,23
110.02924,46
111.03973,6
120.0125,10
121.02147,30
122.02779,9
123.03582,25
124.0501,8
125.01576,310
125.05443,42
125.07658,6
137.01819,6
139.03086,12
140.03987,1000
140.08515,25
140.3342,5
141.04349,10
148.0099,13
154.05697,9
155.0621,29
166.02053,8
181.04159,58
181.07347,8

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 53
39.01763,92
41.03268,119
41.20661,6
51.01648,470
51.05491,7
51.13957,6
51.19705,12
51.45854,6
52.0252,174
52.19973,12
52.51746,5
52.99555,23
54.64457,7
55.01173,365
55.04949,28
64.02238,54
65.03254,683
65.06268,11
65.1743,12
65.3189,6
65.34046,12
65.42937,7
66.03974,50
67.04819,156
67.50577,9
68.01926,85
77.0324,899
77.06767,13
77.43448,11
79.01125,186
80.01844,37
80.0584,6
81.02597,106
82.03567,19
85.02143,44
92.01975,18
93.02598,122
95.00627,68
95.04341,118
96.01191,67
96.03108,5
97.02183,1000
97.05947,34
97.47063,15
107.00572,334
108.01387,21
113.01624,18
120.0046,30
121.01833,9
122.99984,76
125.01579,653
137.01552,14
140.0385,109

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
92.05079,9
104.04997,7
117.05891,5
119.07523,33
148.0619,5
165.06806,1000
165.11618,35
165.1349,29
165.14939,11
211.07188,46

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
66.04734,10
67.04252,11
84.9633,8
92.0631,38
102.04774,5
104.04982,7
106.04321,6
106.06609,13
117.05838,48
118.06639,103
119.07488,409
119.11599,9
119.22002,6
121.04403,6
121.0547,7
122.03493,13
124.03958,6
148.04079,5
148.06303,25
152.03674,6
158.84243,6
165.06812,1000
165.11638,30
165.13427,23
165.14885,8
166.08782,9

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
65.03923,19
67.04182,11
68.05062,28
77.04034,16
79.05686,38
80.05155,53
81.05694,6
91.0559,482
91.10634,8
91.18797,8
91.38515,5
91.41795,12
92.06432,179
93.05745,25
103.05449,17
103.68187,7
104.05044,180
106.06598,58
107.07393,10
117.0584,51
117.12522,6
118.06709,1000
118.10897,25
118.32077,9
119.00205,9
119.07466,550
119.10711,12
119.17269,7
121.05539,19
165.06815,17

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
90.03773,8
90.04896,6
104.05199,13
105.06,9
106.04435,18
117.04857,22
118.05471,8
133.05464,24
135.07126,5
136.04228,22
163.05477,6
164.039,15
168.03187,70
181.06459,1000
181.11596,42
210.04456,43
227.07044,90

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
39.02444,5
53.0405,12
58.03043,15
63.02484,18
65.04112,55
78.03701,17
78.04855,17
79.05804,10
80.0526,22
89.03972,7
90.03642,73
93.03617,11
93.04688,10
94.04293,16
102.03721,21
104.05164,15
105.03541,20
105.06089,59
106.04466,93
108.04817,25
109.03304,8
116.05351,5
117.04841,244
118.05587,34
118.5677,6
120.02188,10
122.02491,9
122.03888,38
133.05574,254
133.33214,9
134.03727,13
134.06219,30
135.05867,35
135.07087,44
136.04237,84
146.04914,26
147.03315,7
147.058,7
148.03758,6
163.05079,6
164.03813,18
168.03235,262
181.06446,1000
181.116,36
181.384,6
210.03991,6

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 85
39.02401,173
42.03696,20
51.02454,128
51.0468,7
52.03341,66
53.04122,228
63.02523,816
63.0552,21
63.11044,6
64.0215,76
64.03268,39
64.28891,14
65.04102,932
65.07151,21
65.08539,16
65.3885,10
65.99964,6
66.04824,184
66.29193,11
67.05681,22
68.02617,32
74.02452,57
77.04339,106
78.01339,6
78.03534,91
78.04876,623
78.08399,11
78.09628,14
78.13943,12
79.04554,413
80.05196,180
80.20573,5
81.85289,6
89.0407,152
90.03724,947
90.07082,17
90.36275,10
91.04436,128
91.05759,193
91.10736,6
92.02819,132
92.05231,30
94.04396,463
94.07972,9
94.10015,5
102.03414,16
104.02904,62
104.05245,1000
104.09188,15
104.10674,19
105.03565,267
105.06118,245
105.13469,10
106.04402,337
106.0682,333
106.1238,7
106.99908,16
107.05074,341
108.04598,11
108.06142,57
116.03661,21
116.0536,51
116.07161,8
117.04773,312
117.36378,9
118.05383,178
119.03737,18
120.02197,48
120.04562,86
120.05588,75
121.0329,123
121.43769,14
122.03899,639
122.09719,11
132.04586,41
133.05476,169
133.07685,8
133.10453,5
134.06238,73
135.07104,278
135.18517,10
147.05468,30
150.02127,42
168.03306,61
168.06079,8

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
44.04737,50
77.03625,7
90.05252,247
90.10244,8
130.06293,1000
158.05777,9
201.10003,38
229.09567,7
247.10587,74

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
44.04737,44
77.03604,16
90.05259,77
103.05214,6
130.06285,1000
158.05634,6

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
44.04717,49
77.03613,94
103.05208,77
128.04753,25
130.06283,1000

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
43.01794,11
70.02957,23
77.03865,6
88.04009,133
91.05382,7
103.05504,10
120.08143,304
120.12265,8
130.06566,17
131.04916,13
149.06113,15
166.08723,1000
166.15375,33
172.07641,15
175.08759,124
182.06054,5
189.10333,18
190.08811,14
200.07162,236
200.12566,7
203.0819,7
217.09852,49
218.08258,17
221.09316,226
221.17043,6
228.06693,16
235.10859,453
235.16712,17
235.18913,15
245.09306,66
246.07723,294
246.13666,9
263.10394,130
264.08695,20
281.11397,346

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
43.01794,13
46.02851,7
70.02957,110
77.03907,7
88.03981,305
88.07614,12
91.05497,118
99.0085,7
103.05537,36
107.04931,16
120.0814,1000
129.07082,7
130.0658,56
131.05014,67
144.08067,10
145.06609,7
149.06067,31
157.06508,11
166.08704,275
166.13595,10
172.07646,35
175.08695,232
175.13711,7
182.06158,25
189.10417,10
190.08753,20
200.07155,222
200.12541,7
203.08005,10
218.08225,9
221.09262,24
228.06691,5
235.10852,29
246.07667,8

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
42.03346,8
43.01797,121
43.04185,6
46.02899,21
70.02914,196
70.07212,5
77.03925,36
79.05409,23
88.0402,63
91.05479,247
91.09182,9
91.10491,7
93.07056,41
103.05496,286
103.09376,10
104.05116,5
107.05004,28
115.05405,6
118.06518,7
119.07182,5
120.08121,1000
127.05476,11
128.05315,9
129.07058,20
130.06631,49
131.04927,15
144.08123,22
147.09201,6
154.06555,22
157.06561,6
172.07653,11
182.061,15

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.06534,718
59.07328,1000
76.07578,501

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
42.03357,10
43.04163,10
58.06545,1000
59.07322,104
60.04448,19

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
41.02575,5
42.03371,1000
43.04163,387
44.04944,27
56.04962,68
57.05741,15
58.06551,999
60.04434,145

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.93661,13
65.04,7
71.93159,12
91.05661,80
92.02601,8
117.05878,11
118.06707,1000

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
45.03421,5
53.93965,7
55.93603,23
59.07485,7
65.04049,48
90.04284,7
91.05621,1000
91.09208,15
91.10662,9
91.18412,8
100.11455,9
117.06011,94
118.04576,7
118.06706,653

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
39.02437,237
41.03956,28
51.02443,126
51.03999,7
55.93643,9
59.93213,5
62.01539,17
63.02454,155
63.04101,6
64.01881,38
65.04056,1000
65.07084,17
65.20954,7
65.55944,6
65.80162,6
66.04181,16
75.02313,15
78.03549,29
89.04,139
90.04869,151
91.05603,492
91.09342,9
117.05932,146
117.8979,8
118.0679,34

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.93708,10
66.04924,8
71.93284,13
77.04217,24
79.0588,6
106.03239,8
106.0685,163
107.05354,52
116.05484,49
133.05465,18
134.06416,1000

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
40.97261,17
42.036,30
45.03715,10
51.02524,13
55.01936,9
55.93748,56
63.02603,12
77.04248,375
77.07518,7
78.03609,9
79.05783,337
79.09217,6
80.05338,57
89.0422,166
90.0394,8
105.03717,17
105.0576,6
106.03233,11
106.06919,680
106.12495,9
106.6304,8
106.74525,5
106.99337,7
107.05306,1000
107.0917,15
107.19165,11
107.2224,6
107.42893,6
107.62698,5
116.05347,858
116.09439,10
116.11092,8
116.55705,9
117.06116,110
117.24033,7
119.04002,22
133.05746,187
134.06428,676

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
40.97299,20
50.01773,40
51.02576,295
51.06404,5
51.64478,5
53.04186,33
55.02043,75
55.03475,6
56.02552,9
57.93857,7
63.02604,112
64.02027,16
64.03329,7
65.04197,18
66.03769,33
67.04469,47
73.04726,7
77.04237,1000
77.09001,11
77.12417,8
77.79062,8
78.03714,29
78.05003,51
79.04612,15
79.05797,100
81.0377,12
86.18881,6
89.04256,253
90.03817,30
90.05004,81
91.04824,7
104.05321,90
105.03734,37
105.06088,51
106.06837,39
107.05319,105
107.48638,9
114.03719,6
115.04644,6
116.05422,24
116.28936,6
117.06122,83
133.05515,20

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.03032,26
91.05643,1000
136.07813,11

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
65.04052,59
91.05645,1000

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
39.02418,84
41.03998,54
51.02451,59
63.02471,96
65.0403,1000
91.05636,463
91.09268,13
91.10611,10

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
82.03961,6
90.48282,11
94.04034,19
110.03495,36
119.03553,25
137.04661,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
40.01784,7
51.47601,5
55.02916,127
58.98816,38
65.01414,6
67.02916,30
82.03987,136
83.0241,10
92.02476,25
93.00972,5
94.04025,276
94.07719,11
110.03472,620
110.07513,23
119.03531,584
119.07672,24
120.01938,40
137.046,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
38.00099,6
40.01781,61
43.02991,7
44.01346,10
50.97191,22
51.47648,34
53.01356,22
55.02913,1000
55.05738,41
56.01329,10
62.98964,9
65.01349,263
65.04402,7
65.99743,11
66.02119,12
67.02923,181
67.06036,5
68.01236,5
71.0239,6
77.01362,9
82.04037,132
83.02471,12
92.02445,147
93.00846,10
94.04082,42
110.03436,47
119.0354,94
120.01978,21
137.04725,6

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
80.04206,22
108.0362,45
136.03035,1000
136.091,33
154.04188,15

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
53.03177,59
54.02629,7
79.02805,5
80.04186,916
80.07591,28
80.09775,12
108.03599,798
108.09,15
108.1012,9
136.03043,1000
136.09135,21

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.0163,16
51.01521,56
52.02243,7
53.03156,874
53.05946,21
54.02685,112
56.0426,6
63.01557,26
80.04189,1000
80.07589,29
80.28781,6
81.02496,6
90.0251,5
106.02038,17
108.03495,23
136.03109,6

Name: ISOVALERYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
41.04179,18
51.02513,10
57.07303,640
57.10252,23
57.11268,16
65.04173,9
76.04304,516
76.07518,10
77.043,64
85.06886,221
85.1024,5
104.05297,46
114.0946,20
132.04883,1000
132.09241,35
132.12143,14
132.14071,7
160.04405,541
160.0993,26

Name: ISOVALERYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
39.02555,5
41.04146,108
51.02591,30
57.07289,1000
57.10233,25
57.11346,28
63.02656,9
68.01697,38
76.04286,108
77.00434,6
77.04233,589
77.07566,12
78.0377,9
85.06874,31
88.02076,10
91.02013,11
102.03657,26
104.05346,327
104.0912,8
105.03682,88
105.0541,12
114.03904,16
119.0181,6
131.40752,6
132.04864,815
132.09296,18
133.03049,12
133.0523,7
160.04366,11

Name: ISOVALERYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
39.02614,11
40.01986,7
41.04151,168
43.05754,20
50.01742,13
51.02591,1000
51.05302,23
51.06426,24
52.02342,21
53.00451,6
54.0367,7
55.02018,6
56.94387,10
57.07251,74
58.03117,8
63.02599,72
64.02236,17
64.0338,14
65.02816,12
67.04466,20
68.01546,26
69.00022,9
75.02664,35
76.02132,8
77.04249,637
77.07506,14
78.04085,40
87.0262,27
88.0208,5
91.02159,10
92.01619,12
102.03849,31
104.05434,33
105.03722,63
132.04851,17

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.03088,22
82.04175,10
110.03681,352
110.07668,12
110.09292,11
136.01767,7
167.05887,1000

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.03072,148
55.05888,5
82.04189,88
83.02554,12
110.03684,1000
110.09239,42
124.05292,9
135.03327,7
136.01615,9
149.04754,12
167.05821,223

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
42.03577,6
53.01483,51
55.03072,1000
55.05907,43
56.01421,24
58.03043,6
67.03099,29
81.00995,39
82.04216,101
83.02523,14
96.05791,9
108.01904,5
110.0367,199

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.03088,22
82.04175,10
110.03681,352
110.07668,12
110.09292,11
136.01767,7
167.05887,1000

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.03072,148
55.05888,5
82.04189,88
83.02554,12
110.03684,1000
110.09239,42
124.05292,9
135.03327,7
136.01615,9
149.04754,12
167.05821,223

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
42.03577,6
53.01483,51
55.03072,1000
55.05907,43
56.01421,24
58.03043,6
67.03099,29
81.00995,39
82.04216,101
83.02523,14
96.05791,9
108.01904,5
110.0367,199

Name: 3-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)NC1=O)NC=N2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
42.03343,11
69.04467,6
96.0559,24
123.06626,13
124.05062,225
124.09316,7
149.04606,44
150.03032,18
167.05681,1000

Name: 3-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)NC1=O)NC=N2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.03368,190
43.01605,6
54.03356,6
55.0292,102
56.01302,7
67.02925,40
69.04481,162
81.00896,16
82.04059,28
94.04038,98
95.02361,17
96.05603,232
96.09329,7
97.03916,11
98.03528,7
99.01878,17
108.04298,25
109.02662,20
121.05078,42
122.0347,18
123.06689,81
124.05074,1000
124.09357,35
124.11022,34
126.02836,15
134.02204,7
149.04701,223
150.03097,56
167.05659,467

Name: 3-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)NC1=O)NC=N2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
40.01864,8
42.03351,1000
42.05826,21
43.02797,23
45.03321,14
52.0182,32
53.00167,11
53.01267,114
53.99564,20
54.02124,133
55.02941,200
55.15083,5
56.01282,23
56.03624,16
57.04524,11
65.01315,19
65.99827,14
66.01995,14
67.0295,283
67.06044,11
68.03717,18
69.04467,425
69.07637,11
69.99142,12
70.02893,14
71.02406,12
79.01714,24
79.02837,19
80.0129,11
80.02432,44
81.00812,78
81.03245,62
81.04528,22
82.0522,6
83.02306,31
94.04046,94
95.02342,7
96.0552,42
106.0293,11
108.04232,45
109.0269,53
121.05091,13
123.0638,5
124.05018,58
134.02257,48
149.04665,18
150.02915,16

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
43.02814,10
67.03002,6
69.00958,9
70.03981,17
97.96921,9
98.0352,18
126.03023,93
152.00959,12
155.0564,186
165.04207,6
183.05194,1000

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
43.02901,402
43.44731,6
44.01197,15
53.01373,28
55.02935,314
55.0574,7
58.02838,16
67.02806,6
69.00927,82
69.04501,46
70.04059,200
70.83984,11
80.02511,11
82.04054,12
83.02543,5
83.34766,6
96.01982,138
97.02745,9
97.25167,7
97.27906,12
98.03536,324
98.07247,5
99.02226,19
123.02409,16
124.01417,89
124.03904,11
124.24332,10
125.02214,8
126.03112,719
126.07485,12
126.09408,6
126.40228,7
126.75117,5
128.0449,91
128.06733,6
137.04716,10
138.0309,29
139.07355,12
140.04493,11
152.00964,216
152.88354,5
155.05671,1000
155.10348,15
155.40895,9
155.43506,7
155.54777,7
165.04148,36
166.02383,7
183.05196,751

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
42.02156,110
42.03488,39
43.02911,959
43.21742,31
43.33354,6
44.01223,81
44.02478,6
44.03772,59
44.13391,6
53.01382,357
53.04193,7
53.1999,17
53.41888,6
53.99766,44
54.01571,17
55.02944,1000
55.05742,23
55.17093,7
55.2019,5
56.01309,42
56.94145,21
58.02851,232
58.0518,8
67.02964,124
67.04611,8
67.06317,6
67.25744,19
69.00896,682
69.03616,17
69.05221,7
69.15992,5
69.63827,8
70.01605,70
70.04084,815
70.08433,10
70.1454,5
70.56236,7
71.02405,14
82.03978,72
83.02415,125
96.01951,884
96.07295,13
96.12123,5
96.18519,5
96.4718,6
98.0339,81
98.13081,15
107.0118,12
109.0008,18
126.02956,185
126.0736,7
126.88252,8
126.94509,9
127.06164,20
128.04643,25

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
43.02814,10
67.03002,6
69.00958,9
70.03981,17
97.96921,9
98.0352,18
126.03023,93
152.00959,12
155.0564,186
165.04207,6
183.05194,1000

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
43.02901,402
43.44731,6
44.01197,15
53.01373,28
55.02935,314
55.0574,7
58.02838,16
67.02806,6
69.00927,82
69.04501,46
70.04059,200
70.83984,11
80.02511,11
82.04054,12
83.02543,5
83.34766,6
96.01982,138
97.02745,9
97.25167,7
97.27906,12
98.03536,324
98.07247,5
99.02226,19
123.02409,16
124.01417,89
124.03904,11
124.24332,10
125.02214,8
126.03112,719
126.07485,12
126.09408,6
126.40228,7
126.75117,5
128.0449,91
128.06733,6
137.04716,10
138.0309,29
139.07355,12
140.04493,11
152.00964,216
152.88354,5
155.05671,1000
155.10348,15
155.40895,9
155.43506,7
155.54777,7
165.04148,36
166.02383,7
183.05196,751

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
42.02156,110
42.03488,39
43.02911,959
43.21742,31
43.33354,6
44.01223,81
44.02478,6
44.03772,59
44.13391,6
53.01382,357
53.04193,7
53.1999,17
53.41888,6
53.99766,44
54.01571,17
55.02944,1000
55.05742,23
55.17093,7
55.2019,5
56.01309,42
56.94145,21
58.02851,232
58.0518,8
67.02964,124
67.04611,8
67.06317,6
67.25744,19
69.00896,682
69.03616,17
69.05221,7
69.15992,5
69.63827,8
70.01605,70
70.04084,815
70.08433,10
70.1454,5
70.56236,7
71.02405,14
82.03978,72
83.02415,125
96.01951,884
96.07295,13
96.12123,5
96.18519,5
96.4718,6
98.0339,81
98.13081,15
107.0118,12
109.0008,18
126.02956,185
126.0736,7
126.88252,8
126.94509,9
127.06164,20
128.04643,25

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
42.03433,5
68.01509,5
71.02338,6
85.03897,6
112.05212,9
122.03218,6
140.0474,228
140.0915,6
166.02695,9
169.07236,12
182.04409,31
197.06836,1000

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
42.03502,109
43.01889,15
53.9968,6
69.01014,14
69.04582,129
71.02513,57
82.04058,7
84.05791,14
85.04124,29
97.02716,25
97.03887,13
110.03861,20
112.05181,53
121.03034,12
125.02249,20
126.03206,5
137.04473,5
140.04713,1000
140.09198,38
140.12288,6
141.04829,6
142.06082,7
151.06254,11
166.02692,33
169.07373,6
179.05772,15
182.04549,141
197.06787,408

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
42.03458,1000
42.05965,25
42.07653,5
42.13372,13
42.30901,5
43.01822,84
43.02942,95
44.0145,19
53.01396,17
53.99918,14
54.02214,137
57.04563,58
67.0306,94
68.03622,25
69.00974,116
69.04588,506
69.09054,7
69.11424,6
69.99289,89
70.01764,235
70.61578,5
71.02541,304
71.05738,5
71.18347,10
71.57976,7
71.6797,5
82.04184,55
84.05777,31
85.0415,19
97.02776,86
97.03844,51
125.02204,30
140.04621,107
164.03877,39
182.04265,36

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
77.04153,12
132.04756,38
160.04267,810
160.09061,33
178.05203,16
188.03749,424
188.10904,11
206.04821,1000

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
77.04157,14
104.0522,12
132.04778,284
132.09194,12
160.04302,1000
178.05361,18
188.03821,21
206.04847,16

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
51.02532,51
65.04111,9
68.01563,20
75.02641,13
77.04121,585
77.07443,21
78.0361,28
88.02062,5
104.05236,269
104.10685,8
105.03661,71
114.03677,11
130.03005,10
132.04774,1000
132.10722,40
160.04351,33

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
133.05752,7
145.04581,8
160.06953,1000
206.07472,205

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
103.04786,8
117.05053,43
130.05848,23
132.07521,7
133.05846,55
145.04555,95
147.06139,9
160.0695,1000

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
51.01676,9
77.03239,125
79.04677,21
89.03187,57
90.03999,152
91.03427,5
91.0467,11
101.03165,34
103.04764,149
104.04314,61
105.06382,13
116.04281,40
117.05057,1000
118.03475,56
118.05873,32
128.04142,14
129.05112,6
130.05914,41
132.03686,34
132.07164,7
133.05812,110
144.03787,8
145.04531,346
145.1076,10
146.05392,17
160.06867,109

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 211.0825662
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
57.04709,9
83.06252,5
111.0588,6
126.06825,19
138.03221,8
139.04041,11
142.06195,6
154.06452,35
167.09456,10
169.07207,7
196.06202,61
211.08557,1000

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 211.0825662
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
42.03559,144
55.03159,23
56.03857,23
56.05266,19
57.04646,28
67.03101,31
68.03953,31
69.02284,5
69.04733,44
71.05839,7
79.03268,12
81.04765,16
83.02634,10
83.04869,22
83.06309,231
83.09609,8
85.04258,54
95.05989,14
97.07664,16
98.05096,41
98.07263,22
99.05634,46
110.03869,35
110.0722,15
111.04524,52
111.05858,52
112.0528,6
124.0904,78
124.4429,6
124.94701,8
125.06352,10
126.06897,357
126.11347,7
137.06101,9
138.03272,11
139.03986,192
140.0846,6
142.06272,52
151.05617,12
152.04759,20
152.07287,116
153.05565,94
154.06463,329
154.11022,7
156.0833,9
167.06155,7
167.09552,109
169.07571,34
179.06073,17
183.09079,71
195.05238,40
195.94538,6
196.06272,758
196.11278,15
196.15144,5
196.40849,9
211.08563,1000

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 211.0825662
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 84
41.02732,58
42.0356,1000
42.05942,21
42.07743,10
42.4162,12
43.01986,31
43.0308,47
44.01468,59
53.01526,225
53.05147,10
53.99907,41
54.03544,13
55.04412,29
56.03931,699
56.05025,274
56.08778,6
56.21413,10
56.23119,12
56.30134,8
57.04707,450
57.07573,6
58.03103,11
66.03633,25
67.03171,176
67.88986,6
68.01606,20
68.03929,973
68.07048,28
68.09077,6
68.30015,12
69.01098,22
69.02305,38
69.04716,218
69.09838,5
70.05484,42
71.06216,81
81.04684,43
82.05424,135
83.02624,197
83.05015,132
83.06338,127
83.09334,8
83.20384,6
83.38668,5
84.03472,114
84.38711,6
85.0423,270
95.02898,14
95.21198,6
96.01772,18
96.03526,65
96.07101,6
97.0763,22
97.41489,7
98.05058,43
99.04537,52
99.05792,44
108.05784,25
109.04163,21
110.01435,7
110.03794,108
110.26916,7
111.01975,29
111.04458,194
112.02659,19
122.03576,44
123.06737,35
124.05221,72
125.05982,56
125.67046,6
126.0685,23
126.20069,6
137.04895,106
138.03275,219
138.06918,17
139.04174,185
139.087,6
151.06402,99
152.04815,50
152.07273,51
153.05508,32
153.45071,8
154.06349,30
196.06003,19

Name: ANDROSTERONE
Precursor_mz: 308.2584032
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
135.11736,10
145.10115,10
147.11694,16
159.11721,9
161.13263,13
199.14844,15
215.17972,11
255.21113,264
273.22183,1000
291.23242,102
308.25878,16

Name: ANDROSTERONE
Precursor_mz: 308.2584032
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
67.05459,6
79.05431,7
81.07001,34
83.0852,7
91.05431,6
93.06994,15
95.08551,16
105.0699,18
107.08598,57
109.10138,18
119.08541,19
121.10168,44
123.11624,5
131.08562,19
133.10162,63
135.11719,115
143.0861,5
145.10164,119
147.11711,242
149.13259,22
151.11174,5
159.11742,104
161.13289,141
163.11219,12
171.11665,6
173.13289,71
175.14805,18
177.12714,6
185.13274,28
187.14838,19
189.16448,8
191.14341,12
199.14853,185
201.16418,11
203.18056,5
213.16418,43
215.18004,127
217.15817,11
227.17921,21
255.21111,1000
273.22178,400

Name: ANDROSTERONE
Precursor_mz: 308.2584032
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 87
41.03847,41
43.01771,67
43.05406,37
51.02245,13
53.039,9
55.01829,10
55.05419,241
57.06928,20
65.03859,14
67.05433,350
67.08562,8
69.06991,142
71.04938,44
77.03874,104
79.05446,547
81.07007,549
83.04817,7
83.08533,131
85.06525,7
91.05447,691
93.06996,732
95.0854,370
97.06501,7
97.10098,13
103.05458,13
105.06995,1000
107.0857,686
109.06495,5
109.10117,194
111.08171,6
115.05447,14
116.06219,7
117.06991,198
118.07724,9
119.08574,612
121.1016,240
123.11668,18
128.06241,28
129.07,92
130.07735,39
131.08582,355
132.0931,7
133.10168,548
135.11731,358
137.09577,6
141.07021,14
142.07744,29
143.08591,239
144.09335,49
145.10142,627
146.10897,7
147.11701,963
149.13252,53
155.0858,10
156.09267,12
157.1015,201
158.10976,16
159.11732,564
160.12606,9
161.13268,372
163.11183,7
169.10189,10
170.1095,15
171.11693,136
172.12662,11
173.13296,215
175.14819,28
183.11734,14
184.12426,17
185.1325,165
186.1399,14
187.1483,57
189.16462,15
197.13209,16
198.14019,10
199.14854,353
200.15593,26
201.16456,12
211.15009,6
213.16414,81
214.1717,8
215.18008,82
225.16353,6
226.17017,6
227.17864,20
240.18873,10
255.2117,103

Name: PIMELIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
41.04024,73
43.0187,37
53.03915,10
57.07032,21
67.05351,8
68.87007,5
69.07208,1000
69.10339,18
69.28256,7
73.06771,119
79.0558,110
81.03464,12
97.06672,191
97.98124,5
115.07852,178
124.6202,7
125.06268,554
125.10593,7
125.23418,6
125.47873,11
125.76068,6
143.07279,97

Name: PIMELIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
41.04006,254
41.06436,7
55.05552,89
67.05638,81
69.07189,1000
69.10337,17
69.12358,8
69.35778,5
71.05248,16
73.06662,113
79.05617,49
81.03481,42
81.23688,6
97.06642,24

Name: PIMELIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.04006,1000
41.06448,29
41.11113,16
41.22977,8
43.01854,104
45.03486,116
50.63228,23
55.01898,73
55.05655,410
55.08484,11
67.05628,58
69.0728,97
73.06643,154
77.04255,82
77.06136,11
77.26587,5
79.06363,6

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03906,45
56.05016,14
84.04522,1000
84.07951,32
84.09435,23
102.05534,11
130.05085,153

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03896,86
56.05033,314
56.07859,8
84.04525,1000
84.07958,28
84.39176,9
130.05561,7

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
41.03845,193
41.43406,11
43.01806,81
44.01159,46
55.17803,7
56.05026,1000
56.29018,13
56.42403,35
56.44067,15
56.53207,18
70.94261,85
84.04493,357

Name: HYDROQUINONE
Precursor_mz: 111.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
41.19174,22
41.24597,9
43.01761,641
43.03175,41
43.06309,9
43.26022,14
54.94624,60
55.00361,110
55.05438,494
55.0959,18
57.61031,13
58.96886,318
58.99458,11
59.01127,12
62.98977,673
63.23196,45
65.03864,301
65.06901,6
67.02025,49
67.05516,62
68.98197,115
69.3472,8
69.98286,207
70.02587,7
70.03769,156
70.05787,8
71.021,8
71.25442,28
71.39184,17
77.0383,140
78.98488,664
79.01851,11
80.94452,164
80.99122,7
81.96354,44
82.96109,514
83.00494,6
83.0495,308
83.08411,19
83.14113,11
84.87044,8
93.00018,1000
93.04208,75
93.06875,52
93.2471,17
93.76048,9
96.01845,152
96.04757,8
110.96134,102
110.9755,75
111.01173,125
111.04305,489

Name: HYDROQUINONE
Precursor_mz: 111.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
38.61334,13
39.02225,162
41.48511,218
41.50713,10
41.52056,7
42.03327,119
43.01692,691
43.04337,10
43.11024,10
44.9912,40
54.94676,100
55.01796,146
55.05482,29
59.0304,105
62.98964,1000
63.01412,20
65.21802,7
68.04894,7
69.17867,27
69.93329,70
70.06664,36
72.05248,23
77.35242,32
78.98438,627
79.11557,26
79.16518,12
79.58117,48
81.96353,11
82.96115,334
85.87858,9
93.07871,34
101.83579,14
104.9793,75
109.23271,13
111.04511,73

Name: HYDROQUINONE
Precursor_mz: 111.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
41.03754,216
43.01777,264
43.27393,28
44.97818,356
45.0143,93
46.9953,194
51.02205,175
51.03652,16
54.94637,122
55.9592,51
60.97415,1000
62.98956,284
63.00684,17
63.02089,8
63.94091,82
69.49507,40
69.93292,146
78.98464,212
82.96146,433
83.01028,10
83.2587,38
85.06262,56
94.02802,61
95.06282,102

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.99573,1000
43.02168,19
43.08772,6
45.01122,677
45.03685,12
56.91778,57
58.91811,29
68.9551,42
69.00854,39
69.96859,12
75.9207,17
76.90524,29
76.97217,13
77.01152,9
86.92695,85
87.01679,849
87.05296,16
87.27061,5
88.05202,8
88.9411,64
100.90491,56
101.33619,6
104.91889,38
105.00336,7
115.00968,705
115.54144,5
132.99567,33
133.01971,77
133.04561,16

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
39.00216,17
41.01684,26
42.99592,557
43.01997,6
43.03099,17
43.07175,7
44.97413,10
45.01119,1000
45.03685,17
45.05308,7
45.10432,6
45.16032,8
45.26777,9
46.60092,12
55.91011,21
56.91814,115
57.91059,11
59.0224,8
60.96357,33
69.00857,49
72.05455,36
72.91109,8
74.97411,12
77.01157,31
79.02731,38
86.92367,10
87.0162,19
88.94084,16
105.00396,19
115.00952,15
116.01857,12
132.87387,6

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.00075,71
41.01697,90
42.99623,416
43.16074,11
45.01141,1000
45.03682,19
45.1721,25
45.27026,11
50.99919,54
54.99529,20
55.91048,174
55.93943,5
56.91855,134
57.03112,11
60.96171,40
68.95762,22
72.91159,44
86.92366,46
132.87473,32

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
89.95306,6
91.05692,1000
91.09374,24
91.10737,14
136.05163,9
136.07838,301

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
44.01488,8
51.02388,6
63.02515,15
65.04108,37
77.04105,36
79.0578,9
91.05715,1000
91.09377,20
91.11738,6
92.05945,11
93.07153,8
118.06814,13
119.05343,6

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
39.02493,45
41.0404,20
44.01531,44
51.02422,50
58.03046,31
63.02485,36
63.33995,9
64.0333,11
65.0413,1000
65.07244,20
65.09378,7
77.04032,44
90.04928,15
91.05659,587
91.08595,10
91.34807,7
117.06288,7

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.02303,15
54.94548,8
65.04001,389
65.07033,10
79.02244,49
80.94709,8
83.04911,37
93.03472,1000
93.07112,15
93.1254,5
98.9896,23
111.0454,406
121.03087,11
139.04075,317

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
39.024,10
43.017,13
63.99894,18
65.04018,1000
65.07045,22
65.08545,15
67.05451,7
68.99901,23
93.03476,239
93.07012,6
93.38377,6
110.03825,7
111.04608,24
120.9581,10

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02383,673
39.04752,11
46.99594,40
51.47693,64
53.00237,63
60.9879,63
62.9906,34
63.02395,127
65.03995,1000
65.07033,18
65.24984,11

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
43.17118,12
65.03907,51
65.39323,11
67.05269,40
77.03862,345
77.0716,6
78.2413,7
78.96582,8
81.06978,18
93.0332,118
93.19619,8
95.04953,1000
95.085,13
95.10406,10
95.36221,13
95.51176,8
95.88043,9
97.06621,16
111.04255,32
121.0289,620
121.07091,6
121.15554,10
121.25882,5
122.04065,8
122.12019,6
139.03878,325

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
39.02162,19
55.01873,42
62.93475,12
65.03869,200
65.06331,11
67.0536,78
77.03899,1000
77.07162,16
77.08685,14
77.14191,8
77.27313,7
91.0519,17
93.03367,287
93.09047,12
95.04943,396
95.08773,7
121.0292,442
121.07141,9
121.26273,5
121.28394,5

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02265,370
39.0477,5
44.99705,195
45.00999,24
45.20368,9
45.28857,22
51.02317,720
51.05645,12
65.03865,1000
65.06887,27
65.0831,9
65.10248,13
65.14473,19
65.32721,9
65.78298,23
74.01286,76
75.02353,131
77.03854,911
77.20283,20

Name: PHENYLPROPIOLIC ACID
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNERWVPQCYSMLC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C#CC(=O)O
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
44.99572,7
51.02368,11
68.99647,684
69.02883,13
69.21821,5
69.31204,5
69.36414,10
75.02299,7
77.03784,152
77.42784,8
91.05188,12
101.03779,13
102.04802,11
103.05349,416
103.09472,6
103.28344,5
105.03371,127
129.03297,1000
129.09245,7
129.14615,7
130.13148,10
147.01691,21
147.04348,816

Name: PHENYLPROPIOLIC ACID
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNERWVPQCYSMLC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C#CC(=O)O
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
51.022,96
51.03637,11
52.02463,11
65.03853,37
68.99704,595
69.04297,8
75.02301,19
77.03828,590
77.07115,10
91.05437,5
92.05607,17
101.03791,62
102.04437,25
103.05409,112
104.06224,28
105.03145,18
128.99965,17
129.0333,1000
129.07626,13
129.30585,7
129.38592,5
129.47806,5
147.04302,31

Name: PHENYLPROPIOLIC ACID
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNERWVPQCYSMLC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C#CC(=O)O
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
39.0233,10
41.00205,68
41.01417,7
44.99651,35
51.02247,770
51.04729,20
51.0606,14
51.13548,11
51.23086,8
51.41931,6
65.0381,38
68.99693,207
69.10682,6
74.01496,17
75.02227,821
75.06795,7
75.08084,9
75.46587,6
77.03827,1000
77.07124,20
77.21458,8
77.47198,6
89.03777,56
99.02363,17
101.03787,317
103.05223,47
129.03368,251
129.07508,5

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
125.05882,108
169.04705,1000

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
125.05882,108
169.04705,1000

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
51.0215,7
65.03796,10
77.03781,32
79.05236,15
88.97564,6
96.95664,11
107.04946,99
128.22723,12
135.04409,1000
135.08668,14
135.44442,6
153.05452,142

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
39.02218,19
41.1361,6
51.02147,32
67.05253,31
69.03209,19
77.03823,542
77.07182,5
77.1384,5
77.39768,5
79.05415,726
79.08857,12
79.20906,9
79.25799,7
83.0848,13
91.0521,41
105.01065,28
107.04792,238
107.31262,8
135.04401,1000
135.08597,16
135.11525,26
135.23856,11
135.63081,7

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.0225,38
41.03834,16
51.02228,431
51.04876,12
51.0611,8
51.52149,12
52.59216,11
53.03815,32
55.01661,14
65.03867,25
77.03838,1000
77.07129,16
77.1647,6
77.31566,10
77.42264,12
79.0537,176
79.08849,9
79.68206,5
94.04012,16

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
40.95874,6
53.02744,25
65.02616,55
67.96782,11
80.03705,1000
80.07102,23
80.09298,6
90.02051,63
92.01248,10
93.0199,40
95.03492,34
96.97165,30
97.97933,15
108.03127,574
108.07046,12
119.02252,25
120.00658,14
121.01448,804
121.05652,20
121.07275,16
121.39402,6
122.99877,7
136.02518,77
154.03523,923

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.01148,6
44.00087,5
52.00504,6
53.02696,64
59.99677,8
63.01102,9
65.0267,218
80.03692,1000
80.07109,32
90.02091,110
91.0291,6
92.01391,11
93.02018,96
95.0354,16
96.9715,7
108.0303,54
119.02214,84
120.00551,17
121.01453,340
121.05667,9
136.02539,8
154.03295,16

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
39.0126,291
39.67723,6
41.01548,53
50.00328,31
51.01155,29
52.00623,26
52.99257,6
53.02736,983
53.05552,22
54.02295,78
59.06103,9
63.01145,232
64.00577,289
64.01841,141
65.01424,27
65.02668,766
65.05734,16
65.30392,9
66.07894,5
77.02603,44
80.03681,1000
80.08181,15
80.26701,5
80.35804,10
81.02241,20
90.02102,120
91.02819,187
92.01296,147
92.21069,7
93.02043,109
93.54538,9
119.02069,18
121.01405,30

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
41.0385,28
57.06983,1000
57.09926,47
57.10958,42
76.03928,175
85.06486,40
86.09534,6
160.09637,9

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
41.03835,109
57.00541,5
57.06967,1000
57.09885,39
57.10979,37
76.03935,47
85.06301,5

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
39.02219,84
41.03851,1000
41.06291,32
41.0784,12
41.09171,7
41.11145,7
41.18292,5
55.05451,67
57.06933,757
57.09711,17
57.11019,12
57.13136,20
57.16535,5
57.28363,6
57.59957,13
58.18395,14

Name: GALLIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
53.04132,47
55.01925,18
69.03582,36
79.02082,20
81.03671,273
81.07197,5
81.71495,6
95.00983,10
97.03158,16
107.01563,447
107.05372,7
107.37926,5
109.03195,1000
109.08673,15
109.1308,8
109.15633,6
109.27245,7
109.60314,6
109.85069,5
111.04542,9
121.00728,6
122.95972,12
125.0267,416
125.19258,7
126.51833,7
127.04226,791
127.08448,15
128.11029,9
135.01243,111
139.00672,5
151.92768,14
153.02237,979
153.06913,10
171.03202,275

Name: GALLIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
51.02475,48
53.00427,14
53.04114,244
53.94037,17
55.02042,95
68.93698,7
68.99859,13
69.03606,128
71.1908,6
79.02087,197
81.03658,1000
81.07085,17
81.08507,14
97.0318,88
104.95877,10
107.01614,922
107.05614,15
108.02052,22
109.0319,481
109.07203,11
119.01231,14
120.95763,19
121.00808,8
123.01162,6
125.0271,278
126.03385,14
127.04403,42
135.01153,44
153.02093,163
171.0296,5

Name: GALLIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
39.02482,40
41.04087,60
43.01871,37
44.96408,11
44.99847,28
50.01758,35
51.02526,739
51.05318,13
51.06392,9
51.3722,6
52.03409,42
53.00435,52
53.04109,983
53.06927,20
53.23597,6
55.0205,337
55.0624,12
55.55604,5
56.96829,16
61.01297,11
62.98482,17
66.01432,11
68.99912,40
69.0356,113
79.02089,545
79.9469,7
80.02734,21
81.03653,1000
81.07249,12
81.20405,8
81.40754,9
81.48294,5
97.03186,79
104.95713,5
107.01604,65
109.03048,13
125.02935,8

Name: PHENOLSULFONIC ACID
Precursor_mz: 175.0059557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEPBITJSIHRMRT-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)S(=O)(=O)O
Formula: C6H6O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
34.99534,9
46.20405,12
51.05646,8
64.01083,6
65.04728,399
65.08276,7
88.0302,29
88.04934,6
90.49134,30
90.7095,6
93.04304,1000
93.09453,8
93.18172,6
93.28558,19
93.73598,6
94.05044,646
94.08846,13
94.10302,10
94.34197,6
95.05887,127
98.00257,60
98.16033,20
98.76025,17
109.03765,306
110.44696,7
115.94564,72
117.03577,5
118.93444,75
130.96741,10
157.00525,794
157.05166,12
157.07364,11
157.1649,11
157.41329,5

Name: PHENOLSULFONIC ACID
Precursor_mz: 175.0059557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEPBITJSIHRMRT-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)S(=O)(=O)O
Formula: C6H6O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
39.02933,56
58.99662,138
59.02452,6
65.04698,989
65.09116,9
65.45896,24
65.61649,9
65.65027,17
66.29069,14
77.0468,65
90.49509,59
93.04206,1000
93.08006,16
93.17837,14
93.37972,11
93.65531,8
93.72589,6
94.05051,648
94.10302,26
94.12325,11
94.33575,6
94.60652,6
94.66339,13
102.94032,28
109.03907,149
109.27491,7
109.43118,7
110.04397,59
116.91601,30
122.57507,18
150.95903,18
157.0081,24
157.27818,11

Name: PHENOLSULFONIC ACID
Precursor_mz: 175.0059557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEPBITJSIHRMRT-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)S(=O)(=O)O
Formula: C6H6O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
39.02938,235
39.05321,6
47.00267,58
50.97911,75
51.03038,38
51.48237,27
53.00963,10
65.04677,1000
65.07734,17
65.09961,7
65.20058,10
65.2946,8
66.05452,316
66.08737,9
72.94438,56
78.97497,47
78.99221,50
79.02961,32
81.0417,115
94.04982,149
94.06932,8
94.49443,13
116.91651,26
151.90923,6

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
197.08014,1000

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
105.00494,1000
105.04397,37
111.07988,371

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
93.01224,9
95.03822,33
95.08257,36
97.9622,8
109.0596,23
137.05314,1000
137.1152,14
137.957,10
139.99291,16
165.03294,8
183.05628,607

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
66.0396,124
66.05621,9
79.046,51
94.03687,66
97.05759,34
113.04347,121
119.03909,26
122.02981,122
122.06069,10
137.05252,1000
137.11317,22

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
51.01695,197
65.03232,216
66.04153,474
66.07657,21
77.03282,244
77.23622,86
81.02644,114
94.03409,1000
94.08187,7
94.34142,13
122.02946,284
122.09525,10
122.32609,42
137.05251,153

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
51.02399,13
77.0395,17
79.05561,45
107.05062,1000
107.09085,31
135.04566,52

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
51.02344,65
77.03993,317
77.07282,7
77.16407,5
79.0558,493
79.09005,12
107.05093,1000
107.08955,19
107.10542,22
107.15254,7
107.28545,10

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
51.024,284
53.03809,9
77.04016,1000
77.07297,26
77.14002,6
77.17706,6
79.05484,136
107.04889,51

Name: 3-METHYLADIPIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
41.03894,6
55.01667,9
55.0557,40
69.07082,1000
69.10213,32
69.43464,5
73.06562,501
73.09824,11
73.11892,6
79.05505,17
81.07032,25
97.06513,307
97.58808,7
97.76669,8
115.07635,734
115.11754,19
115.1334,8
115.23705,6
125.0605,764
125.10075,15
125.1193,10
125.38816,7
125.5828,6
143.07215,233
143.11773,8

Name: 3-METHYLADIPIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.03892,204
41.06346,5
43.01699,18
45.03344,14
55.0167,15
55.05514,74
67.05398,15
69.07071,1000
69.10199,24
69.12231,7
69.41731,7
69.5998,7
73.06578,320
73.09833,6
79.05439,19
97.06511,107
115.07677,21
125.05895,33

Name: 3-METHYLADIPIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
39.01441,5
39.02326,78
41.03897,1000
41.06339,30
41.09762,6
41.20168,7
41.23279,5
43.05629,32
43.1169,11
45.03434,185
55.05498,580
55.08359,14
58.04195,52
69.0707,153
69.23543,8
69.28111,7
73.06463,189
77.03771,17

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
43.03076,31
44.05068,12
46.06699,491
46.09298,12
57.04686,1000
74.0735,371

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
43.03079,104
44.05102,25
46.0671,183
55.0304,11
57.04694,1000
74.07344,26

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
42.02257,61
43.03036,1000
43.05727,20
43.06412,14
43.09767,5
43.10223,6
44.03822,30
55.03045,53
57.04714,561
57.07577,6
57.21484,8
57.47532,7
57.70472,9

Name: 4-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03921,201
43.01693,41
55.01776,207
55.05347,86
57.03276,49
69.07044,1000
69.10207,24
69.15696,15
69.23246,8
69.26392,5
77.03748,54
79.05352,174
80.99955,30
81.07076,50
97.00437,28
97.06597,213
125.05839,82

Name: 4-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
39.02332,29
41.03905,1000
41.07237,9
41.20226,18
55.01766,61
55.0558,217
55.07077,15
55.08366,11
56.96695,27
67.05491,8
68.99825,23
69.03276,23
69.07051,390
69.11362,9
77.03891,167
77.05902,5
77.77237,7
81.06749,8
97.06445,99

Name: 4-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
39.02323,1000
39.03612,60
41.03973,751
41.05675,60
41.06947,26
51.02681,44
51.14786,23
51.56971,84
55.05342,534
55.08108,17
77.03925,562

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
55.92032,35
85.06082,265
107.14881,299
123.08068,1000
123.12314,42
169.05117,732

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
97.97095,1000
98.008,82
121.04225,174

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
78.77827,1000

Name: TIGLYL GLYCINE
Precursor_mz: 158.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.05629,350
55.08422,10
55.10319,7
83.05179,1000
83.08653,36
130.08823,6
140.07207,7

Name: TIGLYL GLYCINE
Precursor_mz: 158.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
39.02482,14
53.04079,9
55.05618,1000
55.08489,34
56.94199,5
83.05171,209
83.08679,6

Name: TIGLYL GLYCINE
Precursor_mz: 158.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
39.02462,35
42.03244,24
53.04003,80
55.05625,1000
55.08509,26
55.10318,8
115.05571,15

Name: ACONITIC ACID
Precursor_mz: 197.0056559
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
155.89902,1000
197.00778,983

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
67.04493,6
115.0583,8
132.08273,15
160.07892,1000
160.14599,39
177.10604,10
201.10894,6
202.08945,46
219.11695,53

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
54.03542,6
67.04377,14
78.03609,10
105.0726,13
115.05724,56
117.06164,32
132.08458,102
133.05417,5
133.0681,10
141.05817,8
142.06733,33
143.07709,10
148.07766,8
159.07246,8
160.07879,1000
160.1274,37
184.07866,10
202.08982,10

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
43.02038,5
51.02429,11
53.04012,7
54.03537,22
55.02048,14
65.04081,40
67.04472,22
77.04144,141
79.05735,90
80.05291,14
89.04056,55
90.04958,31
91.05684,79
94.0441,52
102.0502,9
103.05764,94
104.05211,36
105.07274,243
106.06701,21
107.05106,18
112.92023,12
113.04237,7
115.05738,1000
115.09822,27
116.0521,27
117.06038,547
117.10078,15
117.42802,8
128.05043,6
128.06231,8
128.41225,5
130.06848,74
131.05206,46
131.07608,59
132.04791,56
132.08396,239
132.12752,6
133.05739,100
134.06366,19
140.05508,36
141.06025,38
142.06804,92
143.07536,73
143.35704,6
144.05058,30
145.05542,5
158.06349,41
159.07176,189
160.07894,228
160.12548,6

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 265.118283
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
83.0634,14
84.04751,128
91.05727,60
101.07431,32
102.0578,8
129.06933,130
130.05352,1000
136.07937,130
147.08036,114
219.11598,11
220.10311,12
247.11257,37
248.09652,37
265.12348,69

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 265.118283
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
56.0525,12
65.04159,6
83.06339,48
84.04737,468
84.08222,16
84.10691,5
91.05739,278
91.09349,11
101.07401,37
102.05872,29
129.0696,62
130.05342,1000
136.07945,108
147.08077,56
202.09013,9

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 265.118283
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
41.04056,59
56.05222,114
65.04151,40
83.0636,59
84.04746,1000
91.05756,784
91.09448,33
102.05685,6
130.05349,70
136.0782,10

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.01934,196
59.05165,12
71.05071,48
73.02949,11
85.03035,10
85.06658,32
99.04681,1000
99.08424,31
99.09873,24
101.0295,10
113.06233,71
141.05777,135

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
41.04011,18
43.01955,372
43.04488,9
43.05455,6
53.04012,23
55.01976,28
59.05114,7
67.0576,25
71.05057,66
72.05504,8
73.0293,33
81.03488,23
85.03089,216
85.06671,34
99.04676,1000
99.09836,23
99.70585,5
113.06291,35

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
41.04023,54
43.01958,1000
43.05534,33
43.29199,9
44.99804,25
45.03509,64
53.04065,195
53.06927,5
53.61235,7
55.01993,16
57.03614,16
67.05725,41
71.05162,32
85.03109,226
86.03347,16
99.04706,323

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
65.04071,14
92.05141,8
120.04619,8
138.05744,24
148.04269,389
148.08978,9
166.05273,1000
166.10246,40
166.16066,5
166.17477,6
166.20792,6
184.06366,296

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
53.0396,11
65.04138,17
77.04145,8
92.05182,48
94.06955,5
102.03683,5
104.05172,5
110.06436,10
120.04694,30
122.0257,5
130.03123,12
136.04139,6
138.05779,102
148.04227,1000
148.08826,37
166.05337,244
166.11959,6

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
39.0246,48
41.0281,14
41.03991,18
51.02478,99
51.03908,6
52.02204,7
53.00333,42
53.04097,112
54.01241,18
55.05683,24
62.01764,10
63.0252,81
65.04092,1000
65.07142,29
65.09196,7
66.0359,77
67.01945,18
67.04423,70
68.05296,20
69.03466,20
70.03175,28
76.02166,10
77.00395,14
77.03984,34
79.021,45
80.05257,93
81.02243,9
81.05983,18
82.06662,50
91.04451,7
92.0524,192
93.03624,7
93.05817,13
94.06912,7
95.03683,12
96.04699,73
102.03657,8
106.03045,7
108.04539,20
109.01798,17
109.05478,54
110.06255,39
120.02487,7
120.04694,85
122.02653,91
130.03125,12
136.04243,15
138.05677,21
148.0437,128

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
117.05962,9
119.05059,7
146.04736,6
146.06261,1000
146.1085,40
147.06693,17
192.06842,125

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
91.05697,27
117.05934,13
118.06759,67
119.05251,59
128.05188,15
146.06244,1000
146.10805,38

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
39.02438,10
51.02381,19
53.00381,19
55.01847,6
65.04069,194
75.0235,24
76.02191,6
77.04048,89
78.03775,27
78.04764,16
79.04527,7
89.04007,24
90.04804,49
91.05636,1000
91.0938,35
91.10678,27
92.05363,33
101.04033,33
102.03708,17
103.05679,10
104.05127,22
105.06014,10
106.04231,7
116.05238,74
117.04042,7
117.0598,496
117.1012,13
118.06768,284
119.05188,242
120.04848,9
128.03101,7
128.05239,107
130.06753,5
133.05538,44
144.04467,9
145.05613,26
146.06261,408
176.03601,11

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
57.04708,37
69.04628,17
81.04708,7
110.07464,6
112.05323,27
140.04874,26
142.06438,36
153.07737,9
169.07519,189
179.00472,14
197.01444,9
197.07005,1000

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
42.03543,58
43.04475,8
55.0303,13
56.03839,20
57.04697,759
57.07556,22
57.4621,5
67.03106,19
69.01071,12
69.04695,183
83.03262,5
83.05077,10
83.06091,25
84.05832,16
85.04182,33
90.98649,8
95.02683,43
97.0426,29
108.42696,7
110.07342,29
111.01931,12
111.04444,16
111.05799,13
112.05365,178
123.02264,16
124.05174,6
126.06843,21
128.04675,20
135.01533,12
136.05482,8
137.07443,16
138.05686,9
140.04934,78
141.07891,16
142.02156,7
142.06446,220
151.00962,12
152.04946,19
153.08083,15
160.99317,18
169.07524,1000
169.14286,25
169.22275,5
169.26573,7
169.55945,6
179.00429,26
182.04671,20
182.82751,6
196.99328,6
197.06969,700

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
40.01866,8
42.03526,148
43.03058,12
44.01378,5
53.01475,31
55.03073,18
56.03854,32
56.96581,22
57.04674,1000
57.07556,34
57.08882,19
57.53047,6
58.02995,7
58.13881,6
67.03119,107
68.03896,7
69.02265,8
69.04646,90
71.02327,5
80.0274,6
80.96605,8
81.0349,11
81.04667,11
83.02763,33
83.06056,11
84.05742,32
85.04047,12
94.04304,13
95.02683,22
110.0361,15
111.02202,11
112.0531,24
124.05169,14
142.06428,36

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.03977,11
103.05555,48
131.04972,1000

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
77.03963,56
102.04708,8
103.05519,687
103.0942,30
131.04973,1000

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
51.02418,38
77.03968,1000
77.07315,42
102.04668,40
103.05516,911
103.09423,40
131.04984,40

Name: INDOXYL-BETA-GLUCURONIDE
Precursor_mz: 332.0740698
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUYNOZVWCFXSNE-BYNIDDHOSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Formula: C14H15NO7
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
152.08067,9
156.0448,1000
156.09183,21
156.32761,7
156.47245,6
156.65664,5
156.94381,7
157.02636,5
181.01403,103
199.02469,370
199.07442,6
332.0757,201

Name: INDOXYL-BETA-GLUCURONIDE
Precursor_mz: 332.0740698
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUYNOZVWCFXSNE-BYNIDDHOSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Formula: C14H15NO7
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
79.0581,47
156.04402,1000
156.10715,5
156.40014,23
156.7972,30
181.01425,83
199.0224,423
199.07592,10
199.38195,16
200.06744,25
216.05468,116
256.11796,21
274.12981,38
314.06808,68

Name: INDOXYL-BETA-GLUCURONIDE
Precursor_mz: 332.0740698
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUYNOZVWCFXSNE-BYNIDDHOSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Formula: C14H15NO7
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
55.02045,206
104.35183,82
112.04542,599
116.0538,1000
146.06123,931
146.08594,141
164.06183,547
192.83548,305
199.9742,373

Name: 5-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)C(=O)O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
63.02157,7
80.04861,41
108.04327,164
136.03754,1000
136.09832,31
136.11134,15

Name: 5-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)C(=O)O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
53.03784,76
63.02175,71
65.03743,17
78.03254,27
80.0486,584
80.08268,12
90.03262,251
90.06864,5
106.02741,91
108.04323,1000
108.09785,20
109.04728,9
136.03794,562
136.09841,10

Name: 5-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)C(=O)O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
39.02199,94
44.01098,15
51.02129,74
53.03783,654
53.07618,15
54.03289,68
58.06423,9
63.02185,1000
63.05171,27
63.07103,6
64.01725,102
78.03281,69
79.03788,7
80.04847,602
80.08254,14
80.21431,10
90.0324,302
90.06924,7
92.02382,7
107.03426,8
108.04365,40

Name: HYPOTAURINE
Precursor_mz: 110.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
SMILES: C(CS(=O)O)N
Formula: C2H7NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
46.99404,28
54.03411,31
60.98758,14
61.9921,34
62.98178,142
62.98864,96
63.22433,6
66.01927,262
66.29671,5
66.35651,13
68.02224,29
68.93363,24
68.98254,1000
69.01454,18
69.11561,12
69.4019,17
69.56638,9
78.0137,14
81.93713,111
82.49167,109
82.51441,7
82.52691,6
92.02543,15
92.04896,83
92.98805,29
93.03177,97
93.05161,9
96.98685,53
100.959,18
103.2235,10
110.013,19
110.03463,93

Name: HYPOTAURINE
Precursor_mz: 110.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
SMILES: C(CS(=O)O)N
Formula: C2H7NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
33.68361,16
36.01354,16
39.73541,14
45.74477,13
46.99444,107
48.00237,65
48.01669,7
55.93484,201
59.21249,6
62.98196,142
63.94295,67
64.926,31
65.03914,103
65.06868,7
66.01802,11
66.13433,12
66.19482,12
66.98405,65
68.02364,45
68.04811,55
68.05531,45
68.95154,50
68.98217,1000
69.01431,21
69.38453,24
69.98623,28
72.93681,46
74.47815,80
74.9808,12
81.9366,142
81.95705,16
82.0652,74
82.94156,54
83.0622,18
91.90281,44
99.00315,39

Name: HYPOTAURINE
Precursor_mz: 110.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
SMILES: C(CS(=O)O)N
Formula: C2H7NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.73772,795
42.0325,106
43.75285,56
44.9926,841
47.53634,19
47.96623,355
51.02364,496
55.9347,1000
55.96234,24
57.74751,78
59.93037,243
59.95498,20
60.9866,56
64.1249,52
64.98524,472
65.0151,34
68.95291,851
80.62552,44
81.93812,118
91.0524,259
91.07163,44
96.74785,19

Name: SELENOMETHIONINE
Precursor_mz: 198.0027759
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
SMILES: C[Se]CCC(C(=O)O)N
Formula: C5H11NO2Se
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
56.07196,641
56.10052,13
57.02032,8
69.05643,34
84.06942,20
88.99315,9
93.99999,42
98.14069,8
102.08302,294
102.11066,11
102.13857,6
102.3773,11
108.37046,12
108.98251,268
109.02094,6
109.23146,19
120.98146,27
122.99964,28
135.00131,20
135.9469,33
147.98815,40
149.94299,47
151.97936,44
152.02709,384
152.08637,5
152.33071,19
152.48084,7
153.00882,11
154.93509,6
156.93183,53
156.98864,10
163.0316,16
179.93507,65
181.00764,1000
181.05916,21
181.70965,28
182.60084,15

Name: SELENOMETHIONINE
Precursor_mz: 198.0027759
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
SMILES: C[Se]CCC(C(=O)O)N
Formula: C5H11NO2Se
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
46.04931,60
50.73355,15
53.0619,89
55.95488,6
56.07226,1000
56.10052,13
56.41539,19
57.54627,20
58.05892,78
58.08525,5
69.71344,7
74.04907,121
74.08565,135
80.06104,47
84.06985,6
84.3722,13
85.05362,86
85.96929,18
92.94861,41
94.96583,51
102.0813,115
102.14559,6
102.24394,9
107.98583,15
108.98223,644
109.02094,9
116.94015,7
134.92539,16
135.00011,194
135.94764,8
136.00842,9
138.99073,5
149.08476,16
149.9388,9
152.0274,17
152.13482,85
153.06955,38
162.94791,43
181.00717,143

Name: SELENOMETHIONINE
Precursor_mz: 198.0027759
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
SMILES: C[Se]CCC(C(=O)O)N
Formula: C5H11NO2Se
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
44.06948,19
56.07219,1000
56.10052,13
56.11354,9
56.42339,11
56.95768,32
57.057,62
65.98992,19
67.06464,63
72.96058,41
72.97068,10
74.04901,36
79.93909,50
80.94836,109
82.96576,96
91.56301,23
92.95125,61
93.95245,31
94.9503,10
94.97199,5
96.06675,40
104.98845,30
106.9667,164
106.98804,20
108.98287,524
109.02131,8
115.02211,34
119.97823,32
125.97768,5
132.98697,26
133.93014,127
135.93529,31
143.15017,10
162.95337,52

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
38.8967,45
49.3356,84
96.12366,134
111.70879,106
119.8166,78
153.8229,178
188.43821,39
262.49025,459
264.04425,268
282.91152,279
329.24461,119
356.73035,140
360.08435,133
380.97228,465
398.80264,153
407.84725,621
420.82795,136
424.85488,133
429.80936,230
430.71206,73
442.83437,473
442.92702,140
443.1538,726
452.83076,347
452.85512,577
454.77889,168
454.84579,28
470.81963,389
470.88451,324
472.24405,153
488.91705,128
489.11663,1000

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
33.7523,392
37.42391,47
38.22135,134
44.02437,111
50.9075,143
56.26003,71
61.9197,60
83.43992,125
97.91636,56
114.13497,102
173.15404,360
192.8569,62
198.71547,72
262.2856,295
264.04425,152
298.73237,45
301.61605,178
323.90709,45
328.9101,615
344.99557,98
355.81351,684
355.83901,98
379.78709,308
396.81672,1000
396.85514,108
406.86238,561
415.90673,187
435.82766,479
443.87089,109
452.80923,796
462.21972,454
470.70135,639
470.78256,163
471.11434,163
471.17468,267
481.17579,107

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
43.09125,80
50.60796,34
53.10754,40
56.20271,51
76.37767,213
84.95874,121
85.01364,49
99.0431,228
128.79532,136
163.69425,474
170.93464,79
172.86185,176
175.7749,68
184.07092,88
190.48984,151
190.59078,96
222.13985,96
253.40312,40
288.39737,40
290.91773,1000
292.80844,218
294.81178,833
306.76968,658
306.816,79
317.15739,96
318.56056,235
318.77988,97
338.81533,345
343.326,40
350.84088,482
350.88074,68
394.08444,147
396.3984,34
396.84421,82
399.81527,430
410.52445,136
436.76915,57
453.16624,494

Name: 3'-CMP
Precursor_mz: 324.059127
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
112.05081,1000
112.09114,20
213.01767,14
231.97125,5
264.02172,5
324.05703,6

Name: 3'-CMP
Precursor_mz: 324.059127
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
62.0185,9
69.03238,8
85.02855,18
95.02276,14
97.02619,28
98.98356,25
112.05073,1000
112.09095,20
112.1185,6
112.47812,5
113.05286,11
176.08844,7
278.06488,9

Name: 3'-CMP
Precursor_mz: 324.059127
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
41.03795,12
52.01735,19
62.01836,11
67.03088,6
68.01219,21
69.03423,23
69.04432,63
71.02383,12
80.97167,5
85.02794,23
94.04072,51
95.02315,90
97.02789,7
98.98449,36
112.05097,1000
112.10638,8
124.99883,7

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
136.06492,204
136.19739,6
178.07475,11
232.08203,27
254.8295,10
270.3521,12
288.9021,7
312.05065,54
328.42204,11
330.06248,1000

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
97.03132,62
98.98638,21
136.0437,36
136.0648,1000
136.10794,13
136.12757,8
136.70405,9
176.99649,13
178.07465,7
204.09383,25
208.83131,5
214.07505,24
232.08378,68
250.09825,22
271.8884,9
312.0533,47
312.96613,6
329.90361,16
330.0629,170

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
41.03989,21
51.02444,20
69.03534,42
69.19893,7
80.97458,7
85.04343,11
94.03958,11
94.71193,13
97.03084,49
98.98582,88
119.03762,97
136.0644,1000
136.12768,12
136.13988,6
136.16421,6
136.35485,7
148.06451,35
148.79441,8
162.08137,13
169.05135,15
174.07816,23
176.09107,7
204.08848,11
249.83981,9

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 57
84.95814,430
84.98288,21
85.00487,12
88.32033,16
97.25797,74
127.06023,1000
127.08584,49
127.1208,25
127.45794,63
128.05868,30
152.04237,231
176.11779,53
177.08959,208
177.1133,20
213.91088,75
213.97645,11
217.15479,32
225.81627,22
226.90056,202
234.89747,285
235.76623,37
259.00461,331
262.88221,43
267.06779,65
274.89427,342
274.94619,215
274.98758,12
279.81199,30
279.87073,163
279.91009,108
280.89284,109
291.93952,341
292.89516,401
292.94689,14
293.0599,116
302.8732,196
302.89643,429
303.30214,293
318.334,20
319.51924,30
320.85608,442
320.92,548
320.95784,34
321.07393,45
321.20468,72
321.26073,25
321.87372,227
322.04015,242
322.3242,123
323.11166,61
335.745,11
337.12166,20
338.80808,132
338.834,215
338.88059,322
338.89804,333
339.05789,135

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 48
69.07021,624
80.9482,384
100.46054,177
102.80402,28
110.03448,868
111.09979,37
124.04917,598
127.0647,274
131.58238,24
132.78887,77
134.92332,59
134.94373,241
135.00026,20
137.96044,306
174.43674,52
176.47572,73
188.04247,148
191.84736,538
197.02067,262
206.05634,102
207.88039,193
210.98176,142
210.99914,46
224.91384,249
240.92729,615
240.98313,31
245.16839,70
248.36307,603
248.89297,474
248.92045,48
256.87772,352
272.89323,94
274.8929,369
274.9559,362
279.359,1000
279.39874,78
279.86476,341
284.87936,48
288.89916,483
292.918,336
294.86505,89
296.83173,30
303.87968,527
303.93629,49
304.07694,52
320.87872,396
320.91624,42
323.43181,302

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
31.29176,13
57.69467,11
69.08975,24
81.22189,14
93.30726,5
96.04531,43
97.02909,325
97.06515,9
97.10333,7
98.54036,7
100.96967,6
110.03499,1000
110.07311,36
114.09045,134
115.12792,17
120.01139,114
120.95264,56
132.8129,11
168.73828,8
170.86358,72
170.96191,15
171.80461,49
171.85904,118
173.87321,150
178.91235,52
185.00995,62
188.90601,86
189.86255,80
204.88033,49
216.93945,152
217.86325,155
222.91202,31
230.88774,117
232.10977,9
233.89441,99
238.87095,66
238.90313,7
249.8368,39
255.06132,65
256.84413,119
259.65273,7
264.86776,70
266.89298,173
267.11505,22
284.89055,228
296.60991,8
335.16672,59

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 392.1849827
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
57.07238,23
101.06285,41
101.08317,7
111.07978,29
116.12738,5
116.14236,9
124.08544,12
130.05023,20
144.01371,74
144.03532,7
149.02652,122
150.02917,23
160.11622,258
160.18412,5
162.02405,53
167.03399,26
207.10148,23
246.1176,1000
246.17739,14
246.20023,7
246.3199,11
246.64761,10
246.69088,10
247.70156,6
256.09019,17
261.74759,7
261.8885,6
263.14468,382
263.79787,12
271.14558,6
312.00754,35
317.15561,76
329.44203,6
345.85399,34
357.20237,8
373.97158,25
374.18135,11
374.88158,45
375.16274,8
391.98852,6
392.10306,8
392.18821,856

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 392.1849827
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
59.16223,11
69.07107,25
72.04576,46
84.04686,149
85.10195,58
88.04107,45
90.97701,24
97.06851,23
99.0489,34
101.06412,82
102.05671,14
109.06745,10
111.07973,7
116.01884,34
125.09751,32
128.03736,31
129.06603,114
129.08908,6
130.05146,187
130.44281,15
131.46073,9
143.08948,11
144.0141,287
144.05958,10
144.1138,8
149.02411,265
150.02501,48
160.11933,466
160.16345,5
161.22904,5
161.99817,27
162.02437,851
162.08894,7
162.43154,9
162.63025,5
167.03846,21
170.13425,34
176.15484,37
183.1122,13
189.09765,46
189.50055,10
211.07333,12
217.13643,9
228.1303,20
246.1185,1000
246.19894,6
246.29275,11
246.39625,8
246.74545,13
246.88738,14
247.10036,10
256.08936,6
263.14481,33
278.91686,16
299.14503,60
314.97816,23
317.15608,133
324.05691,22
328.22191,42
329.14842,40
339.20317,22

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 392.1849827
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
30.03375,66
30.04772,7
43.04249,72
43.05615,490
43.07435,13
43.0902,10
57.07136,375
58.99588,162
61.01143,33
73.0122,15
74.00665,56
74.79303,6
76.02407,209
76.03961,29
76.17877,7
76.32443,16
79.05603,63
81.07315,82
84.0461,378
84.13414,8
85.10118,64
86.99162,166
87.02658,42
94.06177,17
96.04523,84
99.24152,13
115.05897,81
116.0178,1000
116.05998,17
116.24968,6
116.60762,13
121.02866,96
121.05415,10
121.07635,8
129.06539,9
142.39238,14
142.98151,12
143.09324,114
143.13936,8
143.31894,20
144.01137,254
144.04977,7
144.97863,6
145.1045,88
149.02479,312
149.06954,10
150.03052,64
160.11857,334
162.0249,208
186.99161,55
189.09889,53
209.98695,27
218.12604,41
235.8349,58
268.01396,41
278.9713,16

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
43.02215,40
43.03368,26
44.05457,18
46.034,54
46.22608,10
60.06121,205
60.09215,5
69.01542,8
70.03488,31
71.03299,15
73.79435,7
74.03087,144
86.04279,7
86.07854,117
88.04603,525
88.09512,12
88.12447,5
98.04209,85
99.02458,25
112.05848,58
116.04796,185
130.06917,152
131.0527,111
134.0529,356
134.0966,7
140.05171,12
158.06303,233
176.0747,1000

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
43.02242,401
43.03372,191
43.04642,19
43.06439,7
43.1762,5
44.01782,90
44.05447,169
44.08046,9
46.03325,242
60.06068,160
70.03492,539
70.07848,11
70.2501,12
71.02131,36
72.24741,7
74.03005,644
74.0752,8
74.09913,5
74.2278,10
74.36257,13
86.0777,309
86.60452,7
87.06109,50
88.04626,1000
88.08182,17
88.1049,7
88.15265,17
88.28704,6
88.53922,10
98.0414,207
99.01433,81
99.0242,55
100.11234,6
112.04316,49
112.05734,219
112.09319,7
112.46618,18
116.04133,74
116.05364,93
116.12404,15
116.16628,18
116.83758,5
117.02555,13
130.06843,140
131.05216,39
134.05138,27
140.05289,31
148.01624,7
176.07401,114

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
42.0377,58
43.02223,1000
43.0341,561
43.05588,27
43.59965,13
43.64325,11
44.0173,64
44.05438,189
44.07815,6
46.03273,152
53.00713,109
55.02406,40
60.11381,20
69.01411,88
70.03501,164
70.37619,23
71.01825,48
71.03057,30
74.02935,295
74.06116,9
74.20385,8
95.0296,6
116.05025,17

Name: 3-HYDROXYKYNURENINE
Precursor_mz: 225.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCKPUUFAIGNJHC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
Formula: C10H12N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
46.03142,34
50.86216,5
56.94439,65
64.6121,8
71.01463,29
74.02506,88
74.18782,7
91.05378,47
92.05124,60
99.01081,38
99.02021,9
110.06225,1000
110.11869,11
110.19219,7
110.22629,7
110.31615,6
134.90985,36
136.04158,133
144.04739,75
152.07298,366
152.11885,12
152.14022,10
152.20887,9
152.82251,12
161.07713,48
162.05744,760
162.1077,13
162.12517,8
162.46749,8
162.94174,11
166.0544,315
166.20916,21
169.80268,10
179.08107,26
180.06911,138
183.58324,17
190.05221,113
190.20965,10
192.95658,64
192.98489,6
206.9872,10
207.07775,61
208.06302,951
208.11264,12
208.25893,11
208.44951,10
208.93662,6
222.58261,11
225.09298,211

Name: 3-HYDROXYKYNURENINE
Precursor_mz: 225.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCKPUUFAIGNJHC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
Formula: C10H12N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
43.02001,35
46.03059,29
53.00416,52
58.14081,6
65.04062,58
74.0264,139
74.3255,14
80.01612,30
82.07879,9
92.05135,15
99.01026,311
99.02956,27
99.04785,5
106.06589,50
109.05386,20
110.06204,1000
110.10102,12
110.11639,8
110.20833,13
117.03596,30
119.05938,15
120.04634,39
120.59985,12
134.06246,257
136.04226,176
138.05489,41
138.96688,25
138.98416,6
144.04758,7
144.29792,12
148.04128,66
149.02915,17
152.07326,72
152.25225,10
160.94079,72
161.04923,71
162.05765,409
162.11779,12
162.19743,6
163.06152,8
166.05282,87
166.26293,10
166.70678,13
172.04383,110
178.94937,41
180.06935,89
188.4168,10
190.05188,464
207.11219,6
208.05959,24
208.37928,12

Name: 3-HYDROXYKYNURENINE
Precursor_mz: 225.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCKPUUFAIGNJHC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
Formula: C10H12N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
43.02025,374
43.03375,18
43.10996,8
44.99298,51
45.01393,6
53.00543,149
55.01984,16
65.04068,563
65.29272,36
74.02592,565
74.13515,14
79.02559,63
79.05663,151
79.08453,11
80.05121,215
89.03981,415
89.06861,26
92.0523,1000
92.09114,12
103.05665,134
105.03429,15
105.56912,34
106.06602,108
106.08569,9
106.39671,5
107.05119,347
108.04778,832
108.09026,14
110.06214,423
116.05299,329
116.13275,19
116.93515,110
116.98148,6
117.03318,216
120.04639,156
120.95308,38
122.95002,188
131.03927,41
132.90398,151
134.0637,559
134.70408,16
135.46333,24
136.04235,669
136.08888,10
144.04359,35
148.04205,150
160.92186,126
162.05875,755
162.12664,10
162.80053,6
190.05633,45

Name: 3-AMINO-5-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
61.01258,9
65.03988,46
68.01506,21
79.02235,10
80.04976,7
81.03494,10
82.06682,17
92.05101,150
93.00722,20
93.0351,96
108.0455,57
109.05359,25
110.06207,107
115.00388,11
136.04076,114
137.02455,6
152.99883,9
154.0519,1000

Name: 3-AMINO-5-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
41.03938,11
43.01899,24
48.00369,17
53.03872,82
61.48842,5
63.99937,44
65.03994,913
65.0704,18
65.11264,8
65.14605,6
67.04418,5
67.05593,15
68.01458,496
68.04612,9
68.99755,42
69.03352,13
69.93736,15
70.95944,7
72.93843,8
79.02195,10
80.05133,244
80.10077,6
81.03466,1000
81.06966,14
82.06611,60
84.04447,10
88.90749,10
90.90378,22
92.00836,5
92.05103,780
92.10384,10
92.20734,6
92.33414,8
93.00622,11
93.03472,335
93.05722,37
93.08693,6
93.96744,12
95.01639,18
95.03782,7
95.17709,10
107.97415,9
108.04665,769
108.0974,8
108.19812,5
108.35358,6
108.70196,8
109.0296,10
109.05375,209
110.06228,281
110.10399,5
119.0149,14
132.94098,20
136.04046,438
136.08775,6
137.02489,224
148.97215,20
150.92921,7
153.04241,12
154.02737,22
154.05185,741

Name: 3-AMINO-5-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
38.00207,46
38.0145,5
39.02436,157
40.01753,8
41.00416,22
43.01938,14
44.99713,17
46.99616,77
51.02358,35
52.03288,12
52.94727,21
53.00542,38
53.03944,799
53.06319,30
53.08601,6
53.22947,5
53.2862,6
55.01983,23
55.93371,14
60.98792,70
63.0257,28
63.0343,8
65.03997,705
65.08405,8
66.04664,39
67.04302,46
68.01452,1000
68.04662,14
68.9991,246
70.03002,19
79.0191,9
80.05138,158
81.03463,901
81.07114,7
82.04393,52
90.01187,13
90.9802,8
91.02005,105
92.05096,54
93.05969,21
108.04511,50
109.05383,34
153.04204,46

Name: 10-HYDROXYDECANOIC ACID
Precursor_mz: 189.1485205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCCO
Formula: C10H20O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
43.01728,45
45.03344,58
55.01749,70
55.05468,165
57.03218,39
57.06917,100
67.0549,124
67.52412,13
69.03363,7
69.06993,1000
69.10138,14
69.1148,6
73.06711,44
79.05482,80
79.07322,6
81.06942,197
83.0493,49
83.08471,205
83.24078,8
83.42382,8
85.0658,54
91.05173,26
93.06947,148
93.14795,14
95.08485,208
97.06403,194
97.10096,22
97.11413,8
101.05953,83
107.08517,210
107.12564,6
107.46772,6
107.76311,8
109.10222,44
111.08249,25
111.11561,139
135.11739,641
135.16178,16
135.20677,7
135.35252,8
153.12714,558
153.17593,9
171.13933,40

Name: 10-HYDROXYDECANOIC ACID
Precursor_mz: 189.1485205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCCO
Formula: C10H20O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
39.02299,75
41.03832,223
43.01713,151
43.05419,54
55.01749,52
55.05411,742
55.09327,14
55.34116,16
55.51428,16
55.91906,10
57.03263,104
57.0693,66
57.19444,20
57.54699,18
59.04861,23
67.05481,44
67.0828,5
69.06988,1000
69.10133,20
69.30975,14
69.6284,6
69.77599,8
69.82824,13
70.07243,38
71.04885,117
77.03975,71
79.05469,133
81.07047,113
83.04605,17
83.08503,137
87.08066,8
91.05178,31
93.06966,200
95.08683,51
95.96155,6
97.06445,193
107.08539,163
107.28773,11
109.09882,46
110.09956,18
115.05339,19
115.07574,19
135.11606,252
135.14071,21
135.16186,7
153.12611,58

Name: 10-HYDROXYDECANOIC ACID
Precursor_mz: 189.1485205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCCO
Formula: C10H20O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
39.02296,128
39.04636,5
41.03861,887
41.05863,32
41.10958,7
41.13632,19
43.01631,98
43.05464,67
43.36529,23
53.03769,232
55.05446,1000
55.08297,43
55.09572,12
55.18104,8
55.21711,7
55.41356,5
55.42391,8
55.54297,12
59.04986,55
65.03831,106
66.04771,45
67.05491,89
69.06965,147
73.06214,17
77.03942,114
77.69808,5
79.05503,151
81.07008,88
91.05488,8
93.06889,98
105.068,37

Name: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 566.3816304
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MLKLDGSYMHFAOC-AREMUKBSSA-N
SMILES: CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Formula: C28H56NO8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
86.0955,5
184.07344,399
184.12541,18
184.14488,16
566.38286,1000

Name: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 566.3816304
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MLKLDGSYMHFAOC-AREMUKBSSA-N
SMILES: CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Formula: C28H56NO8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
86.09629,8
104.10895,7
184.07405,1000
566.3812,112

Name: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 566.3816304
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MLKLDGSYMHFAOC-AREMUKBSSA-N
SMILES: CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Formula: C28H56NO8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
57.07005,6
60.08095,44
71.07305,6
71.08583,10
86.09655,192
86.13275,8
86.14525,6
104.10753,9
125.00016,69
166.06271,7
184.07381,1000
184.14437,45

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 175.0865889
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
103.05565,8
130.06678,1000
130.11029,39
158.06268,41
175.08918,36

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 175.0865889
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
77.0402,15
103.05617,39
128.05151,7
130.06686,1000

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 175.0865889
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
44.01315,13
51.02322,79
77.03992,1000
77.07314,30
77.10605,5
89.04011,10
90.04667,20
91.04322,10
101.04164,12
102.04768,78
103.05593,805
103.0949,23
103.11979,10
103.32058,6
104.05029,16
117.05904,27
128.05093,104
129.0603,12
130.06672,968
130.10949,31
133.07513,6

Name: PTERIN
Precursor_mz: 164.0566858
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
42.03472,6
55.93604,120
56.94359,6
72.93731,6
73.94593,9
83.93069,6
84.96025,11
85.94742,55
86.95449,9
87.96268,15
92.0254,13
96.06031,13
100.93434,20
101.94197,189
102.95023,8
103.95779,16
103.99998,7
113.94098,8
118.94591,9
119.03726,146
121.05303,45
129.93655,7
130.94428,9
131.95166,18
131.99982,6
132.03311,8
146.0079,11
147.03247,166
164.05896,1000

Name: PTERIN
Precursor_mz: 164.0566858
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
40.9711,10
44.99255,6
52.01882,18
55.93592,414
55.96492,6
56.0379,12
56.94405,109
60.98853,6
65.01429,13
67.03023,11
68.02645,21
69.04625,69
71.9301,7
72.93883,73
73.94686,14
74.9552,26
78.98661,22
79.03057,15
84.96097,8
85.94656,34
86.95399,33
88.98332,12
90.90465,9
92.02595,158
94.04216,127
96.05794,83
96.93814,8
100.9342,130
101.94178,39
103.99715,7
105.93628,9
107.0497,6
115.99844,11
118.93905,11
119.03735,1000
119.07838,17
121.05321,462
121.09585,8
122.03665,36
130.9449,7
135.03157,12
136.0629,15
146.04791,5
147.03242,330
147.07839,5
164.05889,374

Name: PTERIN
Precursor_mz: 164.0566858
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 54
40.01973,102
42.0355,117
43.02966,24
44.99086,21
46.98846,12
52.01931,113
53.01531,53
53.18003,6
54.03578,10
55.93617,734
55.96481,10
56.94378,414
56.9728,6
58.97289,16
60.98706,56
62.98492,13
65.01541,237
65.03984,6
67.03078,276
67.93594,20
68.02595,784
68.06993,10
68.33687,6
68.34905,9
69.01076,39
69.04621,344
71.92601,14
72.93876,131
73.17144,7
77.01444,21
78.98551,10
79.03101,74
80.03847,23
83.93028,11
84.96073,10
86.95547,63
88.91546,23
91.99836,11
92.02631,1000
92.06282,15
92.07748,12
93.01371,18
93.02943,22
94.04233,258
96.05778,78
100.93495,38
104.02877,18
109.05297,21
119.0372,138
120.02028,8
121.05133,96
121.34448,7
122.03534,19
135.03199,16

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
84.09286,20
127.06397,5
135.1189,21
136.06369,1000
136.10686,13
137.26445,7
152.07168,14
181.94454,21
191.17811,21
203.13155,8
241.88514,14
241.90575,6
244.88816,10
244.92007,16
253.86416,39
258.8602,7
267.99074,11
271.91445,16
273.23237,21
273.48509,7
284.40074,11
285.88101,34
286.2215,12
286.85066,34
286.86768,18
288.34091,41
295.8387,17
295.88581,8
295.91432,17
296.20124,22
313.83308,19
313.87792,60
313.92671,36
313.96294,7
324.059,6
331.84411,12
332.07915,83

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
45.31948,5
69.03382,25
81.03591,113
85.10111,25
90.97703,14
131.58433,6
136.06367,1000
136.10732,14
136.12699,10
147.54201,9
150.64179,5
155.90008,22
187.92088,24
196.0262,32
214.92015,31
215.89406,13
224.89518,9
231.9178,34
244.83068,7
250.88368,7
251.91305,21
254.86883,20
256.8463,13
257.84993,10
258.40801,9
258.84302,46
267.86539,14
268.87125,19
272.12538,25
272.79423,62
272.82594,6
272.87063,23
278.00299,11
278.92969,25
285.82647,11
286.32742,6
288.23444,11
295.19193,16
295.87177,58
296.88172,10
318.12398,7

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
31.94492,6
46.97171,7
53.03816,100
57.07112,21
67.05376,60
81.03557,405
81.08353,11
95.08611,80
95.10605,9
97.79799,18
109.05318,38
116.46584,21
119.03593,175
119.05892,12
136.06312,1000
136.12288,5
136.54483,23
140.91851,63
147.06522,19
175.88287,29
193.89287,37
196.86049,21
206.88532,48
213.94301,72
214.84874,50
216.03778,21
224.81848,64
233.94253,70
254.87864,15
259.88456,20
260.91672,95
292.86915,19

Name: 2-PHOSPHOGLYCERIC ACID
Precursor_mz: 187.000176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)OP(=O)(O)O)O
Formula: C3H7O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 78
49.94707,176
49.98414,9
55.9369,51
56.94428,64
57.07104,166
69.07331,84
81.03443,169
83.94396,36
84.76019,11
84.96258,125
85.06828,29
85.16125,12
95.08965,125
97.28116,26
97.36686,17
97.97484,103
97.99189,15
100.04297,105
100.9586,328
101.93923,135
101.9671,1000
102.00508,9
102.15494,24
104.92903,42
106.95827,130
108.97713,62
110.99384,289
112.90516,112
114.10784,22
114.9518,22
114.96832,248
114.99277,11
117.9364,34
123.0046,213
123.04712,11
123.11249,18
124.96717,51
125.98975,87
126.99044,42
127.04239,128
127.07875,99
127.38231,21
127.96749,83
128.98749,103
129.03082,9
136.90508,84
136.93177,34
136.94699,10
138.93995,101
138.98249,454
139.04611,9
139.4766,11
142.93662,150
142.96553,26
143.21931,10
143.49806,15
145.42115,53
145.9343,50
145.95846,263
146.00794,29
146.32985,9
151.07967,25
154.97894,336
155.00362,94
155.01771,19
156.88867,124
156.93965,36
157.00946,85
157.04384,6
157.24451,6
158.92624,14
167.20108,33
168.95928,48
168.9946,384
169.09342,65
172.86403,24
180.57002,7
187.00443,148

Name: 2-PHOSPHOGLYCERIC ACID
Precursor_mz: 187.000176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)OP(=O)(O)O)O
Formula: C3H7O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 73
34.2546,7
45.03526,109
54.03543,45
56.94467,934
56.98387,14
57.94529,83
59.9326,52
60.04576,168
60.12374,7
60.94082,180
60.98941,320
61.00376,35
63.09363,40
67.05777,140
72.93946,461
81.07178,318
83.05176,119
84.96025,532
86.00022,16
87.22259,68
88.00316,60
88.98051,151
89.00017,17
89.94347,20
95.01029,334
95.0492,11
96.96281,184
97.97138,156
99.02331,154
99.96578,45
100.07403,24
100.93415,360
100.95974,1000
101.00847,10
101.83319,35
101.96749,210
102.06347,32
102.08586,58
102.43958,16
104.39788,12
106.95638,314
106.98554,38
107.31901,21
108.97158,427
109.01338,21
109.13002,8
112.90206,174
114.9664,208
116.00104,85
117.93672,248
118.35944,37
120.97073,171
121.38381,35
121.77845,54
123.00826,174
124.96654,241
126.93569,132
130.6502,23
132.90385,68
138.95124,21
138.98366,706
139.03044,18
139.20999,17
139.3084,40
140.956,82
141.09696,80
143.03573,151
143.33195,34
144.92512,186
154.89143,97
155.22925,86
156.90048,45
162.06956,10

Name: 2-PHOSPHOGLYCERIC ACID
Precursor_mz: 187.000176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)OP(=O)(O)O)O
Formula: C3H7O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
44.99342,132
45.27796,6
51.94115,169
53.93912,73
56.94482,603
56.96803,119
56.99699,11
57.15972,22
59.93185,134
60.94085,233
60.98869,195
62.98989,33
64.31672,47
64.99896,90
67.05519,70
67.93623,96
70.97943,10
71.05254,24
71.93118,116
72.93946,49
75.00277,239
77.04187,36
78.64067,18
78.70367,5
78.96789,80
84.13384,24
84.96019,28
88.96451,45
90.96239,304
91.01429,8
96.9627,29
98.93307,81
99.66029,15
100.95947,202
100.99678,9
106.95683,1000
108.82532,33
108.90871,21
108.97291,368
108.99535,39
109.16266,17
122.95529,45
124.89646,155
129.9957,43
132.90649,90
142.94633,214
142.99485,11
148.95598,64
178.55584,27
178.57131,14
180.85449,103

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
43.01729,7
69.13701,152
69.14681,70
85.02893,28
85.03942,15
103.03884,157
103.05073,63
111.14764,34
111.16159,15
171.16892,1000

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
41.03935,15
43.01819,603
43.05906,10
43.06879,5
49.082,15
49.08897,17
51.09377,13
57.03368,143
57.04372,73
57.07155,6
61.02797,12
61.04376,6
66.11427,27
66.12736,20
68.12904,49
68.13903,32
69.13721,978
69.14824,471
69.19166,19
85.02832,806
85.04002,382
85.0871,18
103.03879,1000
103.05139,500
103.10498,20
103.14821,6
111.14846,417
111.16104,268
111.21678,9
171.16992,356

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 37
39.02192,11
41.03757,33
41.04627,13
41.05738,5
43.01777,1000
43.02599,653
43.04269,65
43.06063,24
46.05902,17
46.06675,17
49.08038,174
49.08897,90
51.09512,276
51.10395,153
51.12074,15
51.13252,8
51.42684,6
55.0286,7
57.03301,243
57.04283,117
57.07266,6
61.02947,43
64.10329,105
64.11312,63
66.11619,876
66.15808,44
66.59162,10
68.13025,431
69.13729,508
69.14796,207
69.18995,6
85.0286,103
85.04022,55
103.03907,20
103.05353,9
111.14771,65
111.16028,31

Name: IS_GLUCOSE-1,2,3,4,5,6,6-D7
Precursor_mz: 210.096518
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
76.04731,97
89.05542,78
89.06398,100
160.08788,67
210.09499,1000

Name: IS_GLUCOSE-1,2,3,4,5,6,6-D7
Precursor_mz: 210.096518
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
122.06975,1000

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
51.02439,6
77.03819,28
77.05062,11
97.04484,151
97.05624,76
124.05616,319
124.06884,191
125.03994,714
125.05329,355
133.02791,44
133.04328,19
153.03644,1000
170.06197,34

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
51.02356,8
51.03117,7
77.03884,139
77.04881,77
77.06987,5
95.02917,14
95.04393,6
97.04506,1000
97.05742,393
105.03309,43
105.04643,21
124.05585,151
124.06865,71
125.03978,643
125.05339,318
133.02868,28
133.04154,16
153.03403,64
153.0493,31

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
51.02283,275
51.03166,141
51.0606,8
57.01392,5
74.01381,8
75.02297,29
75.03338,14
77.03858,1000
77.04898,424
95.02889,121
95.04057,63
95.06427,7
96.03759,13
96.04904,7
97.04536,330
97.05756,170
105.03316,24
105.04482,19
123.03602,12
123.04912,9
125.0385,7

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
56.04958,996
56.05932,363
64.02954,355
64.03946,196
64.07185,13
74.02357,53
74.0347,31
74.06057,68
74.07006,41
77.03845,27
77.04927,16
84.04448,36
84.05536,16
85.02848,15
85.04159,8
90.04579,79
90.05762,39
97.04545,225
97.05741,123
102.0554,229
102.06784,129
105.03271,10
105.04552,6
107.0718,1000
107.08485,481
108.0188,7
108.05513,9
125.03989,190
125.0535,108
133.02754,8
136.0524,458
136.11185,15
153.03429,18
153.04881,10
153.07709,92

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
44.04944,11
44.97952,13
44.98704,5
45.98543,7
46.02854,21
46.03739,8
51.02322,6
56.04954,1000
56.05936,503
57.03443,8
64.02935,870
64.03986,420
74.02374,98
74.03414,51
74.05996,37
74.07033,21
77.03878,117
77.0491,58
78.00874,5
80.02323,8
84.04436,31
84.0553,13
85.02807,23
85.03954,11
90.04566,78
90.05736,44
95.02856,9
97.04558,173
97.05747,98
102.0556,39
102.06792,21
105.03297,14
105.04446,10
107.0722,39
107.08456,25
108.01933,6
125.04136,23
136.05087,20
136.06423,14

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
36.00035,13
37.00696,34
37.01515,17
39.02364,5
41.03849,10
41.04692,6
42.04383,7
44.04891,9
44.97927,26
44.98831,15
45.98735,48
45.99466,29
46.02905,15
46.03698,11
49.00894,6
49.01584,7
51.02277,217
51.03185,105
51.06045,6
52.03109,6
52.03886,8
56.04963,575
56.05935,243
57.02116,7
61.00727,13
64.02934,1000
64.03947,478
70.99555,7
72.00294,36
72.0134,23
73.0094,9
74.0235,32
74.03428,14
75.02337,39
75.03299,23
77.0386,155
77.04917,74
95.0289,36
95.04269,10
97.04543,18
97.05823,8

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
44.04923,21
44.05804,9
45.05596,22
45.06429,13
46.07386,36
46.08103,26
89.11589,1000
89.12748,533
89.1655,63
135.12389,21

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
42.04567,12
43.04961,16
43.061,11
44.04921,444
44.05744,253
44.09099,13
45.05574,255
45.06404,200
46.07356,1000
46.1091,39
46.12576,8
47.0771,13
55.01881,11
55.02878,8
74.03387,5
76.09056,13
89.11504,717
89.12776,292
89.17566,11
89.29452,5
89.32077,5

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
40.03542,42
41.03543,48
42.04518,101
42.05228,41
43.05022,562
43.06088,169
43.08605,12
43.15221,6
43.17505,8
43.948,6
43.96407,5
44.04959,564
44.05819,732
44.0925,18
44.26179,17
44.48405,21
44.52806,6
45.05587,307
45.06408,196
45.08168,17
46.03977,73
46.05274,38
46.07326,1000
46.08144,676
46.11734,15
46.20852,9
46.35745,16
48.06212,15
55.01863,32
55.03643,7
57.07858,17
78.04557,58
78.06399,19

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
80.0587,16
84.08615,16
84.10355,7
107.07932,17
107.10068,5
111.07631,23
111.08837,10
112.08312,22
112.09476,13
123.09969,5
124.1081,152
124.12088,73
125.11417,1000
125.12813,515
125.17315,56
125.19796,13
134.07141,12
134.08587,9
135.07551,28
135.09426,15
136.09802,12
153.08667,10
153.10147,6
154.0952,8
171.11933,34

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
43.04261,5
78.04552,7
79.05216,10
79.06322,5
80.05881,15
82.07591,6
83.08131,6
84.08814,18
84.10026,16
94.07334,10
95.08272,10
95.09417,7
96.09971,7
97.0969,36
97.11072,16
98.10261,21
98.11592,17
105.06774,26
105.08125,14
106.07679,88
107.08188,86
107.09395,53
108.08842,12
112.08106,20
112.09574,9
123.11042,6
124.10852,98
124.12051,43
125.11375,1000
125.12845,446
125.18652,25
125.2017,9
171.12431,5

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 93
38.03746,14
38.0438,20
43.04203,29
43.05586,6
44.05769,14
45.05281,11
51.03514,26
52.03047,69
52.03887,46
52.19101,6
53.03608,89
53.04641,36
53.06633,6
54.04467,20
55.05488,16
55.06365,29
67.05094,35
68.07159,19
77.03952,29
78.04674,124
78.05761,105
78.06859,15
78.27433,9
79.05261,982
79.06393,531
79.08609,44
79.09939,32
79.11157,14
79.15915,8
79.28354,11
79.29326,9
79.56777,5
80.05987,749
80.07047,448
80.0906,44
80.11708,10
80.12668,6
80.25433,7
80.34309,9
81.06548,311
81.07672,114
82.07305,54
82.08565,44
82.09827,6
83.0824,47
83.09283,51
83.34665,7
84.08779,188
84.0976,99
84.13511,7
93.06771,55
93.0787,34
94.07566,180
94.08696,95
94.53576,5
95.08217,117
95.09178,81
95.53533,6
96.035,9
96.07658,9
97.063,13
97.09701,25
98.10295,52
98.11367,34
99.09818,12
104.07598,56
105.05381,23
105.07004,298
106.07472,1000
106.08705,391
106.13985,10
106.16401,5
106.29331,6
106.31479,6
106.32542,7
106.35051,10
107.08136,624
107.09358,358
107.15112,6
107.19232,11
107.27706,12
107.29506,6
108.0871,75
108.10665,19
122.10652,16
123.09869,27
123.11851,8
124.10507,75
124.12412,33
124.14239,6
125.11476,263
125.17435,6
125.41361,6

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
80.0587,16
84.08615,16
84.10355,7
107.07932,17
107.10068,5
111.07631,23
111.08837,10
112.08312,22
112.09476,13
123.09969,5
124.1081,152
124.12088,73
125.11417,1000
125.12813,515
125.17315,56
125.19796,13
134.07141,12
134.08587,9
135.07551,28
135.09426,15
136.09802,12
153.08667,10
153.10147,6
154.0952,8
171.11933,34

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
43.04261,5
78.04552,7
79.05216,10
79.06322,5
80.05881,15
82.07591,6
83.08131,6
84.08814,18
84.10026,16
94.07334,10
95.08272,10
95.09417,7
96.09971,7
97.0969,36
97.11072,16
98.10261,21
98.11592,17
105.06774,26
105.08125,14
106.07679,88
107.08188,86
107.09395,53
108.08842,12
112.08106,20
112.09574,9
123.11042,6
124.10852,98
124.12051,43
125.11375,1000
125.12845,446
125.18652,25
125.2017,9
171.12431,5

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 93
38.03746,14
38.0438,20
43.04203,29
43.05586,6
44.05769,14
45.05281,11
51.03514,26
52.03047,69
52.03887,46
52.19101,6
53.03608,89
53.04641,36
53.06633,6
54.04467,20
55.05488,16
55.06365,29
67.05094,35
68.07159,19
77.03952,29
78.04674,124
78.05761,105
78.06859,15
78.27433,9
79.05261,982
79.06393,531
79.08609,44
79.09939,32
79.11157,14
79.15915,8
79.28354,11
79.29326,9
79.56777,5
80.05987,749
80.07047,448
80.0906,44
80.11708,10
80.12668,6
80.25433,7
80.34309,9
81.06548,311
81.07672,114
82.07305,54
82.08565,44
82.09827,6
83.0824,47
83.09283,51
83.34665,7
84.08779,188
84.0976,99
84.13511,7
93.06771,55
93.0787,34
94.07566,180
94.08696,95
94.53576,5
95.08217,117
95.09178,81
95.53533,6
96.035,9
96.07658,9
97.063,13
97.09701,25
98.10295,52
98.11367,34
99.09818,12
104.07598,56
105.05381,23
105.07004,298
106.07472,1000
106.08705,391
106.13985,10
106.16401,5
106.29331,6
106.31479,6
106.32542,7
106.35051,10
107.08136,624
107.09358,358
107.15112,6
107.19232,11
107.27706,12
107.29506,6
108.0871,75
108.10665,19
122.10652,16
123.09869,27
123.11851,8
124.10507,75
124.12412,33
124.14239,6
125.11476,263
125.17435,6
125.41361,6

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 58
38.9709,78
38.98826,10
43.01649,70
43.03032,15
48.86676,6
65.80177,5
81.08201,33
93.06616,35
111.06879,7
112.126,35
120.03201,11
142.05916,45
142.08662,8
148.74961,10
151.1028,13
152.17547,31
155.03061,295
155.04604,115
155.07056,19
155.09686,5
169.08278,19
195.12478,19
195.13894,33
196.06729,27
213.2895,13
215.06941,29
229.90226,18
235.01966,15
248.17042,6
251.13,19
251.17365,28
251.20474,6
255.16453,10
255.8684,26
255.90224,25
256.01582,12
257.10676,6
262.1912,33
262.2234,7
263.15964,20
267.97301,6
277.1565,87
277.1923,8
277.22701,13
278.13613,16
278.16194,26
279.14269,34
291.142,26
291.18015,9
292.55859,18
320.31932,5
323.92309,22
324.07426,14
324.1118,38
324.1437,321
324.19438,194
324.21532,165
324.28943,1000

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 76
55.06638,230
62.05764,343
62.08169,10
62.10086,10
65.85764,11
71.09727,121
74.10765,233
74.1197,55
76.99831,63
77.01954,35
81.06959,173
86.09643,149
99.08001,235
99.11548,9
100.12421,188
102.09338,168
109.09991,211
110.11137,95
110.14054,15
111.04747,161
111.05781,265
111.08711,32
112.12228,573
112.15058,14
115.04057,85
124.11696,30
125.02472,152
128.53015,13
135.11869,90
135.12882,203
137.08685,142
147.11833,275
147.16034,20
155.03221,367
155.06224,46
156.45871,13
159.09257,252
159.12574,47
159.15643,10
169.08315,80
169.10976,22
179.2114,35
182.02748,27
183.16382,193
183.19992,17
186.24296,84
189.09026,175
189.1231,56
192.08306,195
192.11222,149
207.13412,79
208.87704,29
215.09834,170
226.25151,166
226.2858,25
235.13162,125
242.12581,56
242.14203,99
249.18525,133
249.20059,147
254.30618,72
260.17435,216
262.14674,138
262.16281,270
267.66023,13
267.83274,40
267.87062,20
277.14602,45
279.28058,107
292.15453,233
292.24012,25
324.16846,193
324.18687,266
324.22725,229
324.25941,527
324.29088,1000

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
41.03691,434
41.05897,41
46.06466,745
46.08012,204
46.10371,82
55.05359,929
55.06899,378
55.0793,62
60.91537,28
65.64421,33
81.07251,1000
81.10392,24
81.32,162
82.03976,261
100.08401,497
105.06856,246
105.67911,29
105.77572,81
187.17361,684
187.22591,37
205.10747,81
214.82491,193
215.93674,252
268.21197,178
306.25748,139
321.32141,57

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
41.03807,27
41.04616,15
43.04041,5
58.06518,1000
58.07505,454

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
39.02226,6
41.03766,170
41.04524,61
42.03247,5
43.04202,60
45.03299,12
45.04176,6
58.06495,1000
58.07488,477

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
39.02293,77
39.03646,17
41.03788,374
41.04484,161
41.05972,17
42.0338,273
42.04088,195
42.0658,7
43.02629,14
43.04158,1000
43.08343,20
43.41465,6
44.04939,52
44.0561,27
44.06478,10
44.99673,62
45.00522,47
45.03216,49
45.03952,28
56.04872,24
58.06516,333
58.07339,198

Name: MANNOSE
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
41.04524,6
43.01556,39
43.02502,17
43.05474,5
45.03118,21
45.04121,9
55.01625,42
57.03227,37
57.04077,22
59.04727,11
61.02664,100
61.03557,65
69.03093,252
69.04221,98
71.01092,46
71.01966,26
71.04711,27
71.06384,6
73.02534,75
73.03815,27
81.03081,37
81.04319,16
85.0262,1000
85.03712,452
86.03177,5
87.04127,66
87.05976,17
91.03525,54
91.05054,20
95.96986,5
97.0264,46
97.0484,8
99.04072,45
101.02263,9
101.03276,10
103.0362,14
109.02531,60
109.03532,32
109.05145,6
115.03644,26
115.0525,21
127.03636,206
127.0502,117
145.0465,232
145.06464,87
163.05742,33
163.07258,34

Name: MANNOSE
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
41.0367,46
41.05137,9
43.01665,146
43.02487,94
45.03149,183
45.0405,83
53.03656,35
53.04661,30
55.01642,78
55.02458,47
55.05337,12
55.05977,13
57.03223,329
57.04102,224
57.40778,5
59.0465,20
61.02641,327
61.03651,150
61.28348,8
69.03181,775
69.04176,506
69.08511,6
71.0101,148
71.02266,36
71.04658,89
71.05779,46
73.02797,224
81.03102,175
81.04265,69
83.02556,7
85.02616,1000
85.03707,503
85.08507,7
85.19799,5
87.04119,38
87.05632,17
97.02664,136
97.039,56
99.04269,21
99.06404,5
101.02412,52
101.04711,8
109.02603,53
109.03991,29
115.03676,10
127.03757,26
127.06298,6
133.07945,16
134.08633,19
145.04889,7
145.0614,10

Name: MANNOSE
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 67
41.03626,643
41.04448,221
41.05807,27
41.0692,5
41.24287,26
41.39721,23
43.01699,557
43.03167,115
43.05238,31
43.07734,7
43.3595,39
45.03114,854
45.04053,250
45.06807,7
51.04372,8
53.03684,761
53.0453,330
53.06481,19
53.07762,12
53.29968,10
53.31898,10
55.01652,396
55.02491,163
55.05435,20
55.9327,84
55.94065,88
55.95063,27
57.03132,1000
57.04074,472
57.07914,14
57.13166,9
57.16844,10
57.26055,28
59.04731,56
59.05709,67
59.06778,18
61.02608,584
61.04164,114
61.92441,9
67.01822,22
67.02676,29
68.03764,63
69.00653,35
69.03171,780
69.04052,305
69.06475,19
69.19999,26
69.22945,31
69.24391,24
71.01053,423
71.02596,76
71.03859,5
71.27694,12
73.0421,34
77.03393,127
77.04866,54
80.0697,33
81.03058,256
81.04577,106
81.42042,6
82.03384,53
85.02689,340
85.03655,247
85.08713,6
97.05497,8
101.04569,8
104.67199,10

Name: SUCROSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
69.03129,5
85.02626,100
85.03682,50
91.03687,20
91.04842,9
97.02613,7
109.02569,6
127.03634,50
127.05081,25
145.04689,296
145.06179,150
163.05687,1000
163.0723,481
181.06608,23
181.08448,9
325.11154,22

Name: SUCROSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
43.01573,8
45.03206,7
55.01644,9
55.02461,6
57.03166,37
57.04091,15
61.02648,66
61.03624,34
69.03124,92
69.04211,45
71.01112,16
71.02187,11
71.04843,7
71.05681,6
73.02648,40
73.03639,26
81.03087,18
81.04157,7
85.02625,1000
85.03689,405
87.04171,45
87.05378,27
91.03663,107
91.04793,50
97.02596,66
97.03861,31
99.04202,24
99.05428,17
101.0211,10
101.03315,6
103.03646,19
103.04914,8
109.02626,50
109.039,23
115.03575,37
115.05011,14
127.03648,348
127.05053,158
145.04696,732
145.0618,370
163.05705,438
163.07149,222

Name: SUCROSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
41.03694,32
41.04491,16
43.01636,69
43.02471,36
43.05229,17
43.06055,10
45.03186,65
45.04025,38
53.03774,39
55.01567,58
55.02492,29
57.03172,170
57.04029,83
61.02648,190
61.03649,90
69.03155,401
69.04197,202
69.07583,10
71.0111,45
71.02145,20
71.04752,25
71.05701,18
73.0263,100
73.03695,49
81.03126,94
81.04311,36
83.01138,9
85.02631,1000
85.03675,417
87.04131,39
87.05392,18
91.03683,28
91.0487,20
97.02592,100
97.03848,49
99.04118,51
99.05508,17
101.02093,33
101.03348,16
103.03668,11
103.04768,7
109.02545,51
109.03788,20
115.03698,22
115.04972,13
127.03613,107
127.0482,42
145.04682,23
145.06144,15

Name: MALTOTRIOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
85.02497,152
85.03687,81
91.03663,18
97.02689,44
97.03855,19
99.04336,6
99.0538,8
103.03655,8
109.02465,11
115.0348,15
127.03702,137
145.04666,629
145.06183,296
145.32935,7
145.38536,5
163.05695,823
163.07166,362
163.14009,6
163.32593,8
181.06983,12
247.07576,18
253.06345,18
271.08043,28
271.09863,26
289.09062,129
307.09989,7
325.11343,1000
325.20443,15
325.22862,6
325.3158,9
325.34599,5
325.51209,6
325.52886,6

Name: MALTOTRIOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
57.03066,13
57.04713,5
61.02555,7
69.03165,24
69.04217,18
71.04836,16
71.0566,18
73.02448,17
81.03124,13
85.0258,533
85.0363,212
87.05513,8
91.0367,75
91.05461,18
97.02554,80
97.03844,27
99.04238,11
99.05432,10
109.02378,11
109.04302,8
115.03682,34
115.05994,9
127.03691,214
127.05003,133
140.08496,10
145.04685,1000
145.0617,577
145.12367,7
145.2566,5
145.34557,9
163.05725,598
163.0719,261
163.12436,8
163.1388,6
207.06295,7
253.06886,9
271.07799,14
271.10096,19
289.0903,6
289.11063,6
325.10736,49
325.12672,22

Name: MALTOTRIOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
41.03544,21
41.04497,8
43.0166,19
43.02429,26
53.03667,16
55.01573,6
57.03135,56
57.04045,19
61.02621,81
61.03579,60
69.03103,91
69.04152,61
71.04782,9
73.02584,37
73.03663,31
81.03079,47
81.04235,19
83.02516,5
85.02585,1000
85.03615,436
85.08582,8
87.04315,30
87.05369,25
87.06582,6
91.03596,68
91.04943,34
97.02654,112
97.03748,81
98.02969,12
99.04138,76
99.05383,39
101.01844,7
103.03654,35
109.02423,66
109.03847,25
115.03567,50
115.04915,31
127.03657,245
127.05036,122
145.04606,203
145.05937,79
163.0617,15

Name: CATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
119.05072,9
119.06161,7
123.0458,435
123.05949,198
123.11682,9
127.04317,5
139.04107,1000
139.05554,505
139.11745,27
147.04817,70
151.04115,22
151.0614,6
153.05521,9
161.0621,9
163.04118,28
163.0618,10
165.05703,202
165.07171,108
169.05321,19
169.07005,11
179.07499,6
179.09251,9
181.05305,11
189.05421,7
207.06823,61
207.0893,27
249.07937,32
249.09842,22
273.07817,33
273.09872,13
291.09156,176

Name: CATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 55
55.02008,10
65.03981,5
83.05137,12
83.06755,5
85.02966,7
91.05539,6
93.03513,12
93.04914,6
95.05093,21
95.06335,14
97.02978,9
107.05063,7
111.00783,5
111.04798,6
115.05757,6
119.05169,38
119.06615,17
121.02979,6
123.04644,594
123.06069,288
123.11834,13
123.13033,8
127.0414,15
139.04121,1000
139.05547,510
139.11782,27
140.0425,6
143.05211,17
143.06652,9
147.04722,253
147.11116,9
151.04336,12
151.07672,6
153.0568,13
153.07144,6
159.04542,5
161.06273,77
161.07678,39
163.04074,11
163.05653,7
165.057,69
165.07064,33
169.05743,8
177.05725,15
177.07247,10
179.07156,70
179.0926,33
181.05326,12
181.06668,9
189.05912,30
189.0731,17
205.08461,7
207.07034,126
231.06822,9
231.08426,6

Name: CATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 90
39.023,10
43.01954,42
43.03326,8
45.00007,5
45.00576,7
51.02317,22
51.03376,11
53.03983,45
53.05357,12
55.01929,119
55.02812,58
55.05711,38
65.04102,70
65.05702,18
67.01991,15
67.03034,18
67.05569,91
67.06555,59
68.99807,63
69.01078,34
69.03545,33
69.0449,32
71.01223,10
71.02549,5
77.04053,111
77.05139,41
77.07081,6
79.05694,9
79.06751,10
81.03406,31
83.05102,48
83.06136,22
85.0302,15
85.04592,7
87.00982,7
87.02169,15
91.0565,116
91.06915,64
93.03548,74
93.04743,43
95.05103,67
97.03038,40
97.04274,28
99.04459,7
105.03491,24
105.04685,16
105.07295,53
107.04995,12
107.06628,6
109.03057,10
111.04746,97
111.06002,49
111.08761,6
115.05775,75
119.0525,169
121.03058,23
121.06509,6
123.0457,1000
123.05967,439
123.11722,18
123.13092,10
127.05932,6
131.04897,12
131.06617,7
133.03028,15
133.04265,7
133.06621,25
133.08662,9
137.0236,24
137.05638,9
139.04106,582
139.05526,272
139.11703,12
143.05082,79
143.06677,37
147.0472,230
147.11097,7
149.08256,10
153.05813,7
153.07163,16
160.05512,6
161.0634,49
161.07702,26
163.04228,19
165.05607,23
165.07852,6
171.04739,8
177.05744,19
177.0796,6
189.05499,14

Name: RAFFINOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
55.01878,10
57.03198,7
69.03352,16
83.02498,7
85.02856,199
85.04079,134
97.02874,131
97.04107,64
115.03729,12
115.05576,6
127.0388,433
127.0536,147
145.04974,961
145.06414,558
145.11,19
145.55039,5
145.57535,7
146.03312,7
163.0417,9
163.06017,1000
163.07466,554
163.12558,11
163.14026,5
163.45116,8
163.47682,5
181.0485,7
199.05839,10
199.13221,6
211.06142,10
211.07609,10
229.0688,17
241.06822,8
247.07977,28
247.09923,16
259.08131,70
265.03769,5
271.0794,23
271.09695,19
271.31904,5
289.09116,162
307.10078,25
307.12283,19
325.11027,347
325.13048,177
343.12809,7
345.52079,10
345.53943,15
354.13148,8
369.07085,6
487.16033,6

Name: RAFFINOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
57.03434,7
61.02807,25
61.04093,5
69.03457,11
69.04449,8
73.02927,47
73.04686,13
85.02858,481
85.03921,219
91.03913,192
91.05053,90
97.02805,204
97.04142,71
99.04412,18
101.02615,6
101.03447,8
103.0389,81
103.05119,26
109.02771,17
109.0419,10
115.04027,57
127.03924,449
127.05291,206
145.04968,1000
145.06421,543
163.05975,994
163.07433,484
181.04717,6
199.05957,7
259.08047,6
271.07858,13
271.09685,11
289.0908,10
289.10832,6
325.1055,16
325.13298,8

Name: RAFFINOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
43.01813,30
43.02609,14
43.05339,6
45.03437,30
45.04229,27
53.03854,10
55.01865,37
55.02726,20
57.03401,51
57.04304,23
61.02876,381
61.03884,196
61.07092,7
69.03421,89
69.04415,59
71.04937,22
71.06097,10
73.02853,231
73.03949,108
81.0339,40
85.02871,1000
85.03945,455
87.04609,18
87.05612,18
91.03927,762
91.05089,389
97.02815,346
97.04121,135
99.0436,71
99.05546,25
101.02278,22
101.03516,11
103.0379,29
103.05145,19
109.0291,73
115.03877,97
115.05323,41
117.05426,13
117.06649,8
127.03917,299
127.05321,164
145.04932,246
145.06454,125
163.06133,61

Name: GLUTATHIONE
Precursor_mz: 308.0910823
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula: C10H17N3O6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 59
72.07952,32
76.02169,238
76.03286,147
76.05819,11
76.36604,5
86.09288,46
86.10833,35
116.0173,51
116.04196,12
116.4562,5
126.12657,93
126.15023,25
126.16605,5
126.19707,5
130.05496,94
130.07961,17
144.01223,45
144.03624,22
146.21339,14
162.0207,391
162.03814,130
162.07564,9
170.02507,71
170.05526,17
179.04957,1000
179.11904,11
179.15752,6
179.41575,5
179.49023,8
179.80695,7
179.82092,8
205.05898,10
215.04316,74
215.09882,6
215.53952,36
215.57192,6
229.84266,16
231.27254,42
233.05789,225
233.07648,185
233.10991,8
233.16299,22
233.34559,15
233.87983,8
234.99712,12
235.08772,16
235.89826,23
240.88282,16
245.06216,29
261.87354,22
275.91909,32
289.86363,49
289.9046,8
290.08503,33
291.06242,40
292.63261,11
307.25058,15
307.29226,6
308.09103,255

Name: GLUTATHIONE
Precursor_mz: 308.0910823
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula: C10H17N3O6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
76.02112,1000
76.03441,344
76.05647,34
76.22737,6
76.38,6
84.04516,227
84.05665,173
84.08253,9
84.93547,7
85.06442,41
85.08285,11
102.07088,28
103.38118,18
107.04903,62
110.06808,23
110.99236,16
116.01663,134
116.03827,51
116.05324,9
126.12819,28
129.06433,22
129.08253,22
130.05412,97
141.06612,40
142.0303,263
142.06262,10
142.08172,5
144.01029,208
144.03527,37
146.47845,16
162.02068,371
162.06144,23
162.07599,10
162.08953,5
162.7078,10
170.34994,6
179.0475,55
179.06606,33
187.07329,67
199.05562,63
199.06718,33
202.87066,24
202.89811,11
209.34927,21
221.03604,11
222.84436,36
225.1,56
225.13621,14
233.05962,130
233.07883,62
240.89326,7
245.05984,96
245.09525,22
256.20335,25
257.88575,55
291.06173,14

Name: GLUTATHIONE
Precursor_mz: 308.0910823
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula: C10H17N3O6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
31.023,9
47.01991,5
55.05454,31
56.04955,61
56.05891,46
56.07237,10
58.99536,401
59.02188,11
68.77856,7
70.0495,56
76.02256,1000
76.03249,630
76.30835,11
77.05385,26
83.05986,40
83.08184,7
84.04417,667
84.05612,329
84.07777,31
84.09849,13
84.24195,11
84.2579,8
84.70515,14
85.09247,6
85.17585,7
86.99003,109
87.0007,103
99.96844,31
116.0177,295
116.04104,67
116.0757,9
116.29669,15
126.12682,26
126.13853,18
127.15135,30
128.06161,67
129.88061,18
131.76917,10
142.03026,136
142.04681,70
157.06763,13
157.0808,31
160.03869,22
162.82903,40
164.03286,6
167.08663,7
208.63005,17

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
93.0667,36
122.0898,52
123.0967,21
131.08377,27
133.08309,28
134.08952,30
136.10654,7
137.11267,110
137.13656,9
146.09383,53
147.10049,8
148.10653,52
148.12917,6
149.07937,77
149.11113,25
150.08484,291
150.12957,7
151.0913,127
151.12353,8
163.11631,37
164.12242,90
164.60623,6
173.07901,19
173.83938,10
174.08601,16
191.08979,344
191.15875,6
191.73967,10
192.09653,1000
192.17332,5
192.43378,16
192.51581,13
192.81994,7
192.8779,10
193.10243,449
193.15331,8
193.2049,6
193.42893,11
193.84998,5
195.05107,9
196.45901,6
210.12968,24

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
46.02851,33
68.05982,24
74.02398,19
75.0298,54
93.06635,30
94.07504,27
95.08016,16
95.92647,8
118.07272,98
119.08323,17
121.08419,115
122.09112,341
123.09534,134
131.07967,16
134.0305,10
134.092,53
135.10289,24
136.10643,13
137.11185,67
142.68166,11
147.09867,63
147.60898,5
148.10756,88
149.07925,227
149.11217,77
150.08517,1000
150.12987,14
150.15012,7
150.25318,13
150.44509,5
150.51761,15
150.58464,12
151.09216,248
163.08972,29
163.11451,26
164.12481,56
164.78391,8
173.07855,63
174.08349,37
175.09083,33
191.08867,45
192.09458,58

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
40.43588,57
47.03579,99
53.24522,13
68.05989,38
80.05599,33
92.06238,77
93.06744,260
93.12004,12
93.37078,12
94.07297,593
94.10285,7
94.81513,25
95.07996,812
95.11073,17
96.08681,228
96.10732,17
96.74926,16
105.06551,134
106.07368,136
109.09647,78
117.06738,341
117.67181,21
118.07358,573
118.22628,19
118.35951,68
118.88975,12
119.06898,477
119.0794,389
120.0776,213
120.08744,209
120.1329,9
120.14828,5
120.17518,32
120.50307,10
121.08526,758
121.13145,30
122.09017,1000
123.09732,400
123.1537,6
132.07749,41
133.0863,151
134.09222,286
135.09595,147
136.3963,14
143.07115,20
145.08432,171
145.33897,10
146.09149,238
146.78195,45
146.89593,25
147.09781,479
147.14454,6
148.10391,143
148.27312,17
149.07967,46
164.12034,39

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
91.05447,11
118.06499,50
119.07243,54
137.0151,14
141.01022,36
154.04171,1000
165.0096,33
183.02027,37
200.04755,61

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
77.03906,13
91.05428,54
102.04706,9
104.04961,9
113.01467,39
117.0569,5
118.06512,322
119.07272,666
137.01511,86
141.0101,95
154.04176,1000
165.00953,18

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
42.03413,6
51.02252,27
65.03862,27
75.02333,25
77.03829,230
78.04677,9
91.05435,320
92.06238,48
93.05606,14
98.99899,8
101.03818,67
102.04667,113
103.05391,19
104.04925,109
105.04514,11
113.01565,19
117.05733,42
118.04982,5
118.06491,1000
119.07282,858
125.01533,20
129.04467,27
137.01541,26
154.04168,10

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
80.05747,6
95.97292,8
107.07897,11
133.08361,609
134.0908,1000
134.13507,9
135.09642,227
162.08493,13
181.10272,297

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
54.94797,20
78.04457,6
80.05861,21
95.97451,8
99.93734,9
104.05937,15
106.07339,65
107.07967,37
108.08635,7
122.08867,8
131.06704,5
133.08447,526
133.1291,7
134.09071,1000
134.37687,8
135.09654,199
181.10101,15

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 61
44.9912,49
51.02209,28
52.02841,75
53.03404,15
54.0413,38
63.00313,16
63.92707,20
65.03547,20
69.06561,63
78.04498,291
79.05143,464
79.16072,6
80.05785,595
80.1727,11
80.25297,5
81.01257,8
81.06382,200
81.53497,9
81.81595,5
82.44631,8
83.93722,13
93.06438,50
94.06976,10
94.5193,7
95.07972,6
98.06709,60
98.96219,19
103.0502,16
104.0446,23
104.71474,12
105.06593,280
106.07349,642
107.07946,1000
107.11792,9
107.28004,22
107.38446,8
107.43492,11
107.97274,8
107.99328,8
108.0599,17
108.08518,158
109.06939,31
109.2631,5
120.07656,14
121.08325,115
122.01923,5
122.08994,47
131.06758,22
132.06065,44
132.07455,79
133.08297,164
133.28213,12
133.30478,7
133.5754,12
133.61158,6
134.09092,774
134.13471,10
135.09675,292
135.1354,7
149.07993,29
151.05107,14

Name: IS_D19-DECANOIC ACID
Precursor_mz: 192.272876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-KIJKOTCYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
50.098,503
66.12543,519
80.10911,1000
81.94833,396
83.01253,331
104.70548,287
104.97966,130
106.07234,122
112.12992,812
127.95682,342
128.15778,746
145.88101,91
180.34114,30
190.07193,433
192.00078,239
192.06448,291
192.27427,930

Name: IS_D19-DECANOIC ACID
Precursor_mz: 192.272876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-KIJKOTCYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
50.09728,424
51.94053,382
62.09618,191
66.12646,448
66.14778,62
80.10721,221
81.9512,416
127.95239,1000
127.97567,205
191.08512,513
191.99587,363

Name: IS_D19-DECANOIC ACID
Precursor_mz: 192.272876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-KIJKOTCYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
50.09879,740
51.94066,851
96.93809,1000
101.00206,117
102.57402,140
104.64852,247
122.08825,139
135.09141,572
190.0719,78

Name: IS_TRIDECANOIC ACID
Precursor_mz: 215.200576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(=O)O
Formula: C13H26O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
46.14104,150
57.06926,1000
89.0595,865
89.0811,73
93.03286,652
138.9702,218
152.99297,550
158.92121,37
159.13737,576
159.17121,73
200.07202,182
215.08988,670
215.12457,184
215.14812,37
215.19997,492

Name: IS_TRIDECANOIC ACID
Precursor_mz: 215.200576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(=O)O
Formula: C13H26O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
43.05319,757
46.39419,311
47.01214,326
57.0691,1000
57.10285,45
71.08428,859
72.21672,154
83.08556,931
93.0343,221
98.09382,290
137.96089,106
166.74937,342

Name: IS_TRIDECANOIC ACID
Precursor_mz: 215.200576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(=O)O
Formula: C13H26O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
58.94188,461
75.04526,857
169.07574,1000
169.10195,82

Name: IS_N-BENZOYL-D5-GLYCINE
Precursor_mz: 185.096876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-RALIUCGRSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
54.042,10
82.06968,46
98.96198,11
99.97025,47
110.06533,1000
127.97591,14
143.95747,20
185.10034,5

Name: IS_N-BENZOYL-D5-GLYCINE
Precursor_mz: 185.096876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-RALIUCGRSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
54.04189,9
58.94247,32
82.07038,331
84.94583,15
84.96053,5
98.96112,39
99.96913,52
100.08097,9
106.96026,8
110.0655,1000
126.96762,38
127.97699,7
139.98576,5

Name: IS_N-BENZOYL-D5-GLYCINE
Precursor_mz: 185.096876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-RALIUCGRSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
42.03437,34
54.04201,123
55.94508,7
57.93473,205
58.94272,106
59.24738,10
75.94584,10
82.07025,1000
82.11761,9
82.19084,6
82.23818,5
83.79396,8
98.96088,18
110.06572,36
162.89779,7

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
118.06539,9
119.07322,93
180.96519,9
184.95984,25
197.9921,1000
208.96046,35
226.97074,49
243.99737,130

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
77.03883,12
91.05458,17
102.04643,11
104.04987,9
104.06073,7
118.06535,90
119.07328,946
148.05306,9
156.96514,22
180.96478,82
184.95996,83
197.99209,1000
208.96029,27
226.97088,7

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
65.03872,16
77.03882,157
78.04663,60
90.04676,10
91.0548,130
92.06266,60
93.05722,6
101.03927,9
102.04679,92
103.05439,7
104.04997,104
117.05772,11
118.06551,960
119.07325,1000
156.96455,18
180.9656,27
184.95979,7
197.99142,41

Name: IS_D15-OCTANOIC ACID
Precursor_mz: 160.216476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-PMELWRBQSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
45.06338,207
46.06905,423
49.09038,188
50.09858,815
50.1167,32
50.53482,139
58.93236,81
59.93027,38
61.09425,157
65.08617,215
65.11985,282
66.12602,617
72.594,21
72.65885,44
77.1214,239
78.09341,369
78.27798,44
89.08592,164
96.1033,1000
97.93881,158
99.95927,95
100.95647,120
101.9408,133
112.13131,483
112.26069,43
116.04734,322
122.18281,158
126.94906,186
160.12953,119
160.21707,578

Name: IS_D15-OCTANOIC ACID
Precursor_mz: 160.216476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-PMELWRBQSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
34.06922,261
46.06966,907
49.09102,660
50.09778,868
50.12652,49
51.93814,301
57.9344,421
59.92909,267
62.09869,289
77.08754,396
81.11504,534
82.46184,54
86.09224,653
96.93694,1000
97.10917,760
99.96238,98
100.95728,785

Name: IS_D15-OCTANOIC ACID
Precursor_mz: 160.216476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-PMELWRBQSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
50.09795,771
51.93827,944
53.03413,478
58.93327,404
59.92916,1000
59.94709,41
96.93468,482
114.76536,286

Name: IS_DI-N-OCTYL PHTHALATE-3,4,5,6-D4
Precursor_mz: 395.309376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MQIUGAXCHLFZKX-AMEAAFLOSA-N
SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
Formula: C24H38O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
31.6411,111
39.4656,107
54.00385,115
110.39301,155
158.11615,254
200.94848,1000
241.16317,81
395.17215,337

Name: IS_DI-N-OCTYL PHTHALATE-3,4,5,6-D4
Precursor_mz: 395.309376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MQIUGAXCHLFZKX-AMEAAFLOSA-N
SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
Formula: C24H38O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
120.95355,276
258.95744,430
263.86076,540
327.83464,819
395.20521,475
395.30212,1000

Name: IS_DI-N-OCTYL PHTHALATE-3,4,5,6-D4
Precursor_mz: 395.309376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MQIUGAXCHLFZKX-AMEAAFLOSA-N
SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
Formula: C24H38O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
55.05368,213
81.06901,779
153.04947,1000
395.22431,332

Name: IS_D27-TETRADECANOIC ACID
Precursor_mz: 256.385676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
SMILES: CCCCCCCCCCCCCC(=O)O
Formula: C14H28O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
50.09788,151
57.2188,29
82.15401,279
82.17418,25
83.14587,18
98.18331,369
98.21475,15
106.15534,212
112.13118,156
113.17217,49
120.93611,42
133.08351,135
138.13143,38
160.21358,146
170.92625,78
176.24524,41
180.89231,45
200.61219,19
214.91558,154
256.29956,1000
256.38427,682

Name: IS_D27-TETRADECANOIC ACID
Precursor_mz: 256.385676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
SMILES: CCCCCCCCCCCCCC(=O)O
Formula: C14H28O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
41.60387,52
50.0973,337
50.4966,31
52.98562,94
53.73473,305
53.74273,120
60.93946,345
66.12543,315
71.08437,251
77.11823,375
83.08477,406
85.06534,302
85.10087,162
96.10375,799
96.12685,59
114.93697,655
114.95276,106
140.91669,298
144.56493,97
153.87211,560
157.692,162
170.92538,146
173.99957,193
255.11507,244
256.25552,329
256.29935,1000

Name: IS_D27-TETRADECANOIC ACID
Precursor_mz: 256.385676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
SMILES: CCCCCCCCCCCCCC(=O)O
Formula: C14H28O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
43.5149,23
46.06604,302
49.34904,103
50.09776,1000
57.06784,555
75.34587,66
84.9577,483
86.37269,162
86.41283,19
117.07121,208
128.96141,566
128.98477,46
140.91289,145
144.17287,445
154.83308,76
157.38643,70
162.67909,80
197.73003,53

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
55.01906,17
55.02819,10
59.01398,44
59.02234,19
73.02959,1000
73.03961,490
99.00852,77
99.02071,42
117.01889,164

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.00303,20
41.01101,7
55.01891,49
59.01426,100
73.02946,1000
73.03947,519
99.00836,15
99.02114,9
99.92494,35
99.93799,15
117.01982,13

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.00361,985
41.01055,744
41.02715,37
55.01772,478
73.02998,1000
85.60053,39
92.2553,359
111.21085,156

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99807,21
42.00493,21
42.99913,94
43.00727,39
57.04408,5
112.98399,5
113.06962,6
130.01644,57
130.03436,16
131.0161,16
131.02909,9
131.08266,1000
131.09628,527
131.14143,11
131.15928,6
157.08198,9
174.08745,28

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
41.9981,78
42.01272,13
42.99906,195
43.01233,36
44.91526,9
66.15292,24
68.99605,67
69.01232,23
74.9783,35
74.99709,5
83.06089,15
84.05801,9
84.19855,13
103.03003,6
113.07312,21
113.08414,14
114.05441,7
130.01453,16
131.08281,1000
131.09595,677
131.14338,15
131.21244,5
131.27505,5
131.45772,7
131.52588,14
131.60549,8
132.08353,45
132.10407,18

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
37.95988,65
42.01288,614
42.05569,29
43.0193,432
43.03417,38
43.04172,28
43.95591,55
48.90577,61
62.84569,24
63.96094,249
69.03542,86
84.52364,454
84.5334,1000
90.17402,115
90.18751,41
96.4064,159
110.45368,87
141.19345,124
155.82138,62
171.92015,97

Name: HOMOCITRULLINE
Precursor_mz: 188.1040654
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
30.13594,6
31.33419,5
32.98106,41
39.62218,5
41.99782,128
42.01311,30
42.79835,14
44.99774,193
45.0133,56
47.01289,9
66.45014,36
70.03125,162
72.06819,190
72.09179,7
82.97538,252
82.98543,138
83.0016,23
86.02381,76
93.71307,10
95.87799,32
100.03986,45
100.06424,5
101.01044,29
110.02723,109
110.03788,138
110.0604,49
126.06818,34
127.08447,12
128.03626,12
128.06963,63
143.08366,157
143.22921,5
144.04979,205
144.06239,109
145.09788,1000
145.11354,529
145.50688,15
148.07302,49
154.0661,91
154.09112,14
165.98089,30
168.00999,7
170.07976,85
171.09644,72
188.00879,42
188.03757,386
188.06156,267

Name: HOMOCITRULLINE
Precursor_mz: 188.1040654
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
44.34434,93
46.99581,1000
47.01927,68
58.99773,110
59.98657,554
59.99792,533
60.01638,49
63.97513,393
63.99706,27
71.04835,142
71.06865,52
74.95774,221
78.72608,91
79.62589,135
82.97677,674
82.98527,654
82.99744,176
84.04547,169
93.04777,638
93.08432,16
96.04531,594
96.05541,362
100.06771,57
112.74826,107
121.9923,157
122.28471,65
125.02065,476
125.04387,161
145.09849,810
145.12148,231
145.82353,44

Name: HOMOCITRULLINE
Precursor_mz: 188.1040654
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
39.02419,182
41.10137,24
41.30658,27
44.99232,289
46.99594,1000
47.00349,441
47.01368,145
47.27219,123
59.00559,287
59.98716,489
59.99484,707
70.04118,195
73.02306,67
78.98522,735
79.01624,42
88.97427,45
88.99066,18
95.04998,171
119.05151,258
130.30125,30

Name: PROPIONYLCARNITINE
Precursor_mz: 216.1241321
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
41.01869,13
57.24633,6
58.00675,284
58.0245,65
58.04578,8
58.58449,8
59.01872,49
59.02955,9
73.02883,1000
73.04037,601
73.41653,15
95.31984,16
101.02922,59
101.03672,85
102.04028,225
102.05969,32
102.08629,8
102.34746,7
139.09929,98
139.16528,6
146.08049,107
154.087,33
199.03212,6
201.09977,361
201.11891,170
201.14875,29
201.79491,6
216.11944,100

Name: PROPIONYLCARNITINE
Precursor_mz: 216.1241321
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.96555,8
50.48084,13
58.00669,321
58.01409,238
58.04031,5
59.01406,250
59.03219,55
71.00694,29
73.02914,1000
73.04008,499
73.0745,11
73.22015,16
73.25881,27
73.27665,7
73.31831,16
124.32215,6
130.28941,13
141.07874,135
141.10788,28
141.12463,9
146.09657,66

Name: PROPIONYLCARNITINE
Precursor_mz: 216.1241321
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
47.41538,10
48.77455,10
55.04871,34
55.1519,21
57.03458,455
57.0519,108
58.00621,498
58.01397,265
58.04578,27
73.03126,1000
73.0416,740
73.07694,19
73.28855,87
75.00633,320
75.0242,149
107.76468,87

Name: LYSINE
Precursor_mz: 145.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 55
32.97945,21
39.30548,20
41.99775,45
42.00624,47
42.01532,9
42.94212,20
43.00095,46
43.01616,9
43.1558,8
44.02535,21
56.04993,118
56.07453,9
56.08974,6
56.99518,1000
57.00545,419
57.27006,9
57.28321,8
58.01361,40
59.01489,64
59.02424,111
60.99268,184
61.00291,67
61.11848,13
63.65018,8
70.02904,43
74.0861,13
81.04922,47
82.03091,50
82.05029,21
82.9372,12
83.05242,39
83.07335,10
84.04735,47
84.08043,6
84.23026,6
86.87877,10
87.01552,113
87.04404,8
90.93703,25
90.96428,6
99.07969,42
100.05727,12
100.98602,64
101.03293,5
102.05897,20
102.0695,42
102.08355,8
109.03844,112
112.76675,6
128.0347,97
128.0619,14
145.02796,53
145.06247,38
145.07391,50
145.09776,608

Name: LYSINE
Precursor_mz: 145.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
34.41549,7
39.57391,25
42.03438,68
43.53944,23
52.16377,63
56.04933,501
56.06083,348
56.07714,17
56.08755,13
56.99601,1000
57.00483,746
57.03357,144
57.04675,78
57.06512,11
57.10546,9
58.00622,66
58.99685,355
59.00818,180
59.02424,115
60.99322,843
61.03544,19
61.35974,11
72.00321,93
72.04341,5
72.73093,110
74.02527,93
96.28375,11
100.04349,132
100.0677,33
116.01509,17
118.66172,9
118.68407,8
124.38036,5
130.0833,20

Name: LYSINE
Precursor_mz: 145.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
40.01686,339
40.21481,129
40.78983,31
41.03656,464
42.00839,391
42.0174,32
45.98816,284
59.00822,1000
60.99208,834
61.01915,112
61.03544,17
72.15363,59
109.73556,77
135.3879,39
143.25436,59
143.8752,107

Name: ALPHA-KETOGLUTARIC ACID
Precursor_mz: 145.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)C(=O)O
Formula: C5H6O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
55.01775,15
56.96558,174
56.97898,64
57.03427,1000
57.04441,426
57.07534,15
57.323,21
73.02921,122
73.04167,49
83.01615,24
83.04782,5
87.00525,34
99.00649,17
100.95316,55
100.97681,11
101.02414,943
101.03639,592
101.07811,14
101.10257,7
101.12004,13
101.20136,13
101.28784,7
116.32942,6
144.94348,104
144.96506,33
145.01345,142

Name: ALPHA-KETOGLUTARIC ACID
Precursor_mz: 145.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)C(=O)O
Formula: C5H6O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
55.03837,42
56.97341,726
56.98815,128
57.03399,1000
57.04493,318
57.18321,12
57.39889,12
65.99818,461
66.01715,77
66.03974,26
73.02736,384
73.04472,173
73.05681,28
81.32143,24
89.82148,35
100.96634,63
101.10256,92
115.15587,30

Name: ALPHA-KETOGLUTARIC ACID
Precursor_mz: 145.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)C(=O)O
Formula: C5H6O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
55.01808,1000

Name: SERINE
Precursor_mz: 104.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
33.80604,200
33.82485,92
42.00336,751
46.8215,50
55.52939,222
60.01463,665
63.08859,86
74.04019,1000
74.0606,36
76.64623,352
76.79274,61
87.92299,814
95.77962,85

Name: SERINE
Precursor_mz: 104.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
32.7377,81
43.43021,183
56.98639,99
61.98829,1000
62.00576,240
66.19524,874
97.44648,373
97.46704,116
101.04028,151

Name: SERINE
Precursor_mz: 104.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
36.40407,267
37.48195,517
37.49315,46
49.11746,108
55.01805,1000
81.87719,144
92.30533,158
95.81345,84

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
55.01951,32
55.02718,36
73.02878,1000
73.039,514
73.08325,12
73.17478,5
73.21647,6
73.35634,8
117.01695,26

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
55.01856,1000
55.02725,647
55.04723,24
55.05589,14
55.39382,14
73.02789,689
73.04014,530
73.05037,100
73.06195,19

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
39.99392,209
55.0194,1000
55.03273,219
55.2895,23

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
79.95734,698
79.9687,344
79.99257,16
80.00763,8
80.0176,12
80.14079,12
80.96315,23
80.97725,23
106.98262,8
124.00667,1000

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
79.9574,1000
79.96878,357
80.06655,6
80.10404,13
80.11365,14
124.00734,38

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
52.34722,5
79.95742,1000
79.9687,409
79.99213,30
80.00452,11
80.10402,10
80.14444,16
80.27828,9
80.50574,39

Name: ACETYL-CARNITINE
Precursor_mz: 202.108482
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
43.02734,68
58.00559,283
58.03629,5
59.01312,1000
59.02248,511
59.05714,10
59.07053,8
59.20785,17
73.02745,273
73.04056,162
73.18374,6
73.20747,5
86.07007,12
87.0083,45
87.02053,33
100.0806,84
100.0912,141
101.02549,168
101.04618,31
102.03252,94
102.04406,82
102.05835,53
111.72767,12
116.07276,149
116.0854,167
116.10037,21
116.30265,17
157.04659,54
163.03846,43
163.08282,5
187.08277,94
187.09993,73
202.11021,82

Name: ACETYL-CARNITINE
Precursor_mz: 202.108482
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
43.01831,205
43.03191,80
57.04066,105
58.00565,599
58.01357,312
58.21996,26
59.0131,1000
59.02176,337
59.05018,10
71.06478,71
71.07648,16
71.14098,8
72.05546,60
73.03877,81
73.05596,8
87.00756,40
87.04383,47
101.02506,114
101.03559,137
102.03132,87
102.06517,5
106.04604,52
107.04976,72
107.07182,18
107.08631,5
112.03668,48
112.06218,14
116.07268,117
116.09671,30
127.06092,144
127.0781,87
127.10334,7
134.03708,88
134.43048,10
135.04531,270
135.06841,92
135.0866,21
162.02833,14
163.42086,21
187.10423,163

Name: ACETYL-CARNITINE
Precursor_mz: 202.108482
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
43.91864,59
58.00619,857
58.14231,23
59.014,1000
59.03149,222
69.03488,378
69.04318,564
69.07802,25
107.06071,254
135.04159,94
135.05883,37
135.68647,18

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.00195,46
44.99668,29
45.00479,69
52.86201,15
77.05293,9
79.0532,67
79.06474,43
93.03074,58
107.04895,1000
107.06066,619
107.12764,11
107.31916,22
107.474,10
107.69748,6
132.93487,25
151.04046,245

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
77.04803,76
79.05286,1000
79.07024,304
79.09801,16
93.03242,145
93.0428,122
105.03167,536
105.04744,126
105.06667,31
106.03911,209
107.04747,856
107.0636,647
107.14281,11
107.29754,16
107.98989,64
145.12186,64

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
30.46358,39
93.03256,1000
93.06656,62
106.03785,445

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
41.00295,6
43.01848,35
45.00601,9
57.03608,9
59.01409,1000
59.02394,479
59.06285,5
71.01354,536
71.02474,211
71.05887,6
84.98951,20
85.00292,6
85.02872,21
85.04291,6
89.02429,551
89.03588,251
90.97129,8
95.01567,6
95.02605,5
101.02418,60
101.04441,12
113.02544,68
113.03559,45
119.03494,13
119.04625,9
145.94948,8
146.92843,7
149.04313,9
178.98093,6
179.05451,12

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
43.01886,139
43.02571,76
45.01067,9
53.03839,13
55.02044,8
57.03561,15
57.04676,17
59.01378,1000
59.02299,443
59.0627,5
59.26199,5
71.01357,440
71.18576,6
71.20326,5
72.02653,6
85.00687,13
85.02854,25
85.04072,10
87.04587,9
88.9546,9
89.02471,45
89.03959,13
90.97159,17
90.98786,6
95.01371,26
95.02731,9

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
33.50616,12
37.84193,14
41.00353,466
41.01471,147
41.02538,15
41.28812,25
41.33121,8
43.01874,28
43.08954,15
43.13289,5
45.00832,74
50.34757,18
56.99812,80
57.0099,39
59.01357,1000
59.02459,349
59.24476,11
66.35642,10
66.58609,70
71.0129,54
71.62315,7
73.03041,64
73.03879,100
79.95784,139
92.74651,5
95.95332,71
132.84425,5
136.70499,9
142.60185,5
148.22518,11
149.04015,44
169.42782,14
169.83064,12

Name: ALLOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
43.01845,28
57.03479,5
57.0445,11
59.01375,1000
59.02215,493
59.06185,7
59.60186,7
70.57965,6
71.01301,164
71.0246,86
73.02706,11
83.01589,8
84.9888,50
85.00695,15
89.02413,250
89.03531,177
90.97042,24
90.98688,10
96.96749,7
97.00454,16
101.02528,61
113.02602,66
113.03607,50
119.03561,93
119.04789,66
119.14599,6
146.03379,14
146.92896,10
164.05505,7
164.0655,7

Name: ALLOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
41.42437,6
43.01755,44
43.02664,20
55.03026,24
57.03624,32
57.04361,38
59.01401,1000
59.02347,526
59.06606,8
59.1049,6
59.12795,6
59.30708,10
59.3553,5
59.39546,9
71.01487,150
71.02411,145
71.60308,9
83.01667,26
83.03805,6
84.99232,41
85.00067,29
85.01322,9
85.1797,6
89.02455,33
92.03801,14
119.03526,11
129.90464,10
139.89954,25

Name: ALLOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
41.00275,146
41.01434,28
55.01763,62
55.04315,9
56.99782,74
59.01389,1000
59.02212,310
59.05557,24
59.06383,8
59.28505,12
59.67258,6
63.00812,7
71.01334,88
71.02503,62
72.35108,7
74.71412,12
75.32662,29
78.95957,15
78.96726,41
92.99581,23
93.00746,43
94.92756,18
126.93537,5
132.56081,7
136.6358,6
143.48287,22
154.95968,22
162.91085,11
163.82529,8
166.05232,6
174.38039,10

Name: MELIBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
59.01386,71
59.02302,35
71.01409,82
71.02454,45
73.02953,11
85.02938,5
87.00853,17
87.01886,8
89.0243,667
89.03621,315
101.02432,250
101.03659,126
107.03584,14
107.0472,10
113.02442,84
113.03665,49
119.03472,276
119.04825,144
125.02454,10
125.03658,6
131.03419,38
131.04672,17
143.0345,71
143.04818,29
149.04639,47
161.04493,206
161.05864,96
179.05578,1000
179.07062,493
180.05792,6
221.06791,351
281.09234,7
341.11011,8

Name: MELIBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
43.01848,7
44.99873,5
55.01913,6
59.01377,361
59.02273,166
71.01374,218
71.02446,91
73.02972,29
73.03964,18
83.01317,9
85.02946,16
85.03998,7
87.01064,9
87.02073,8
89.02451,1000
89.03616,489
95.01312,10
101.0242,251
101.03677,111
113.02445,141
113.0369,74
119.03459,200
119.04823,94
125.02502,7
131.0353,24
131.0484,13
143.03454,19
143.05033,8
149.04489,26
149.06139,12
161.04768,43
179.0556,54
179.07068,28
221.06594,196
221.08338,98

Name: MELIBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
41.00342,17
41.00968,9
43.0184,59
43.02665,21
44.99805,15
45.00566,7
51.02407,5
55.01901,31
55.02801,16
57.00686,6
57.03455,19
57.04398,9
59.01384,1000
59.02261,442
68.99507,7
71.01369,355
71.02463,151
71.05893,6
73.02976,45
83.01484,22
85.0297,62
85.0419,27
87.01002,10
87.02028,10
89.0242,169
89.03588,76
95.01452,16
95.02647,10
97.03633,6
101.02478,42
101.03691,23
113.02496,44
113.03676,20
119.03603,7
125.02473,6
221.0671,6

Name: XYLITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 39
43.01859,35
43.02625,17
55.01952,27
55.02797,16
57.03527,17
57.04384,15
59.01379,769
59.02265,367
61.02798,5
69.03461,11
69.04469,8
71.01361,438
71.02443,183
73.0293,153
73.03965,70
77.02574,9
83.01325,24
83.02349,7
85.02964,94
85.03992,40
89.02422,1000
89.0363,447
91.04014,31
91.05224,14
97.02947,24
97.04186,11
101.02415,228
101.03685,111
103.03945,9
113.02387,29
113.03952,13
119.03413,77
119.04886,29
131.03467,21
131.0492,9
133.05257,12
149.04543,26
149.06067,11
151.06086,612

Name: XYLITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
41.00317,31
41.01032,16
43.0186,110
43.02668,37
44.99752,9
45.00798,6
55.01853,134
55.02816,55
56.99906,5
57.00752,5
57.03473,30
57.04387,18
59.01377,1000
59.02246,460
71.01371,460
71.02436,207
73.02979,85
73.03965,47
83.01411,18
83.02517,9
85.02962,24
85.04081,21
89.0243,103
89.03624,47
91.03806,5
101.02506,38
101.03665,22
151.0592,8

Name: XYLITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
31.01742,33
41.00283,261
41.01018,112
41.14099,5
42.0081,31
43.01861,260
43.0281,149
44.99814,55
45.00521,29
51.02306,16
53.01273,50
55.01819,170
55.02932,83
55.36865,7
56.99822,147
57.00925,54
58.00557,10
58.01395,12
58.35044,6
59.01355,1000
59.02374,476
59.05207,12
59.06142,6
59.26999,5
67.02089,27
67.02884,41
68.99762,36
71.01365,470
71.02461,219
71.05817,7
71.0859,13
98.70248,6
119.56156,5
129.96043,8
142.90491,6

Name: MYO-INOSITOL
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 55
43.02988,8
44.99762,74
45.00596,41
51.02324,6
53.03888,9
55.01863,15
55.0281,6
57.03373,22
57.04467,8
59.01359,110
59.02239,52
69.03508,16
69.04419,9
71.01398,88
71.02405,43
73.0293,64
73.03893,33
75.00747,12
75.01815,6
79.01888,9
81.03496,23
81.04816,9
83.01481,43
85.02891,102
85.04014,39
87.00846,592
87.0191,263
89.02414,45
89.03607,24
95.01565,9
95.02678,7
97.02982,65
99.00846,130
99.02058,65
101.02402,81
101.03645,43
105.01955,7
107.01503,11
107.02568,8
113.02457,30
113.03667,19
115.00521,6
117.02038,162
125.02463,99
125.03715,52
129.02056,24
131.03399,5
141.02077,98
143.03305,6
147.02897,12
159.03052,66
161.04592,571
161.06113,290
177.04123,40
179.05596,1000

Name: MYO-INOSITOL
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 71
41.00273,62
41.01081,32
43.01864,87
43.02601,26
44.99768,201
45.00617,82
45.03324,6
51.02327,13
53.0391,16
53.04712,13
55.01891,119
55.02802,80
56.99938,6
57.00726,7
57.03403,123
57.0443,48
59.01353,415
59.02264,207
68.99754,12
69.00832,6
69.03436,78
69.04535,37
71.0135,387
71.02419,163
71.05828,5
73.02966,127
73.03912,66
75.00937,10
75.01795,7
79.01908,52
79.02956,19
80.01995,5
81.03382,11
81.04569,8
83.01367,97
83.02592,42
84.99301,13
85.00283,17
85.02924,209
85.04042,99
87.00858,1000
87.0193,427
89.02361,91
89.03484,39
90.97284,6
90.98433,7
95.01316,36
95.02707,14
97.02984,69
99.00832,265
99.02073,126
100.01576,23
100.03258,12
101.0257,93
107.01289,8
111.00941,10
111.02071,5
113.02504,47
117.019,66
117.03171,36
125.02398,92
125.03798,50
129.01861,9
129.03068,9
141.01926,32
141.03356,26
159.02953,8
159.04776,6
161.04434,104
161.05852,48
179.05498,49

Name: MYO-INOSITOL
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 79
41.00294,729
41.01023,380
41.03831,51
41.04888,15
41.17873,10
43.0187,631
43.02579,246
43.04158,13
43.05258,6
44.99696,540
45.0082,161
45.03154,7
45.22507,7
47.7434,6
51.0248,138
51.1021,6
52.86338,11
53.00291,40
53.01258,62
53.03255,5
55.01848,800
55.02794,438
55.10027,7
55.2089,12
55.22382,12
56.99725,208
57.00838,104
57.03566,114
57.04445,67
58.01317,59
58.02423,29
59.014,1000
59.02341,527
59.04247,35
59.06321,6
59.19214,11
59.21616,5
59.3084,7
67.02082,69
67.02865,99
68.99823,127
69.01492,32
69.03532,93
69.0437,69
69.08216,17
70.72281,8
71.014,529
71.02432,329
71.07101,8
72.99339,15
73.01166,19
73.02779,121
73.04109,46
73.14546,6
75.01011,33
79.01884,84
79.02975,63
82.02551,6
83.01593,6
83.02542,9
84.99401,83
85.00291,62
85.1605,12
86.4804,5
87.00876,417
87.02019,241
87.0404,26
87.05982,8
87.3227,15
88.0353,11
88.76391,12
89.02795,20
89.03586,46
90.28626,5
95.02579,17
97.0291,89
99.00723,179
99.02295,67
113.02116,19

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
41.00315,8
43.01913,15
43.02866,7
55.02009,6
59.01378,1000
59.02276,531
59.05358,13
59.06561,6
59.28407,5
71.0142,176
71.02407,91
73.02866,8
73.0386,5
83.01388,14
83.02855,6
84.01998,10
84.99082,6
85.02711,15
85.03924,7
89.02409,374
89.03603,174
90.97036,8
96.96787,5
97.0285,8
101.02336,138
101.03719,70
113.02495,50
113.03656,17
119.03447,170
119.04876,75
179.05743,11

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
43.01921,34
43.02689,16
54.401,9
55.02073,14
57.03641,6
57.04387,6
59.01368,1000
59.0225,454
59.06233,6
60.01631,5
71.01322,174
71.02454,68
75.60026,5
85.03008,23
85.04067,12
89.02325,42
89.03903,14
90.9844,6

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.00542,37
41.01184,58
43.00346,25
43.01919,123
43.03267,30
43.1169,13
46.30912,15
53.00258,43
53.01277,36
55.01772,99
56.99707,128
57.0084,39
57.70456,7
59.01387,1000
59.02282,395
59.05436,15
59.06138,9
59.35016,8
71.01523,81
71.02427,118
96.079,13
154.821,8
156.47281,16
156.49454,9
158.52809,45

Name: XYLOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-IOVATXLUSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
53.41871,13
59.01409,1000
59.02254,496
59.05442,15
59.0643,7
59.09454,5
59.15435,15
71.01358,108
71.02342,58
89.02469,103
89.03578,69
129.06657,9
141.58998,7

Name: XYLOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-IOVATXLUSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
37.62664,9
38.44049,26
38.45394,7
39.44069,10
43.01934,33
43.04403,5
56.72259,11
56.99956,59
57.01788,11
59.01361,1000
59.02418,399
59.06296,7
59.07231,6
59.09873,11
59.14178,7
59.72813,15
62.0003,11
74.99507,41
75.38889,8
89.03291,53
96.18175,11
126.93196,5
134.04068,79
134.08086,8

Name: XYLOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-IOVATXLUSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
49.24662,94
54.59081,1000
54.61648,60
56.99959,377
57.00738,460
62.54052,43
65.06076,26
68.71417,86
68.77757,34
68.92292,38
72.66519,60
101.0678,43
101.63456,26
102.1783,56
108.70044,34
112.69733,204
122.85788,47
144.73866,121

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
59.01391,49
59.02414,22
71.01376,49
71.02457,22
87.0083,6
89.02422,337
89.03631,144
101.02399,40
101.03649,20
107.03501,13
113.02393,55
113.0372,26
119.03474,209
119.04821,99
131.03473,25
131.0489,14
143.03588,39
143.05,21
149.04491,27
149.06026,12
161.04464,104
161.05946,41
179.05574,440
179.07086,210
281.09133,5
341.11149,1000

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
59.01376,481
59.02277,207
71.01361,274
71.02484,108
73.0417,7
81.03501,5
85.0292,14
85.0398,11
87.00869,11
89.02448,1000
89.03634,480
90.02645,8
101.02416,180
101.03662,83
107.03373,6
112.98479,13
113.02461,191
113.03682,87
119.03535,410
119.04807,232
119.09237,5
120.03768,6
129.01684,7
131.03541,43
131.05056,20
143.03516,20
143.0476,14
149.04751,26
161.04531,53
161.06204,27
179.05656,121
341.10721,34

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
43.018,24
43.02794,8
44.99752,7
55.02006,30
55.02812,18
56.99701,21
57.01014,8
57.03471,22
57.04467,20
59.01407,1000
59.02386,451
59.06203,7
60.02683,5
71.014,301
71.0245,142
73.02934,20
73.03958,16
83.01325,17
85.02955,45
85.04076,25
89.02394,164
89.03687,69
95.01343,22
95.03617,5
101.02492,43
113.02471,34
113.03605,20
119.03267,12

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
41.00379,20
43.01893,24
43.02566,13
52.6317,9
56.9968,20
59.01401,1000
59.02273,509
59.06643,6
61.03012,26
71.01388,399
71.02442,243
71.27066,8
84.99218,39
85.01033,11
85.0307,55
85.04223,33
89.02489,543
89.03606,265
89.07223,12
89.47604,6
95.01314,26
95.03281,10
96.95868,6
97.02873,17
101.02433,45
101.03696,27
113.02326,33
113.03711,17
119.03292,16
119.05099,9
131.04794,9
136.02321,6
152.28891,6
179.0561,12

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
41.00264,43
41.01423,14
43.0201,50
43.02761,51
44.99939,24
45.00601,36
55.01882,41
55.03322,21
56.99999,14
57.00741,20
57.03662,24
57.05451,5
59.01418,1000
59.0239,436
59.05581,11
59.42253,5
71.01346,381
71.0242,151
71.25901,11
71.34695,5
75.0098,8
83.01301,23
83.03201,6
84.99126,32
85.01302,8
85.02909,30
89.02428,49
95.01348,15
96.97701,6
98.97145,16
113.01918,8
121.68597,5

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
41.00369,205
43.0177,566
43.02706,313
43.03801,28
44.44595,42
44.99901,97
45.01189,21
48.04437,49
59.01417,1000
59.02261,562
59.04282,41
59.06435,10
59.1871,26
63.48381,17
64.4873,13
68.74116,29
71.01311,95
75.67159,22
80.15989,39
80.40587,9
84.99179,73
90.97461,12
100.73413,18
101.60288,20
107.74231,20
110.72776,82
118.18085,7
130.74181,17
155.26059,16
158.63538,24

Name: ALPHA-GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
43.01684,6
55.01785,8
57.03385,42
57.04849,8
59.01387,1000
59.02288,519
59.06332,5
71.01394,307
71.0243,141
71.04438,10
73.03124,17
84.98898,30
85.00279,15
85.02987,7
85.03894,6
89.02424,429
89.03619,168
90.97207,17
91.0541,10
95.01345,13
95.0318,6
101.02445,49
101.0365,23
113.02408,96
113.03769,58
119.03567,95
119.07044,5

Name: ALPHA-GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
43.01873,50
43.02589,29
44.99763,11
55.01796,28
55.03064,10
57.03553,11
57.0451,8
59.01381,1000
59.02263,375
59.06187,6
71.0137,162
71.02491,82
83.01627,10
84.98861,8
85.00368,9
85.02692,39
88.95418,10
89.0244,7
89.03615,8
101.02646,20
101.03875,16
143.73797,11

Name: ALPHA-GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
31.20753,40
34.03926,14
41.00333,212
43.02012,229
43.03477,43
43.18308,21
43.59281,29
44.99754,47
48.52002,6
55.95298,11
56.99726,361
57.00901,104
57.02348,12
59.01263,1000
59.02322,621
59.0882,8
59.37296,6
67.02048,83
67.029,134
67.04038,10
71.01273,95
71.02737,24
71.96473,29
71.97355,85
77.59526,18
79.96091,9
81.18994,6
89.69974,8
105.05761,6
107.0114,50
118.93884,29
118.95368,5
130.89299,6

Name: RIBOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HMFHBZSHGGEWLO-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
43.01909,17
43.02715,11
57.00977,6
59.01374,1000
59.0223,451
59.06253,5
59.37163,6
71.01355,200
71.02543,69
73.04167,7
85.03383,8
89.02525,127
89.03842,64
120.93928,12
130.96845,7

Name: RIBOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HMFHBZSHGGEWLO-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
43.01885,120
55.0305,36
59.01366,1000
59.02282,398
59.06139,5
59.13623,11
59.18684,11
71.01395,168
86.16417,10
93.03237,34
122.83473,11

Name: RIBOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HMFHBZSHGGEWLO-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
34.57046,106
40.17055,19
43.11677,127
44.99691,116
45.01286,51
56.99679,467
57.01239,153
57.20047,60
58.00612,544
59.02648,1000
111.61811,47
114.26214,38
118.03856,789
129.6633,37

Name: PALATINOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVXPPJIGRGXGCY-TZLCEDOOSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
71.01517,51
71.03596,10
71.04474,8
89.02347,587
89.05052,43
89.06347,12
101.02284,552
101.03829,149
101.05879,14
113.02485,247
113.04324,66
119.03373,404
119.05876,60
119.0739,11
119.77266,8
143.59932,16
161.04388,292
161.06659,79
161.25981,19
179.05792,1000
179.35512,6
221.06627,356
221.08683,185
221.12343,24
221.16906,6
221.44248,15
222.07528,7
227.08016,94
227.0955,93
281.10003,21
323.1081,12

Name: PALATINOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVXPPJIGRGXGCY-TZLCEDOOSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
59.01328,155
59.0297,23
71.01394,87
71.02459,120
87.0085,60
89.02338,1000
89.03663,421
89.08582,10
89.34734,16
89.41996,7
101.02247,310
101.0426,64
101.05719,10
101.29818,10
113.00263,44
113.023,85
113.03956,86
113.05855,6
119.03807,180
119.05038,153
119.29129,7
119.31292,10
119.39644,8
119.70053,10
149.05384,23
149.07367,9
150.06691,21
161.04347,52
161.06887,8
161.39722,11
179.07428,45

Name: PALATINOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVXPPJIGRGXGCY-TZLCEDOOSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
43.01992,75
59.01446,1000
59.02375,563
59.05372,15
71.01429,222
71.02419,146
83.015,56
83.03498,19
83.16169,5
89.02107,45
119.03473,56
119.04734,91
210.06019,23

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 82
44.99728,25
45.0107,13
59.01539,167
59.02412,183
59.06156,7
66.97508,12
71.01725,128
71.02735,123
73.04188,123
73.81902,5
78.49176,19
81.03375,39
81.05537,5
89.02455,874
89.03602,462
89.05777,41
89.07498,18
89.09516,5
97.02933,430
97.04208,288
97.06947,8
101.0241,928
101.03531,535
101.05083,74
101.08014,15
101.22677,8
101.36487,9
101.43138,31
101.44872,12
101.79567,7
102.19225,19
112.98815,21
112.99913,49
113.02132,135
114.02562,35
114.0507,17
115.03882,337
115.05466,172
115.07011,18
119.03331,438
119.06587,25
119.09308,5
119.26,8
125.02318,71
125.03369,32
125.05188,5
131.03465,73
131.06388,13
143.03322,270
143.05103,122
143.12517,16
149.04715,15
149.05987,9
149.68846,19
160.90719,7
161.04534,1000
161.0582,528
161.10573,24
161.13656,7
161.44101,7
161.45959,9
162.2589,13
179.05738,318
179.06987,301
179.08915,40
179.12136,5
179.16684,8
179.1901,13
179.21451,10
179.27385,12
179.53916,6
179.62761,8
190.72505,10
221.07075,409
221.12364,11
221.28894,5
254.98259,13
261.98329,17
263.07885,99
263.13936,6
264.96538,6
341.10477,60

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 63
41.00367,20
43.02838,38
43.11468,9
43.48971,9
45.00601,29
56.99607,88
59.01388,301
59.02281,136
59.07491,6
59.1043,13
59.20886,42
59.22726,7
59.28878,9
69.03264,18
71.01364,481
71.02397,193
71.04411,17
71.05963,6
73.02956,565
73.04591,139
73.05944,22
73.07398,6
74.03201,38
83.01105,110
83.02597,46
83.04155,8
83.24095,7
87.00964,72
89.02389,1000
89.03663,331
89.08532,6
89.11814,12
89.86202,10
97.02929,515
97.04048,187
101.02488,712
101.03678,375
101.13114,8
113.02248,349
113.04378,66
113.17654,10
113.25788,7
115.04026,135
115.06193,19
119.03398,523
119.05356,217
119.07004,31
119.0912,7
125.02074,44
125.04375,16
131.0342,15
143.03533,102
149.04293,22
161.04417,168
161.05513,122
161.11885,13
161.14973,8
179.05991,50
179.06956,35
179.08788,10
221.06467,401
221.0826,274
221.64059,15

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
41.00331,137
43.0303,5
43.75325,8
44.99701,110
45.00732,51
56.99717,46
57.03441,48
59.01377,1000
59.02266,466
59.06387,9
59.08827,19
59.21406,12
59.28076,12
71.01518,202
71.02455,162
73.02846,195
73.03907,111
79.01984,34
79.03759,18
83.01333,105
83.0289,57
86.00065,52
87.00839,48
87.02445,46
89.02351,113
89.36388,5
97.0455,38
100.66634,16
101.02303,128
101.04673,25
113.02485,162
113.0433,39
113.05849,7
115.03852,27
119.04757,33

Name: TAGATOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-OEXCPVAWSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
41.00069,7
43.01808,20
44.99908,30
45.01261,8
55.01877,13
59.01411,1000
59.02324,410
59.06142,6
59.0971,10
71.01345,546
71.02452,259
72.02895,24
73.03324,5
84.02019,23
85.00348,21
85.03011,36
85.03904,26
89.02409,578
89.03626,276
90.02637,13
90.04214,7
101.02283,53
101.03954,18
113.02563,60
113.03818,58
119.03444,14
122.03887,19
122.06549,5
123.18917,7
151.09384,20

Name: TAGATOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-OEXCPVAWSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
41.0118,15
43.01848,198
43.03043,53
51.02565,15
55.01953,19
57.04642,24
59.01368,1000
59.02194,422
59.07142,11
59.10956,7
59.15483,10
59.27858,7
59.57252,6
71.01367,468
71.02414,251
71.05931,8
84.99047,37
85.0099,11
85.031,35
85.47197,8
89.02357,78
89.03595,31
90.97166,14
95.01572,8
99.01289,12
103.7861,5
103.79672,8
113.02496,30
124.49237,7
137.92247,7

Name: TAGATOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-OEXCPVAWSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
39.29213,12
41.01848,57
43.02014,246
43.02761,157
43.05269,8
43.22637,32
44.99683,391
45.00775,161
45.03356,18
45.3679,66
55.0204,91
55.03504,20
57.03603,187
59.01629,1000
59.02375,896
59.05598,22
60.22339,21
60.23467,23
60.25844,7
69.57906,12
70.78723,46
71.01257,102
92.32179,7
106.02712,18
119.17637,25
120.11906,14
153.80643,7

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 58
41.00253,8
43.01864,27
43.02695,11
44.99783,69
45.0069,27
51.0242,48
51.0334,22
55.03003,6
57.03466,353
57.04437,142
59.01405,962
59.02292,399
68.99837,13
69.0352,48
69.04441,25
71.01398,241
71.02476,114
72.99334,33
73.0037,15
73.02999,13
73.04168,7
75.00867,159
75.01949,84
77.02393,6
83.01312,24
83.02737,13
85.02985,218
85.0405,117
87.00905,67
87.01949,26
87.0447,24
87.05833,8
89.02492,1000
89.03635,530
97.02985,17
97.04209,14
99.00897,334
99.02125,161
101.02602,39
111.00832,151
111.02388,55
113.02412,42
113.03727,21
115.03966,7
117.01943,75
117.03257,41
119.03591,17
119.04876,8
129.0194,324
129.03274,152
131.0354,22
131.0493,13
141.01935,134
141.03365,88
149.04657,34
149.0605,24
159.03152,54
177.04248,526

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
41.00303,10
41.01074,5
43.01929,29
43.02808,17
44.99847,19
51.02421,45
51.03328,21
55.01864,23
55.02849,9
56.99818,26
57.00766,12
57.03462,137
57.04439,58
59.01408,1000
59.02291,461
68.99968,5
69.03493,15
69.0449,7
71.01401,220
71.02458,96
72.99316,27
73.00444,12
73.02855,9
75.00896,54
75.01923,27
83.01437,24
83.02448,13
85.02961,63
85.04083,30
87.00904,25
87.02132,17
89.02461,100
89.03646,46
97.02869,6
99.00879,33
99.02116,18
101.02418,7
111.00862,27
111.02154,14
129.02029,12
141.02275,8

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
41.00295,75
41.01104,40
43.01885,72
43.02721,46
44.99803,56
45.00639,26
49.00937,7
49.01544,6
51.02336,33
51.03441,12
53.00549,6
53.01306,6
55.0186,88
55.02894,44
56.99874,96
57.00739,61
57.03503,46
57.04484,24
58.00623,20
58.01947,7
59.01413,1000
59.02278,435
59.05505,11
69.03452,6
71.01407,81
71.02462,52
72.99417,17
73.02734,5
75.00851,34
75.02012,27
83.01392,15
83.02634,6

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
43.01843,21
44.99657,16
55.01763,15
55.02421,10
56.99901,46
57.01383,8
57.03497,10
59.01368,1000
59.02244,507
59.14484,5
59.18958,7
71.01369,152
71.02299,106
72.02943,11
72.96997,7
89.02533,149
89.03588,98
148.03612,15

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
39.89392,17
40.07358,8
41.01175,49
42.1839,46
44.16345,55
47.44147,10
55.02011,43
56.22525,20
57.03545,27
59.01312,1000
59.02336,712
59.05596,15
59.37125,32
59.55375,7
66.81847,6
71.01352,61
71.02429,47
73.02686,66
75.01653,10
76.71906,21
76.72514,6
91.80842,6
121.0657,22
124.61289,11
130.54741,6
137.7269,30
140.02771,55
146.98423,7

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
34.87949,46
37.0741,79
39.44034,33
57.99259,140
59.01322,1000
59.02661,204
61.28516,171
61.44577,114
71.61123,158
72.05007,180
81.17727,59
86.01439,822
86.05452,39
89.27518,91
93.31962,46
93.47747,112
97.98019,345
97.99948,174
101.93945,119
112.78129,66
117.13681,40
124.22809,141
124.25238,53
134.27413,164
141.71951,59

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
43.01843,21
44.99657,16
55.01763,15
55.02421,10
56.99901,46
57.01383,8
57.03497,10
59.01368,1000
59.02244,507
59.14484,5
59.18958,7
71.01369,152
71.02299,106
72.02943,11
72.96997,7
89.02533,149
89.03588,98
148.03612,15

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
39.89392,17
40.07358,8
41.01175,49
42.1839,46
44.16345,55
47.44147,10
55.02011,43
56.22525,20
57.03545,27
59.01312,1000
59.02336,712
59.05596,15
59.37125,32
59.55375,7
66.81847,6
71.01352,61
71.02429,47
73.02686,66
75.01653,10
76.71906,21
76.72514,6
91.80842,6
121.0657,22
124.61289,11
130.54741,6
137.7269,30
140.02771,55
146.98423,7

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
34.87949,46
37.0741,79
39.44034,33
57.99259,140
59.01322,1000
59.02661,204
61.28516,171
61.44577,114
71.61123,158
72.05007,180
81.17727,59
86.01439,822
86.05452,39
89.27518,91
93.31962,46
93.47747,112
97.98019,345
97.99948,174
101.93945,119
112.78129,66
117.13681,40
124.22809,141
124.25238,53
134.27413,164
141.71951,59

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 46
43.01937,8
43.02797,8
44.99769,80
45.00692,29
53.04846,5
59.01402,69
59.02311,26
71.01396,111
71.0245,51
73.02966,130
73.03977,63
81.03514,31
81.04636,17
83.01462,52
83.02563,37
87.00979,29
89.02447,286
89.03614,135
97.02961,265
97.042,111
99.0448,18
99.057,9
101.02438,801
101.0367,394
107.03609,8
113.02419,63
113.03728,34
115.03925,97
115.05282,50
119.03499,148
119.04786,84
125.02484,46
125.03674,21
131.03692,20
133.05073,10
143.0351,311
143.05001,170
149.0454,29
149.06053,13
161.04508,1000
161.05847,502
162.04732,7
179.05531,362
179.07056,166
221.06837,61
263.07943,86

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 58
41.00336,6
43.01902,84
43.02706,42
44.99806,150
45.00683,74
53.05075,9
55.01958,15
57.03513,11
57.0443,9
59.01403,378
59.02297,185
59.05518,5
69.03471,18
69.04463,13
71.01396,405
71.02456,192
71.05976,7
73.02956,541
73.04002,252
81.03471,93
81.04578,44
83.01421,98
83.02417,48
85.0297,28
85.03985,17
87.0087,57
87.01997,30
87.04401,7
89.02451,544
89.03623,277
97.02974,442
97.04207,204
97.08141,6
99.00917,6
99.04561,12
99.05859,8
101.02418,1000
101.03689,470
112.98595,7
113.02447,203
113.03685,111
115.04002,125
115.05257,61
119.03458,253
119.04808,130
125.02392,65
125.03747,38
131.03429,42
131.04971,19
143.0348,103
143.05049,47
149.04527,22
159.02819,9
161.04671,212
179.05545,40
179.07118,25
221.0682,70
263.07379,6

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 54
41.00224,14
41.01145,9
41.03923,8
43.0195,178
44.99799,73
45.00669,32
51.02462,15
51.03297,14
55.01886,177
55.02838,73
56.02143,7
56.99906,21
57.00755,15
57.0345,57
57.04374,31
59.01435,1000
59.02393,472
59.06312,6
59.20092,5
60.01729,7
68.99665,16
69.00665,20
69.03409,77
69.0453,28
71.01404,376
71.02463,211
71.04269,11
73.03051,526
75.00959,15
75.01846,9
79.01863,41
79.03178,24
81.03461,31
81.04629,15
83.01387,135
83.02576,66
84.01988,12
85.0306,143
87.00815,75
87.02503,24
89.02473,73
89.0365,39
95.01299,50
97.02953,139
97.04043,83
99.02396,7
99.05853,6
101.02411,131
101.03684,61
113.02358,57
113.03772,40
119.03388,14
119.04875,6
125.02765,6

Name: PSICOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-JDJSBBGDSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
43.0182,25
43.02719,13
56.99934,9
59.01375,1000
59.02272,440
71.01378,404
71.02445,196
71.05604,6
73.02852,7
83.01727,9
84.99161,17
85.00004,11
85.02878,20
85.04202,11
89.02438,588
89.03606,289
95.02159,8
96.95954,5
101.02324,35
101.03581,12
113.02547,42
119.03657,9
149.04446,5

Name: PSICOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-JDJSBBGDSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
41.00305,43
41.01658,8
43.01868,111
43.02747,46
44.99702,7
55.01783,39
55.0288,12
56.99897,8
57.00727,12
57.03606,18
57.04394,16
59.00498,6
59.01376,1000
59.02262,454
59.06346,7
59.393,7
64.42907,7
71.01374,466
71.02444,199
73.03785,7
81.07094,9
83.01745,7
84.02305,11
84.99085,17
85.00003,11
85.03128,19
85.04285,9
89.02524,50
89.03612,41
90.98203,8
101.02764,8
101.03621,14
113.02406,6
151.08216,7

Name: PSICOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-JDJSBBGDSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
33.12699,18
34.12241,23
36.35582,20
36.55138,158
39.72474,17
40.34701,13
41.00554,209
41.0354,6
43.01816,453
43.04158,23
44.99907,179
45.00591,117
45.01527,35
45.02459,5
50.18982,6
53.21674,16
55.10535,47
56.99758,445
57.01685,54
57.0387,23
57.18851,56
57.20467,12
57.2178,12
57.87015,46
59.0139,1000
59.02174,543
59.05612,13
59.13092,14
59.29002,15
59.84924,65
62.17264,24
71.01325,845
71.02488,397
71.03655,57
71.14452,53
71.69076,9
72.75689,14
72.79543,13
72.97276,9
78.97266,62
78.99736,9
96.9599,146
96.97701,89
96.9907,24
116.44949,10
129.57231,94
131.35052,11
137.26631,14

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
41.00248,7
41.01158,6
43.01884,45
43.02607,20
45.03391,6
55.01874,67
55.02824,34
57.0341,26
57.04441,12
59.01372,605
59.02254,269
71.01378,566
71.0243,267
73.02957,84
73.03926,45
77.02461,5
83.01428,46
83.02548,28
85.02974,74
85.04039,43
89.02441,1000
89.03614,469
91.039,6
97.02924,13
101.02427,421
101.03663,209
103.03902,24
103.05256,9
113.02421,25
113.03738,15
119.03507,91
119.04789,53
131.03528,26
131.04827,15
133.05076,37
133.0651,24
149.04565,26
151.06104,396

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
41.00275,34
41.01056,13
43.01857,169
43.0267,92
44.9974,14
45.00719,8
55.01836,265
55.02822,101
56.99729,9
57.034,43
57.04483,17
59.01368,1000
59.02259,450
69.03428,7
71.01378,699
71.0243,334
73.02946,59
73.03929,37
83.01392,73
83.02514,29
84.02316,5
85.0295,45
89.02398,118
89.03629,53
101.02426,85
101.0362,40
151.06125,6

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
33.9237,41
33.93578,37
33.95368,7
41.00238,278
41.01075,124
41.15442,6
43.0187,550
43.02672,309
43.0431,16
43.19213,6
45.00619,75
45.19024,6
53.00318,37
53.0204,10
55.01872,271
55.02845,170
55.04687,5
56.99739,146
57.00687,55
57.04615,25
58.00568,24
58.01692,13
59.01384,1000
59.02237,409
59.05423,9
59.20571,8
59.28597,7
69.03516,22
71.01351,619
71.02483,225
71.05518,8
71.1064,6
71.21263,7
71.28526,11
71.44436,5
71.50209,6
84.02352,17

Name: LYXOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-AGQMPKSLSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
43.01911,10
56.99724,10
57.03436,8
59.01415,1000
59.02379,520
71.01389,158
71.02456,80
85.02908,15
85.04052,6
89.02433,182
89.0364,91
101.02474,9

Name: LYXOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-AGQMPKSLSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.00334,14
41.01127,8
43.0188,32
43.02701,18
55.01806,8
56.99865,15
57.03338,16
57.04549,9
59.01375,1000
59.02263,444
71.01546,74
71.03082,12

Name: LYXOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-AGQMPKSLSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
30.00786,14
34.50916,10
39.36413,8
56.22013,8
56.99697,416
57.00967,201
59.01363,1000
59.02382,291
59.04804,10
59.52898,30
63.4394,64
75.96139,97
107.48263,10
120.93933,46
135.25712,23

Name: N-ACETYL-MANNOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-ZTVVOAFPSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
39.94377,17
42.00858,38
58.02956,86
59.01379,1000
59.02289,360
59.05345,8
59.14799,7
59.48178,7
59.54621,10
79.83382,12
89.00085,13
89.02405,148
89.03472,82
100.04064,299
100.05122,153
100.09218,5
101.02648,92
101.03719,82
101.06103,5
101.28473,11
112.98842,12
117.99677,64
118.01764,11
118.74102,8
119.03394,331
119.04621,153
119.07448,8
119.10195,6
120.06627,7
163.98493,12
220.05041,6
220.07801,30

Name: N-ACETYL-MANNOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-ZTVVOAFPSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
37.26943,7
41.99756,90
42.01074,37
44.81291,7
51.04801,7
55.02058,37
55.03858,10
58.09098,7
59.0137,1000
59.02346,663
59.05373,15
59.067,6
59.16595,7
59.39337,7
59.62123,8
59.69639,11
75.02138,15
83.01014,18
84.01603,28
84.02959,12
89.02383,107
89.03446,50
96.96194,65
96.99788,5
100.03921,335
100.05244,126
100.07206,10
119.0329,23
195.61335,9
205.08684,81
205.13874,5
218.90261,14

Name: N-ACETYL-MANNOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-ZTVVOAFPSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
42.00779,307
42.70053,31
43.01686,97
48.34371,12
58.0486,113
58.06979,17
58.34287,9
59.01378,1000
59.02716,463
59.04021,41
59.066,17
59.0751,32
69.0183,21
83.14639,8
95.76289,40
153.73802,9
158.61487,40
160.03662,213

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.03935,13
43.01886,10
57.03466,60
57.04425,31
67.01901,18
67.02921,9
85.02962,304
85.04025,146
87.00888,476
87.01956,228
101.02439,17
101.03655,8
103.04062,7
111.00879,1000
111.0214,561
112.01375,7
129.0195,102
129.03239,47
130.99843,36
131.01246,19
147.03076,13
154.99813,11
173.00919,40
173.0244,19
191.01917,254

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
39.02432,15
39.03141,11
41.0031,13
41.03953,115
41.04777,54
43.01891,98
43.0268,45
57.03479,203
57.04424,105
59.01437,26
59.02425,15
67.01909,166
67.02947,82
85.02961,538
85.0402,239
87.00897,1000
87.01939,489
101.02266,6
103.04041,6
111.00868,767
111.02144,418
129.01873,19
129.03126,12
130.99658,7

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
39.02369,332
39.03178,138
41.00341,317
41.0107,154
41.02784,8
41.03947,196
41.04637,107
43.01875,437
43.02678,164
57.03445,1000
57.04418,410
59.01456,122
59.13998,6
65.00372,5
67.01899,407
67.02917,203
67.06189,5
85.0293,136
85.04108,58
87.00907,360
87.01946,165
111.01079,124

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
60.67361,6
85.0287,1000
85.0394,445
85.07673,25
85.08635,8
85.16774,6
85.23504,10
85.34933,9
100.92374,15
111.00904,61
111.03087,15
111.17738,22
129.01926,137
129.0331,57
171.96124,32

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.0387,923
41.04734,528
41.06037,72
41.08243,19
42.04249,251
42.05727,73
57.03547,53
68.99436,101
83.0629,141
85.02932,1000
85.07616,9
111.00665,103
111.0197,71
111.14791,44
135.67411,13
158.91136,15

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
67.02262,107
67.03969,36
73.00587,1000
73.02662,131
76.96855,485
89.22673,163
99.93468,254
111.13689,108
111.33116,107
140.92533,121

Name: THREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
56.01341,33
74.02487,1000
74.03734,483
74.07041,14
74.18709,9
74.2181,8
74.52276,7

Name: THREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
56.0135,137
74.02577,1000
74.03508,551
74.06028,18
74.07689,8
92.0455,146

Name: THREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
56.63565,73
65.0137,1000
65.03019,395
65.67352,65

Name: PURINE
Precursor_mz: 119.0363201
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
65.01592,13
92.0249,28
92.03791,10
119.03634,1000

Name: PURINE
Precursor_mz: 119.0363201
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.01443,22
50.00568,12
50.01302,11
64.01957,13
64.99433,7
65.01506,202
65.02486,90
67.03279,51
67.04065,74
68.02769,7
90.00919,32
90.02095,30
92.02603,184
92.03682,138
92.06217,8
119.036,1000

Name: PURINE
Precursor_mz: 119.0363201
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.01321,99
41.02195,49
41.03263,8
50.00355,44
50.02039,9
64.00765,100
64.01676,87
64.03906,9
65.0145,1000
65.0248,424
65.06631,8
65.1142,7
65.12829,13
67.02957,113
67.04112,51
68.02609,77
68.04312,22
68.05458,11
77.88972,15
90.01257,24
90.03279,6
90.35953,8
92.02554,129
92.04542,38
119.03863,104

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
41.99786,381
42.0066,175
56.99727,57
57.005,144
58.02985,120
58.04133,57
58.05214,7
59.01589,74
59.02449,145
59.03517,28
67.03107,129
67.04646,62
70.02967,156
70.04421,150
71.03655,83
74.0405,49
84.04521,148
84.0616,30
101.07567,195
101.09962,46
101.1136,12
109.04188,558
109.06362,106
109.07807,20
127.05263,879
127.0653,799
127.17895,14
127.47701,27
128.03739,257
128.05006,134
128.25307,10
145.06271,1000

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.99892,1000
42.00646,777
42.03395,26
42.19318,53
44.66667,59
46.94782,9
54.03532,318
54.05955,22
57.00762,98
58.04741,12
59.47651,9
71.02777,44
74.0405,133
84.04818,401
84.06258,90
101.06879,231
101.09263,73
127.0502,436
127.06919,222
127.08492,34
128.03534,122

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.01228,175
41.99776,1000
42.0079,192
42.01796,26
42.03121,9
42.08747,32

Name: URIC ACID
Precursor_mz: 167.021064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
Formula: C5H4N4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
41.99864,262
42.01002,99
56.9944,68
59.98431,123
60.99246,61
61.20972,9
62.90118,16
69.95685,19
82.97457,358
82.99254,92
83.00652,17
96.01872,204
96.03431,126
122.96779,771
122.9816,304
123.01233,37
123.14341,29
124.01527,662
124.2738,14
124.52396,12
125.00916,7
128.03418,43
128.05419,18
167.02067,1000

Name: URIC ACID
Precursor_mz: 167.021064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
Formula: C5H4N4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
31.29321,52
41.99974,417
42.00611,312
57.0023,44
60.99281,693
61.01927,30
69.00966,242
82.97516,539
82.98454,363
83.00136,21
83.02914,9
96.02102,852
96.03949,181
96.11302,17
124.01509,1000
124.02944,357
128.03629,76
167.0206,638

Name: URIC ACID
Precursor_mz: 167.021064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
Formula: C5H4N4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99974,179
42.01525,61
56.99686,160
57.01274,56
59.98616,1000
59.99512,755
60.01282,46
60.0271,27
69.05285,10
124.69463,47

Name: N-ACETYLNEURAMINATE
Precursor_mz: 308.0987052
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
87.00883,1000
87.01934,461
87.14859,8
87.25861,6
87.52795,16
88.02265,21
89.03643,9
98.06543,45
98.07554,47
119.0352,196
119.04969,68
119.07487,7
126.05705,14
126.06825,31
128.03866,31
170.04481,166
170.06258,83
212.05256,20
220.08682,9
253.21636,5
290.08538,37
290.10926,14
308.09849,161

Name: N-ACETYLNEURAMINATE
Precursor_mz: 308.0987052
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
56.05143,14
83.02599,22
87.0102,1000
87.06755,7
87.26375,7
87.34922,5
98.06263,116
98.07297,101
98.09766,5
100.04297,24
100.0539,21
126.07606,5
140.00043,17
170.04855,93
170.07758,13

Name: N-ACETYLNEURAMINATE
Precursor_mz: 308.0987052
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.00268,208
41.01222,223
41.02108,10
42.00849,87
43.02,341
43.05324,17
54.04219,70
58.02857,140
58.05656,7
59.01374,303
59.02971,59
59.04039,20
71.05105,225
71.05991,198
87.00839,1000
87.01877,344
87.04419,19
87.19015,13
98.06314,426
98.08245,111
98.0962,14
100.04388,70
100.06786,26
124.0049,79
173.51464,8

Name: GLUCURONOLACTONE
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYUXSRADSPPKRZ-SKNVOMKLSA-N
SMILES: C(=O)C(C1C(C(C(=O)O1)O)O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
41.00318,19
44.99685,67
45.00833,19
45.01772,6
51.02486,45
51.04195,8
55.01877,35
55.02868,19
57.03513,138
57.0436,94
59.01379,139
59.02217,60
67.01777,13
68.9985,14
71.02454,8
72.99222,28
73.03002,21
83.01381,54
83.02561,22
84.02052,45
84.03607,14
85.02932,1000
85.04054,473
85.08723,9
85.21556,5
85.42344,6
85.44019,5
87.00704,10
87.04408,13
95.01444,265
103.00256,35
103.01878,24
112.01641,12
112.03007,8
113.02448,946
113.03769,497
113.18455,9
113.20765,9
113.24345,6
131.06938,10
135.00872,6

Name: GLUCURONOLACTONE
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYUXSRADSPPKRZ-SKNVOMKLSA-N
SMILES: C(=O)C(C1C(C(C(=O)O1)O)O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
43.01919,52
44.99813,237
45.00641,120
45.02248,9
51.02329,104
51.03534,40
55.01851,388
55.02847,134
55.05889,8
56.99904,78
57.00706,35
57.03432,821
57.04486,285
57.07421,9
59.01359,616
59.02287,253
59.05364,9
67.01982,31
67.02927,44
71.0137,59
71.02422,26
73.00579,32
73.0449,13
83.0152,65
84.02176,96
84.03519,40
85.02959,1000
85.04015,441
85.07756,10
85.28302,6
85.35343,8
85.59705,5
91.01988,7
91.0279,17
95.01381,206
95.02563,141
112.01807,19
112.03002,37
113.02478,188
113.03792,88
113.05859,8
114.03577,14
124.63256,5
140.07255,17

Name: GLUCURONOLACTONE
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYUXSRADSPPKRZ-SKNVOMKLSA-N
SMILES: C(=O)C(C1C(C(C(=O)O1)O)O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
41.00305,534
41.01202,219
41.02539,20
41.15848,23
43.01915,415
43.04112,12
44.99878,544
45.00602,245
45.18108,54
45.2254,13
51.02326,104
55.01875,956
55.03376,185
55.05521,8
55.15324,16
55.28347,10
57.01787,7
57.03477,371
57.05954,14
57.08093,7
59.01374,1000
59.02713,252
59.04264,17
59.13634,8
59.44295,6
67.01791,30
69.00121,25
71.03631,30
71.0656,23
73.03044,36
79.95838,106
79.96728,180
80.98078,39
83.05404,11
84.01996,41
85.02955,144
112.93669,31

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 124.0169038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
62.96459,9
77.97597,6
78.9593,1000
78.97035,496
79.96657,12
79.98018,6
94.99036,73
95.0029,33
106.00577,13
106.0202,6
106.99047,105
107.0027,40
124.01707,1000

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 124.0169038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
62.96496,16
77.97574,11
77.98522,7
78.95939,1000
78.97046,512
79.96814,47
93.98326,7
94.99114,8
95.00245,6
106.00604,8
106.99076,25
107.00385,12
124.01753,18

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 124.0169038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
62.96434,117
62.97409,69
76.97992,8
77.97593,11
78.95919,1000
78.97048,472
79.96824,16

Name: 3-SULFINO-ALANINE
Precursor_mz: 152.0023027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
42.03417,6
78.96253,8
78.97054,11
86.02315,9
88.04065,1000
88.0526,436
88.09077,14
152.00611,26

Name: 3-SULFINO-ALANINE
Precursor_mz: 152.0023027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
37.34092,9
39.78466,12
42.03592,25
42.04916,11
44.99709,44
45.01331,5
63.96331,113
63.97257,92
71.01333,52
72.00046,18
84.04327,24
88.04084,1000
88.05211,438
88.09791,5
88.18921,8
88.2317,6
88.56169,5
97.25142,10
106.02946,42
106.0541,10
108.76599,5

Name: 3-SULFINO-ALANINE
Precursor_mz: 152.0023027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
33.10134,288
33.10733,419
45.80955,623
45.82598,157
45.84487,49
63.9638,1000
63.98303,115
63.99188,43
64.4486,172
68.99534,622
72.9056,28
76.13628,66
78.96079,189
92.05212,129
94.90117,20
104.98676,43
121.12152,22
121.13873,23
130.83371,59

Name: ALLANTOIN
Precursor_mz: 157.0367141
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
41.9992,922
42.00644,414
42.02171,15
42.03557,12
42.16635,21
42.3335,19
42.42406,13
58.00394,65
58.02217,15
71.02487,84
72.96061,82
72.97673,58
85.03005,59
90.9882,26
97.00569,1000
97.03912,29
97.09155,7
97.16193,13
114.02975,541
114.0406,277
114.12929,16
114.17725,15
114.57864,10
114.93974,31
116.95027,401
116.97293,65
117.03065,16
130.49198,18
157.03827,111

Name: ALLANTOIN
Precursor_mz: 157.0367141
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
38.78231,41
41.99922,763
42.00621,481
42.01529,102
59.02478,734
59.0591,13
78.95753,203
78.97608,53
97.00717,727
114.02916,566
116.95196,1000
116.97193,199
138.89594,48

Name: ALLANTOIN
Precursor_mz: 157.0367141
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99841,1000
42.01069,244
42.02098,53
42.03114,16
48.57582,6

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
72.01761,21
72.02951,7
74.02458,664
74.03445,329
74.07087,6
74.11779,6
116.05095,663
116.06407,358
116.19084,8
116.44581,9
130.08701,6
142.06689,178
142.09389,27
142.12524,5
142.50666,11
159.09279,363
159.12197,61
159.15759,7
186.05567,12
203.08524,1000

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
42.04202,82
74.02378,855
74.03631,326
74.06742,10
74.34656,8
116.05094,1000
116.06343,602
116.10198,28
116.11968,8
116.17968,7
116.4832,9
117.03894,13
125.80263,6
128.25837,7
130.06549,72
130.08112,51
130.10287,10
142.06365,350
142.08285,136
142.39857,10
159.09278,62
186.05574,20
186.29275,17
203.07837,24

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
116.05176,1000
116.06357,702
116.09311,29
116.1047,14
116.4983,27
140.04581,56
142.06321,153

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 218.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
57.67065,9
64.07661,19
65.39772,9
73.03179,80
73.04252,63
91.55784,12
99.01046,92
99.03376,13
114.02144,104
114.04547,16
116.04138,19
117.01939,1000
117.05338,35
117.07693,9
117.36662,13
117.41574,31
117.62277,19
117.81541,6
118.05161,648
118.1182,7
118.20383,7
138.05294,59
139.05564,63
140.02922,182
140.05735,36
146.04712,106
146.06723,56
147.04519,206
147.06487,83
147.0855,14
168.89036,37
176.45649,9
186.04212,66
214.21817,6
218.0359,127
218.0693,154

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 218.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
38.88843,82
42.00016,228
42.01432,54
42.78481,29
62.00319,72
62.02235,15
72.04461,24
72.10066,14
73.0281,1000
73.04235,318
73.05693,44
73.07441,11
73.70611,26
89.02693,89
89.03642,148
97.01745,23
98.02404,139
98.04456,40
99.00822,248
99.02768,118
99.05239,9
99.08302,5
100.0634,20
100.3531,7
100.97399,109
100.99763,19
114.02141,115
115.03662,83
116.03945,120
116.06389,42
117.01975,379
117.03194,318
117.05822,19
117.40171,67
118.05057,673
118.06807,360
118.08302,38
129.3306,9
146.05043,116
147.04567,238
147.0649,73
147.62123,30
190.72097,30
200.84341,35

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 218.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
33.09914,14
43.15402,38
72.0564,457
72.06821,107
73.03072,1000
73.03899,729
73.05086,167
73.06738,25
84.02642,174
115.022,261
152.28943,51

Name: GALACTITOL
Precursor_mz: 181.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
43.01964,40
44.99734,27
59.01368,295
59.02701,52
59.03757,13
71.01307,319
71.0246,125
71.04459,9
73.02976,152
73.04622,24
82.4946,12
85.03276,53
85.24739,6
87.00882,50
89.02379,553
89.03832,367
97.02507,38
101.02362,581
101.05463,15
101.20289,6
113.0257,64
113.04725,26
113.06203,10
115.03692,67
115.05352,29
119.03361,264
119.04932,148
119.09316,5
121.05166,37
121.06569,77
131.04055,27
163.05877,172
163.07929,48
163.09682,9
181.07281,1000

Name: GALACTITOL
Precursor_mz: 181.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
43.0187,86
43.02909,39
44.99849,40
52.28922,12
53.04329,22
53.05086,40
55.01805,228
55.03059,73
58.00607,22
58.05631,6
59.01388,1000
59.02256,381
59.05616,10
59.12131,6
59.16303,13
59.1764,5
59.24057,7
71.01397,594
71.02418,299
71.05959,12
71.10411,8
73.02952,119
73.03958,48
81.03345,12
83.01344,198
83.04787,7
85.02836,136
85.04046,74
89.02448,344
89.0387,176
89.14438,7
95.02385,43
101.0232,357
101.03894,219
101.21976,11
113.02411,120
113.04372,26
113.06574,6
119.03794,34
119.06282,15
131.03133,7
163.06186,39

Name: GALACTITOL
Precursor_mz: 181.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.00248,48
43.01805,135
43.031,28
44.99897,39
45.00626,21
55.01823,317
55.02773,114
55.04349,21
55.05897,6
55.29461,13
56.88856,34
56.90018,8
56.99854,65
57.00755,33
57.03395,67
57.05187,8
59.01385,1000
59.02638,269
59.0541,11
59.34225,9
71.01458,121
71.02441,98
83.01104,55
83.04471,6
101.02941,27
101.04677,6

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
128.03592,1000

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
128.03445,1000

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
54.69057,1000

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.95879,694
78.97056,292
79.0063,12
79.04714,7
96.97022,20
96.98079,14
134.04591,5
150.04314,20
150.0607,6
195.00581,21
303.0463,8
346.05911,1000

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
78.95933,1000
78.97032,490
79.00598,26
96.96982,113
96.98188,54
150.04159,79
150.05604,49
150.98288,8
150.99699,10
176.99457,25
177.01214,9
195.00485,49
195.0233,26
211.00574,10
211.02009,5
346.05492,58

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
78.9592,1000
78.97034,468
79.00616,19
79.07796,7
80.03887,16
96.97016,196
96.98209,119
107.03436,39
107.05141,16
108.01902,53
108.03639,14
109.02223,17
133.01634,193
133.03014,86
134.04552,40
140.07387,7
150.04364,138
150.05652,83
150.97831,8

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 65
55.02568,39
55.15206,14
57.01011,13
59.01432,826
59.02425,379
59.05446,11
59.06441,8
59.14723,7
59.45498,9
69.03485,57
69.05294,19
71.01417,160
71.03099,36
71.04394,7
71.22692,6
72.99373,686
73.00391,375
73.02937,214
73.03883,175
73.12415,10
73.14304,6
73.25007,10
75.00952,20
75.0215,8
77.02244,28
83.01379,102
83.03231,45
84.02033,79
84.04231,16
85.03005,286
85.04343,138
85.06154,18
89.02396,478
89.03657,149
89.05652,22
89.07564,10
89.14137,6
95.01445,126
99.01097,71
99.02071,100
99.24913,5
101.02552,476
101.30464,9
103.00477,415
103.02346,99
103.04186,51
103.05177,72
103.06564,13
113.02489,1000
113.03727,533
113.08114,20
113.12514,7
113.14381,15
113.19538,6
115.00743,33
115.03276,10
119.03359,9
131.03566,99
131.05081,87
131.06468,8
133.01354,96
133.02928,32
133.07707,7
163.02185,61
193.03591,133

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
43.02972,12
44.99703,62
45.00839,15
47.02391,33
51.02321,29
55.02974,25
56.99747,37
57.00486,26
57.03511,96
57.04437,73
57.13613,5
57.15981,13
59.01429,1000
59.02307,575
59.04108,31
59.06307,9
59.21139,7
59.29431,5
59.97325,7
69.03907,26
69.04716,44
71.01389,507
71.02423,300
71.05963,10
72.99382,318
73.00352,206
73.02892,132
73.03963,75
73.16682,6
73.56568,9
83.01392,45
83.02613,17
84.02359,46
84.03271,48
85.03048,431
85.06378,11
85.08089,9
85.10978,9
86.04843,37
89.02437,126
89.04495,19
95.01572,30
101.02295,70
101.03998,23
103.00257,110
103.02125,25
113.02654,174
113.04942,33
113.06329,6
113.558,6
115.0026,25

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
41.01353,227
43.0185,814
43.02808,333
43.03837,41
43.05289,9
43.07375,8
44.99932,1000
45.00614,772
45.03366,8
51.2717,35
55.01824,202
55.03341,80
57.03466,226
57.05211,27
57.06629,7
59.01515,955
59.02434,837
59.06708,18
59.07775,6
71.01354,619
71.02904,130
71.04227,17
71.26212,12
71.33547,19
72.99486,500
73.00325,384
73.02429,16
84.02304,66
84.04233,8
85.04241,98
95.02898,14
150.3785,9
150.39981,6

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 166.0145816
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
78.03491,1000
78.04465,514
78.08233,13
78.08918,8
78.37499,9
78.56585,6
78.973,8
122.02477,998
122.03812,372
122.08304,9
122.28496,5
122.51234,7
122.53144,8
166.01361,18

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 166.0145816
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.03411,1000
78.04556,687
78.06679,32
78.2981,12
78.37819,7
78.4273,15
122.0241,79
122.05066,18
122.06806,5

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 166.0145816
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
40.44553,74
42.22046,174
51.02462,1000
51.03367,357
78.04482,266

Name: PARAXANTHINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99753,38
42.00652,22
108.01893,7
122.03621,829
122.0496,356
122.11808,8
135.01198,10
164.03442,179
179.00428,14
179.05755,1000

Name: PARAXANTHINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.99794,167
42.00652,100
95.02628,9
96.05521,5
107.01113,28
107.02631,11
108.02109,40
121.02722,10
122.03571,1000
122.04809,406
122.10404,7
122.14148,11
122.35379,6
123.04278,11
135.02805,13
164.03315,92
164.04849,49
179.05661,73

Name: PARAXANTHINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
41.01618,17
41.99741,683
42.00705,232
42.02398,11
42.03074,9
67.02932,85
67.04315,23
67.38796,33
68.0117,119
79.01848,277
79.02952,150
79.04097,29
79.0684,5
92.02604,57
92.0483,12
107.01185,415
107.02664,165
107.04725,28
108.0204,1000
108.03216,541
108.05763,28
108.07061,11
108.08525,7
108.14601,8
108.18994,10
108.72204,29
109.53158,5
121.30279,13
122.03675,188
122.05705,49
122.07715,7
122.18468,24
135.00541,110
135.03051,39
135.05632,8
164.05227,40

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
43.0188,10
92.04939,20
92.06543,9
108.04684,210
120.04496,14
120.05664,9
136.03924,9
138.05576,1000
138.07081,485
138.11692,58
182.04587,318

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
43.01867,18
43.02728,14
65.01287,5
69.03521,6
79.018,15
79.0317,9
92.05036,113
92.06255,68
94.02939,23
95.03699,9
108.04539,1000
108.05818,449
108.11382,21
109.05582,6
110.06058,10
120.04446,74
120.05778,32
122.02582,6
123.03166,29
123.04585,16
136.03952,9
138.05597,464
138.07039,236
138.11704,18
182.04818,7

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 46
39.0237,58
39.03769,9
40.01874,44
40.95839,18
41.0032,178
41.0107,63
41.02592,7
49.00824,155
49.01738,159
49.03681,13
51.02392,251
51.03899,46
65.00331,275
65.01346,126
67.02068,20
69.03235,25
79.01848,945
79.02959,450
79.22912,10
79.42102,20
79.4396,6
80.06338,93
80.08204,20
82.02837,38
92.05216,101
92.06167,106
94.04604,34
94.05963,9
106.02823,66
106.04759,18
107.03777,156
107.2703,6
107.29911,19
107.68356,11
108.04628,1000
108.08026,27
108.17922,6
120.04514,88
120.05823,79
120.07412,9
122.02467,234
122.03992,94
122.06743,13
123.02764,62
135.03242,28
136.04406,41

Name: ADENOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
78.97296,26
134.04733,33
134.06152,15
158.92402,59
158.93971,30
176.93257,14
290.99279,6
328.04333,62
408.00573,45
408.02594,27
426.02556,1000

Name: ADENOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
78.95861,975
78.97066,412
79.01628,12
79.36266,9
96.97337,29
96.99176,6
134.04726,1000
134.06198,447
134.10805,11
134.12939,9
134.1661,9
134.58472,10
134.71779,9
135.35583,6
158.9262,649
158.94002,364
158.99542,6
159.27241,6
176.95559,8
272.95525,191
272.97702,82
290.96559,46
291.0044,8
328.0468,282
328.38738,6
346.0532,32
346.08461,23
408.01548,451
408.0818,13
408.66429,7
425.85602,8
426.02354,542

Name: ADENOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
78.95955,1000
78.97032,511
79.00686,17
79.19558,6
79.211,13
96.96998,45
96.98448,27
97.28226,8
134.0475,177
134.06044,87
134.08937,6
158.92477,285
158.93999,121
159.23304,9
174.99179,7
210.99748,26
211.02609,10
211.15231,5
214.91584,7
272.95987,18
328.03338,9
346.04931,18

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
82.03104,9
128.03498,1000

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
52.01615,192
52.03106,42
52.05577,6
54.03272,107
73.44623,10
82.03026,273
82.04088,288
82.07533,6
82.28293,8
128.03426,1000

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
35.32442,120
41.00293,1000
41.01638,251
107.0449,827
107.06889,211

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
78.95859,254
78.97009,96
96.9705,72
134.04746,24
134.06918,7
150.97955,8
192.98767,16
193.00653,8
211.00201,35
346.05879,1000

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
78.95888,1000
78.96984,520
92.02487,5
96.96947,382
96.98126,197
108.03549,6
134.04729,114
134.0615,70
138.97969,37
138.99436,26
150.98033,47
150.9965,21
192.99308,18
211.00197,50
346.05511,153

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
78.95893,1000
78.97001,488
79.00577,20
92.02511,6
96.96921,253
96.98163,111
107.0369,22
134.0469,243
134.06133,114
135.04129,7
138.97874,10
150.9821,11
151.00113,6

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
54.03489,223
54.09339,6
56.04999,85
56.06193,36
58.02992,423
58.03924,196
58.05557,18
58.07756,11
84.04483,29
84.06007,5
84.10267,8
85.03019,41
85.05183,12
97.6353,5
98.06251,77
98.08534,14
100.07706,766
100.08901,394
100.13019,16
100.44342,11
100.46082,7
102.05656,1000
102.0693,465
102.09344,36
102.12134,5
102.13264,5
102.15738,12
102.28722,14
102.42431,8
102.55802,16
102.58618,8
126.0544,203
126.06902,82
126.33348,7
144.06717,564

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.0098,41
41.99886,140
42.02011,9
52.02126,20
54.03405,1000
54.04435,376
54.07332,15
54.13722,12
56.05107,241
56.06676,55
58.02958,645
58.04577,196
58.05638,35
58.17029,13
84.04499,148
84.05754,55
98.08564,9
100.07574,429
100.08965,133
102.05583,713
102.06933,223
102.0905,23
102.13615,5

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.9974,1000
42.00807,545
52.02135,998
52.03579,242
52.90928,123

Name: GLUCONIC ACID
Precursor_mz: 195.0510267
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)O
Formula: C6H12O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
44.99826,8
47.01352,6
56.99783,16
57.00786,6
57.03451,47
57.04437,23
59.01389,110
59.02304,52
71.01372,21
71.02474,11
73.02964,6
75.00895,493
75.01921,247
85.02975,49
85.04067,26
87.0089,103
87.01946,44
87.04506,6
89.02444,59
89.03642,25
99.00865,185
99.02136,84
101.02431,10
119.03609,7
129.01914,367
129.03253,173
141.01953,7
159.03071,41
177.04078,52
177.05666,25
195.05082,1000

Name: GLUCONIC ACID
Precursor_mz: 195.0510267
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)O
Formula: C6H12O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
43.01917,13
43.02748,14
44.99794,21
45.00658,8
47.01364,47
47.02225,20
55.01934,15
55.02825,7
56.99802,141
57.00778,58
57.03474,155
57.04428,72
59.01394,408
59.02281,175
69.03418,6
71.0139,124
71.02488,56
72.99374,11
73.00439,7
73.0301,11
73.03949,6
75.00896,1000
75.01915,499
83.01421,8
85.02954,87
85.04058,37
87.00887,126
87.01976,56
87.04345,6
89.02493,56
89.03672,29
99.0091,120
99.02107,65
101.02447,13
101.03729,6
129.01977,84
129.03458,39
195.05253,42

Name: GLUCONIC ACID
Precursor_mz: 195.0510267
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)O
Formula: C6H12O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 50
39.0234,7
41.00288,76
41.01062,27
43.01942,159
43.02678,98
43.04199,8
44.99821,120
45.00641,75
45.0342,15
47.01395,244
47.02184,132
47.04996,6
51.02374,32
51.03351,18
55.01877,172
55.029,82
56.99823,317
57.00739,161
57.03514,135
57.04417,90
59.01436,1000
59.02378,414
59.05499,11
59.12045,9
59.47361,5
67.01808,16
68.99814,9
69.0331,7
71.01519,189
72.9934,56
73.00359,40
73.02947,14
75.00884,889
75.01964,422
75.05429,12
75.06368,9
75.13874,5
75.15385,6
75.21562,6
79.01818,9
84.02303,58
84.03296,37
85.02988,21
85.04591,7
87.0096,25
87.01784,21
99.00897,10
99.92565,11
116.93037,5
159.89185,6

Name: KYNURENINE
Precursor_mz: 207.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
42.00603,16
65.00184,14
72.0094,169
72.01949,110
72.03858,5
92.04837,11
107.04726,10
110.98773,9
112.98827,8
116.05078,8
118.06624,99
118.08034,48
128.05153,372
128.1104,5
128.5304,6
131.03762,119
131.05171,59
144.04504,742
144.05918,358
144.30589,6
144.44623,5
146.06088,973
146.07565,485
146.12528,11
172.03883,95
172.0583,52
172.07631,9
190.05039,1000
190.06526,582
190.12289,11
190.29674,7
190.3511,6
190.6781,7
206.92646,14
207.07664,21

Name: KYNURENINE
Precursor_mz: 207.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
41.00311,19
42.5841,6
48.01545,6
71.45562,5
72.00897,61
72.01813,35
77.05134,12
82.97432,22
82.98767,22
92.05179,44
92.07398,5
114.98848,18
114.99903,23
116.04899,7
118.06663,156
118.07914,108
118.19228,5
128.05102,95
128.07521,17
131.03853,239
131.07992,6
131.10348,6
131.44618,6
137.02219,14
137.04252,8
144.04583,1000
144.05938,476
144.12214,5
144.16238,11
144.17912,8
144.2083,7
145.04388,10
146.05971,61
146.07593,24
152.91984,16
169.07533,10
174.85807,8

Name: KYNURENINE
Precursor_mz: 207.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
38.3957,14
43.55842,7
47.79177,6
72.00883,60
72.02372,19
77.04012,43
92.04921,309
92.06524,123
92.10518,48
100.97345,7
102.036,38
102.06235,13
116.04994,220
116.07265,35
131.03757,32
131.05516,10
140.20688,8
141.35147,8
144.04548,1000
144.10814,13
144.35524,10
144.38778,25
145.03109,16
145.82426,7

Name: DEOXYURIDINE
Precursor_mz: 227.0673455
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99881,49
42.00604,31
59.01327,5
68.99621,25
69.01251,6
94.02962,6
111.01977,1000
111.03275,497
112.02236,13
112.98535,128
112.99671,62
113.03541,8
184.06417,9

Name: DEOXYURIDINE
Precursor_mz: 227.0673455
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.99797,234
42.00635,106
59.01409,23
66.03432,6
68.99539,131
69.0049,51
94.03006,13
94.0427,11
108.04303,9
111.0199,1000
111.03257,483
112.98605,52

Name: DEOXYURIDINE
Precursor_mz: 227.0673455
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
40.01937,8
41.99814,1000
42.00624,517
42.0329,17
42.04155,9
56.99784,11
59.01357,86
59.02432,31
66.03406,17
67.04032,18
68.02492,14
68.99593,282
69.0053,168
111.01921,180
111.03225,88
150.9425,7

Name: 1-METHYLADENOSINE
Precursor_mz: 280.105128
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
133.03818,12
133.05317,6
148.06333,1000
148.07749,590
148.37289,5
149.06272,15
149.08033,13
280.10474,5

Name: 1-METHYLADENOSINE
Precursor_mz: 280.105128
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
133.03908,38
133.05313,19
148.06285,1000
148.07771,486
148.12534,16
149.08136,11

Name: 1-METHYLADENOSINE
Precursor_mz: 280.105128
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
78.00625,5
92.02518,62
92.03628,31
106.03045,29
117.01758,15
120.04691,6
132.0323,86
132.04501,45
133.04112,1000
133.10033,15
133.11625,7
133.2982,6
146.04728,99
146.06883,27
148.06294,793
148.07733,437
148.12724,11
149.83544,6

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
62.17544,8
78.9589,300
78.96997,145
96.96921,1000
96.98096,514
97.0211,13
97.03243,6
139.89144,6
143.03357,7
184.00175,44

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
33.12496,6
43.13961,14
43.14876,5
78.95942,871
78.96955,547
79.00506,12
79.23838,5
79.24756,7
79.36526,9
96.97071,1000
97.0828,5
97.14513,6
97.17574,7
97.26465,7
98.06476,5
177.44985,6

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
46.59096,30
61.11681,6
62.97802,10
78.95886,1000
78.97004,446
78.99133,25
79.00398,8
79.05906,5
79.17034,5
79.25075,5
79.70073,9
94.39351,11
96.96672,28
99.92319,14
180.29939,7

Name: PICOLINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
37.11677,6
41.99758,88
42.01286,12
48.07054,6
78.03431,1000
78.04904,332
78.07062,19
78.43952,12
78.50724,6
78.81545,8
82.17767,17
82.97205,11
121.77812,6
122.02477,237

Name: PICOLINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
30.98674,86
33.99699,980
69.0182,86
70.2448,116
94.02933,1000
94.04958,275

Name: PICOLINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
45.25825,345
45.27462,44
56.80555,58
64.78651,960
64.80317,298
64.82555,66
109.80478,58
117.78838,1000
117.80365,356
117.82628,51

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
55.05387,6
57.03498,980
57.04405,662
57.06256,31
57.08512,11
57.10179,6
57.23068,9
57.27264,28
59.0138,430
59.02421,128
59.04322,11
99.04528,1000
99.0559,403
99.08126,29
99.09691,11
99.13462,9
99.34233,11
99.36658,8
99.46492,7
100.02741,10
101.02671,345
101.15513,6
101.17081,6
161.04654,152

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.00114,16
55.05464,92
57.03433,1000
57.04431,456
59.01358,297
59.02389,109
59.04274,7
78.9768,12
99.045,135
99.05863,109
101.02948,5

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.0031,349
41.01053,94
41.34875,50
57.03486,1000
57.04454,497
57.06241,40
57.08604,18
57.18833,8
59.01218,142
59.02367,149
143.88737,102

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 100.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
45.00849,400
54.03527,899
54.06005,41
56.9969,1000
57.01338,160
57.03636,210
57.04412,248
80.14005,37
100.02254,508

Name: NORVALINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNDPXSYFESPGGJ-BYPYZUCNSA-N
SMILES: CCCC(C(=O)O)N
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
68.06303,25
70.07016,21
70.07888,33
116.07208,1000

Name: NORVALINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNDPXSYFESPGGJ-BYPYZUCNSA-N
SMILES: CCCC(C(=O)O)N
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
52.01861,380
113.75214,239
116.07136,1000

Name: PHOSPHONOACETIC ACID
Precursor_mz: 138.9801839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
SMILES: C(C(=O)O)P(=O)(O)O
Formula: C2H5O5P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
62.96425,9
76.97951,57
76.99041,28
78.9588,1000
78.96998,467
94.99014,802
95.00232,370
120.97127,26
138.97959,166

Name: PHOSPHONOACETIC ACID
Precursor_mz: 138.9801839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
SMILES: C(C(=O)O)P(=O)(O)O
Formula: C2H5O5P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
62.96372,7
76.97981,50
76.99078,24
78.9589,1000
78.96996,486
79.96645,8
94.9905,61
95.00253,34

Name: PHOSPHONOACETIC ACID
Precursor_mz: 138.9801839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
SMILES: C(C(=O)O)P(=O)(O)O
Formula: C2H5O5P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
48.98571,13
48.99321,10
62.96414,106
62.97366,50
76.98027,69
76.99033,46
78.95875,1000
78.97004,462
79.9671,15

Name: ARGININE
Precursor_mz: 173.1043997
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.01363,27
59.01386,49
59.0215,36
59.03223,10
71.06263,9
111.04453,57
111.06526,14
112.08941,9
112.09981,13
113.51342,6
114.05832,12
131.08241,1000
131.09663,504
131.14226,17
131.23612,10
131.39491,8
131.42049,6
131.4584,5
131.62968,6
131.71419,5
156.07544,110
156.0956,53
173.05207,31
173.07986,10
173.10586,72

Name: ARGININE
Precursor_mz: 173.1043997
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
32.94739,5
41.01379,57
41.02342,26
45.0084,16
57.045,10
59.01354,40
59.02974,7
67.00141,31
72.02379,18
85.08625,36
110.07123,14
111.04513,36
112.08877,10
113.06952,16
131.08199,1000
131.09652,462
131.1875,6
131.24323,8
131.35074,9
131.84905,8

Name: ARGININE
Precursor_mz: 173.1043997
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
39.17265,64
41.01508,1000
41.04785,17
41.13448,45
69.01238,48
72.00672,91
81.03188,132
81.05242,29
110.33704,9
111.22953,18
113.27289,14

Name: CYSTATHIONINE
Precursor_mz: 221.0601519
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
32.98138,82
120.01098,375
120.03277,46
120.0469,18
120.22211,16
134.02797,1000
134.04048,558
134.08884,7
134.83676,8
134.90292,12
134.9877,8
144.65473,7
221.06103,298

Name: CYSTATHIONINE
Precursor_mz: 221.0601519
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
61.12769,29
120.01128,599
120.02913,158
120.06974,10
120.40126,90
120.42813,78
134.02724,1000
134.0647,46
134.0801,11

Name: CYSTATHIONINE
Precursor_mz: 221.0601519
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
62.48274,684
69.01807,1000

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
66.04482,13
68.05399,146
68.07045,26
71.01537,92
71.0236,74
71.045,7
73.03028,76
73.04779,15
84.04346,117
84.05818,64
94.02614,31
99.02398,6
110.02687,6
112.03747,50
112.05469,13
127.22552,6
127.61383,20
128.03497,350
128.04723,142
130.05149,1000

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
30.52174,30
69.00367,159
71.01194,48
83.07978,84
83.09275,11
88.0228,116
88.04559,9
101.04002,52
112.98097,46
114.98915,22
131.05624,36
131.08153,1000

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
69.03271,129
71.16328,112
72.02392,1000
76.1422,331

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
73.63877,805
78.54735,1000
78.56583,245

Name: GALACTARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DSLZVSRJTYRBFB-DUHBMQHGSA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
43.01876,5
57.03455,67
57.04387,31
59.01404,74
59.02416,43
71.01427,59
71.02419,30
72.99289,8
75.00853,13
75.01998,5
85.02945,1000
85.04027,423
87.00856,16
87.02038,6
89.02447,95
89.03623,41
101.0249,6
103.00331,38
103.01574,15
115.00343,8
129.01936,47
129.03498,25
133.01585,132
147.03071,65
191.01945,161
191.03437,81
209.03176,587

Name: GALACTARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DSLZVSRJTYRBFB-DUHBMQHGSA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
43.01902,55
43.02672,22
44.99718,11
47.01257,10
47.02375,7
55.01924,65
55.02823,41
56.99785,31
57.0082,9
57.03462,402
57.04421,177
58.03751,5
59.01391,419
59.02292,228
68.99907,8
71.01398,495
71.02441,237
71.05959,7
72.01776,8
72.99328,85
73.00311,49
73.03052,7
75.00859,94
75.01954,46
83.01413,8
83.02582,11
85.02948,1000
85.04049,400
86.0342,10
86.04823,7
87.00837,54
87.02567,12
89.02444,298
89.03645,131
101.02627,16
103.00386,16
103.01698,11
111.00756,7
111.02329,7
115.00429,34
115.0178,25
129.0196,17
129.035,13
133.01341,136
133.02704,59
147.02907,11
191.02023,12
209.03119,17

Name: GALACTARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DSLZVSRJTYRBFB-DUHBMQHGSA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
41.00342,197
41.01499,29
43.0187,497
43.02695,246
43.15122,5
44.99742,194
45.00696,71
45.03437,37
45.04806,11
47.02355,35
53.01048,16
55.01896,348
55.02743,247
55.10808,6
56.99798,125
57.03457,247
57.04422,124
59.0141,681
59.02395,322
61.00285,16
64.17287,8
68.99756,36
69.01472,12
71.01376,1000
71.02467,455
71.22385,5
71.25024,6
71.73506,6
72.99313,311
73.00385,121
75.01108,49
75.02045,49
77.99968,11
80.97726,9
84.02346,13
85.03173,86
87.00825,14
87.02245,8
121.94348,22
153.32826,6

Name: N-METHYL-GLUTAMATE
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
70.08163,11
85.02723,30
85.04858,7
98.06188,38
114.05949,11
116.07161,994
116.08422,611
116.13063,15
116.14441,8
116.22084,6
116.31087,6
116.32392,9
117.24206,11
142.05062,1000
142.06513,519
142.11286,22
142.15425,10
142.1798,7
142.25987,12
142.38631,6
142.45267,7
142.83451,5
160.05978,309

Name: N-METHYL-GLUTAMATE
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
45.27212,14
56.05085,187
57.03636,236
57.04316,129
57.05448,50
57.07019,7
59.02407,114
85.02687,150
85.03978,40
98.06579,205
98.07521,387
98.10452,10
98.13009,9
101.0275,152
116.07059,1000
116.0863,598
116.11229,35
117.31745,33
134.97166,37
142.0513,371
142.06643,338
142.09619,19
145.15302,47

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
44.5525,12
46.69062,6
71.01416,347
71.03052,109
71.04463,7
71.05388,6
71.13696,10
80.96596,621
80.97538,468
81.01168,25
81.96519,22
86.02419,343
86.03603,187
86.06184,7
95.01024,151
95.02949,49
126.0196,67
126.04453,17
150.97181,326
167.99558,1000

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
71.0132,342
71.02334,140
71.04424,8
80.96473,1000
80.97567,435
81.00909,10
81.02094,5
81.16425,10
81.17741,6
81.21499,14
84.65804,8
86.02614,60
86.04496,14
150.98398,30
167.99593,55

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
71.01419,177
71.03354,26
79.95681,30
79.97023,65
80.96468,1000
80.97888,333
81.01444,11
81.31869,29
126.91077,12

Name: HOMOCYSTINE
Precursor_mz: 267.047873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
38.58924,5
39.73835,13
72.00965,901
72.01916,423
72.05389,13
72.19813,5
72.23948,20
72.44342,9
88.02479,38
88.03572,21
88.04889,7
114.98798,304
114.99938,295
115.0146,43
115.12969,9
132.01274,1000
132.02622,678
132.07249,17
132.08842,5
132.1208,5
134.02994,765
134.08715,11
134.78195,5
153.03608,10
166.0002,52
172.94721,24
172.97846,7
206.47138,6
222.9112,35
223.02674,13
245.39921,25
245.41286,55
267.04202,185

Name: HOMOCYSTINE
Precursor_mz: 267.047873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
39.03326,5
41.00372,16
70.99564,270
71.01215,43
71.03061,6
72.00894,1000
72.02096,649
72.05578,13
72.07131,8
72.39019,21
72.60026,10
88.02355,372
88.04242,83
88.40141,15
113.00305,63
114.98565,783
114.99716,389
115.04365,8
127.89673,26
132.0108,502
132.02545,256
132.07249,11
133.0167,21
134.02853,243
134.04417,120
142.09197,23
207.02097,20

Name: HOMOCYSTINE
Precursor_mz: 267.047873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
64.96294,125
70.99636,671
71.02807,13
72.01131,1000
72.04179,15
72.07122,6
72.28379,18
88.03907,102
88.05215,13
88.3719,11
114.79808,5
133.56803,26
138.59278,13
162.43605,14

Name: XANTHOSINE
Precursor_mz: 283.0684081
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
151.02545,1000
151.04063,443
151.09,9
153.97552,11
190.94656,6
220.89255,9
238.88435,11
283.06749,646

Name: XANTHOSINE
Precursor_mz: 283.0684081
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
108.02035,16
108.03361,7
151.02587,1000
151.04047,508
283.06663,21

Name: XANTHOSINE
Precursor_mz: 283.0684081
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.9981,225
42.00652,99
53.01411,8
65.9976,17
80.02479,30
80.03577,12
108.02043,762
108.03239,362
133.01532,14
151.02587,1000
151.0407,492
152.02834,7

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 361.1629772
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
107.0512,15
108.05638,21
109.04067,12
110.02762,7
113.08418,8
124.03966,18
127.06873,18
132.05629,79
138.08182,24
167.04431,107
167.06438,36
167.39852,7
179.04672,24
189.11463,28
189.1352,24
203.09431,664
203.11049,375
203.16701,10
203.26432,11
203.38225,8
203.71079,7
204.07769,9
204.2457,7
229.07071,6
233.10301,65
233.13173,19
246.1054,8
247.08649,778
247.16472,9
247.28018,16
263.11448,55
264.12579,14
274.09002,20
281.12493,16
300.14123,8
318.16084,31
318.20175,5
319.0051,5
343.15298,103
343.79947,5
344.21438,9
361.16547,1000

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 361.1629772
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 83
42.00826,9
42.02182,6
58.02989,132
58.04019,96
67.03009,112
67.04199,61
68.05188,17
68.06003,24
82.03234,22
82.0533,6
84.01026,45
93.04869,6
96.02463,30
99.02165,18
108.05799,166
109.03927,19
109.05585,22
113.26163,6
120.05956,11
121.0361,21
121.05419,16
123.05835,20
124.03902,60
124.05991,11
127.05067,79
127.07323,17
132.05703,275
132.09601,10
135.05886,27
135.07116,32
136.04786,11
136.0654,26
136.07464,19
136.09221,8
139.05185,22
144.05205,10
150.0672,8
153.06249,26
160.08676,13
166.92102,6
167.02142,22
167.04607,476
167.06132,274
167.11132,6
168.04425,13
168.06912,7
172.08546,15
176.08212,52
176.10653,12
179.0437,110
179.06625,31
180.0612,20
189.11336,55
189.13518,31
190.10168,28
200.26731,12
203.09647,1000
203.16807,13
203.18916,9
203.37318,6
203.47068,9
204.07692,38
204.12156,7
208.93577,5
215.08874,16
219.09331,39
219.12845,6
220.10705,15
224.13108,7
229.07369,13
233.10222,105
233.12255,37
247.08381,167
263.11496,247
263.13391,180
263.22781,6
264.10358,26
264.13638,12
264.23827,5
318.16176,5
343.14878,46
343.16703,21
361.16281,39

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 361.1629772
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 122
40.01886,38
41.99849,391
42.00713,143
42.10069,6
44.01379,50
44.02247,27
58.03029,517
58.07059,6
58.4621,18
66.46179,21
66.46971,49
66.48105,8
67.03024,506
67.07455,10
80.04849,96
80.06178,28
81.04724,85
81.06196,22
82.03136,310
91.02843,18
93.04668,120
95.02281,64
95.04302,17
96.02463,26
99.01727,47
99.05852,41
99.07581,11
106.04654,6
108.05716,213
108.07477,59
108.09223,10
109.01522,61
109.0402,301
109.06269,83
109.0775,19
110.02384,39
110.06836,125
110.0852,37
110.55052,14
112.0401,26
113.0719,184
113.0906,64
113.17676,17
113.40961,15
114.05792,10
118.04264,38
118.05629,41
118.32798,11
120.05497,48
120.08107,12
121.05058,23
122.02347,50
123.0593,100
123.08212,18
123.36685,11
124.04034,1000
124.05462,402
125.07101,54
125.09049,21
126.01771,19
127.05108,106
127.07429,26
127.09224,6
128.03422,38
132.05675,333
132.07275,144
132.30245,8
135.05345,81
135.07461,23
137.0547,22
137.47407,17
138.06939,21
138.08182,41
139.01537,23
139.05106,117
139.06472,47
144.05434,76
144.07892,25
148.05625,32
150.08848,35
151.07377,73
151.11626,8
152.08294,188
152.11044,30
152.14753,6
153.0706,29
153.08341,32
160.08555,126
160.10493,40
162.03334,18
162.04659,24
166.0617,36
166.07478,60
167.04779,747
167.12189,5
167.21995,12
167.39852,20
167.45698,9
174.07708,33
174.10061,8
179.06933,25
179.08793,9
184.0938,38
186.09366,27
190.42779,10
192.11982,10
193.10823,19
194.05956,24
201.07462,26
203.09055,101
206.11734,22
219.08528,87
219.10356,29
219.1233,13
220.13271,6
235.07768,13
236.12848,20
246.11891,39
263.11046,52
263.13288,30
263.16013,5
263.38006,10

Name: 3-METHYLCROTONYL-COA
Precursor_mz: 848.1497978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BXIPALATIYNHJN-TVCSPYKZSA-N
SMILES: CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
Formula: C26H42N7O17P3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
32.88751,476
35.8365,357
75.81193,357
158.07261,448
181.97852,510
240.06515,1000
284.8779,179
408.00448,357
439.95374,542
506.56501,759
582.85903,536
652.26383,149

Name: 3-METHYLCROTONYL-COA
Precursor_mz: 848.1497978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BXIPALATIYNHJN-TVCSPYKZSA-N
SMILES: CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
Formula: C26H42N7O17P3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
53.2993,48
76.46994,124
78.08768,159
307.91927,42
408.03958,518
408.51003,41
421.12833,332
426.07868,76
501.10585,152
501.13474,90
501.30382,132
575.19057,967
654.42277,1000
654.44884,985
654.48451,173
661.46375,675
661.50878,428
678.28287,41
688.89498,428
688.94971,69

Name: 3-METHYLCROTONYL-COA
Precursor_mz: 848.1497978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BXIPALATIYNHJN-TVCSPYKZSA-N
SMILES: CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
Formula: C26H42N7O17P3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
83.0897,79
83.0987,160
94.65224,23
95.46714,18
95.53166,10
134.04955,237
134.06095,191
134.18571,20
158.94257,157
174.97826,185
176.96007,29
239.61274,8
272.9579,92
328.03763,65
346.06647,263
346.08498,417
400.13199,24
408.00509,1000
408.04397,330
408.10858,8
408.39876,26
408.46097,18
410.31022,34
426.0199,573
426.04462,347
483.07143,129
487.97479,196
488.41737,59
501.08222,591
501.10138,536
501.13307,102
501.84083,8
502.54994,107
519.11573,25
525.80162,11
554.61753,15
615.11726,96
618.32588,59

Name: 2'-DEOXYGUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
158.92605,61
158.95597,9
238.89211,13
238.91194,7
256.9567,6
279.17126,21
279.20478,6
408.00538,19
408.04368,13
408.9519,5
426.01024,13
503.00148,5
505.98995,1000

Name: 2'-DEOXYGUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
78.96018,42
78.97647,9
158.92687,1000
158.97208,26
176.93366,148
176.95628,41
176.97824,7
230.0275,20
238.88645,69
238.90012,72
238.92962,13
239.27355,12
239.28965,17
239.33804,10
246.00727,25
246.02858,17
256.96456,39
256.98341,24
407.62478,6
408.01239,359
408.43933,10
408.46012,15
409.04326,9
426.02481,112
427.01798,25
427.05399,20
462.97501,12
487.981,78
488.02037,20
505.99085,442

Name: 2'-DEOXYGUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
78.95966,421
78.97594,128
158.92448,1000
158.93906,597
159.13577,14
159.46033,26
159.48228,7
176.93695,114
176.96484,21
176.98293,5
220.88743,6
232.95701,11
238.89544,61
238.91358,23
238.94673,59
238.9738,16
239.1929,7
239.75218,10
256.95943,46
256.97925,35
294.94119,5
408.0115,63
408.03431,36
426.01734,40
426.04953,21
426.42332,9
426.93192,8

Name: PIPECOLIC ACID
Precursor_mz: 128.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
44.99698,55
45.01061,17
64.85058,21
126.07194,14
128.0318,20
128.07235,1000

Name: PIPECOLIC ACID
Precursor_mz: 128.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
52.02322,176
52.04072,37
82.03166,1000
82.05334,166
90.44514,55
115.0849,69

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 173.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 39
41.99723,119
42.00782,52
58.02946,614
58.04274,289
58.05327,39
58.07169,7
58.25332,15
70.03021,166
70.04071,164
70.06092,17
70.07501,7
84.04566,69
84.05408,42
84.0675,16
87.05691,35
87.06969,23
88.04199,16
96.00963,174
96.02808,45
97.00779,21
111.05967,45
111.08635,9
111.60711,7
112.0417,36
112.06645,10
113.03688,39
113.05084,32
114.01949,384
114.03495,177
116.95056,20
131.04657,212
131.05997,103
131.09568,6
155.04682,1000
155.28808,9
155.32869,5
155.49188,6
155.52222,7
173.05401,207

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 173.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
40.02978,45
41.99766,391
42.00809,85
42.01753,13
42.13451,8
57.88432,5
58.02968,1000
58.03854,457
58.06928,20
58.07749,8
58.16179,9
69.00935,7
70.0313,181
70.04074,122
70.06029,8
70.25623,10
71.43333,6
84.05417,49
84.0675,14
87.05635,109
87.07379,30
95.02541,37
96.00872,106
96.02318,73
96.03819,16
111.06158,41
113.03539,153
113.04813,110
113.46932,13
114.01821,93
114.03514,56
131.048,10
155.05801,27

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 173.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
40.02105,95
40.02762,169
40.03642,16
41.0028,43
41.01185,49
41.9991,937
42.00607,886
42.02389,33
42.12696,36
42.17519,10
42.23608,8
42.24286,24
42.29708,19
42.3672,52
43.001,46
58.02972,1000
58.03913,357
58.06945,15
58.18093,14
58.78677,19
67.01476,19
85.03956,55

Name: 6-PHOSPHOGLUCONIC ACID
Precursor_mz: 275.0173572
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
Formula: C6H13O10P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
71.01294,8
78.95975,166
85.0293,8
96.96956,755
96.98124,398
99.00896,26
99.02121,15
129.01981,33
129.03235,19
159.03039,12
177.03997,140
177.05369,64
195.05226,9
199.00125,12
199.01782,9
238.99655,7
239.01404,5
257.00858,126
275.01971,1000

Name: 6-PHOSPHOGLUCONIC ACID
Precursor_mz: 275.0173572
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
Formula: C6H13O10P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
57.03507,34
59.01347,30
59.02661,8
69.03425,6
71.01352,31
71.02454,11
72.99284,7
73.00364,6
75.00829,25
75.01968,12
78.95895,679
78.97021,328
85.0295,32
85.04,12
87.00873,12
87.02071,7
89.0242,22
89.03693,8
96.96968,1000
96.9812,521
99.00835,147
99.02117,67
101.02243,6
113.02176,6
117.01735,8
129.01917,98
129.03185,48
131.03499,17
131.04905,9
141.02045,9
159.02912,15
159.04505,7
176.99423,7
177.04033,93
177.05418,48
195.051,60
195.06845,26
198.99986,8
238.99522,5
257.00912,36
275.01767,21

Name: 6-PHOSPHOGLUCONIC ACID
Precursor_mz: 275.0173572
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
Formula: C6H13O10P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.00173,13
41.01202,8
43.01855,24
43.02682,11
47.01428,6
55.0203,7
56.99892,6
57.03412,18
57.04429,8
59.01398,90
59.02418,43
69.03484,9
71.01526,77
75.00925,71
75.01904,34
78.95899,1000
78.97018,460
85.03057,9
87.00973,10
89.02471,8
96.96965,296
96.98123,157
98.95733,6
99.00785,18
99.02032,8

Name: GUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 521.9833841
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H16N5O14P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
78.97271,12
158.92291,144
158.94162,55
176.94692,12
424.00066,70
424.02868,24
442.02752,5
442.10243,10
465.30976,10
503.98872,15
521.98857,1000

Name: GUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 521.9833841
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H16N5O14P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
78.96116,25
96.97025,44
96.98053,55
158.92616,1000
158.94041,507
159.30175,10
174.99146,92
175.50675,8
176.93667,282
176.95264,188
238.9514,5
272.95918,79
272.9806,41
277.99311,16
280.02448,16
286.72833,126
344.01277,25
344.04588,35
370.94377,108
370.96108,64
424.01518,832
424.11854,11
424.21555,7
424.3086,19
424.44462,16
424.48758,21
424.50931,40
424.56634,8
424.80267,16
425.01272,55
427.7084,13
442.01787,309
442.06404,83
442.83623,9
503.9747,71
503.99136,79
505.14689,15
521.98248,861

Name: GUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 521.9833841
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H16N5O14P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
51.56801,11
78.95837,620
79.01597,5
79.29422,5
79.6753,5
96.96703,43
96.98737,12
150.04315,242
150.05495,167
150.07226,23
150.41237,12
158.92509,1000
158.94018,630
158.99053,14
159.12715,9
159.19862,7
159.32886,19
176.93658,11
177.21427,12
238.88806,101
238.9069,63
238.9306,9
272.9557,75
272.99211,22
344.03228,70
344.06413,43
424.00443,109
424.04073,62

Name: THYMIDINE-5'-DIPHOSPHO-ALPHA-GLUCOSE
Precursor_mz: 563.06848
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSYKRGRSMLTJNL-URARBOGNSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C16H26N2O16P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
78.96146,42
78.97284,23
95.72874,8
112.9855,31
113.00703,7
195.00227,22
195.03523,6
241.01016,30
241.03408,24
320.97948,13
321.04707,137
321.06969,74
322.05188,15
383.01696,9
398.26349,14
401.00277,17
562.80667,5
563.07075,1000

Name: THYMIDINE-5'-DIPHOSPHO-ALPHA-GLUCOSE
Precursor_mz: 563.06848
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSYKRGRSMLTJNL-URARBOGNSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C16H26N2O16P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
32.70236,12
78.95869,93
78.97227,44
99.04128,11
112.98678,39
113.01036,10
128.07365,5
158.92378,34
158.93959,21
159.39029,7
177.00615,12
195.00558,28
223.01421,20
241.01167,197
241.02918,117
241.09114,6
256.96838,38
259.02125,22
320.97889,87
321.053,1000
321.36231,7
321.50218,13
321.52742,6
321.58684,8
321.63676,7
321.67387,8
322.05466,34
322.12901,7
322.36607,13
383.00883,128
383.02875,76
383.11898,9
401.00868,31
437.02457,12
437.04618,9
450.4842,9
465.08793,36
560.50906,9
562.71595,5
563.068,930

Name: THYMIDINE-5'-DIPHOSPHO-ALPHA-GLUCOSE
Precursor_mz: 563.06848
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSYKRGRSMLTJNL-URARBOGNSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C16H26N2O16P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
61.98929,30
62.0084,7
78.95871,1000
78.97062,428
79.25687,12
96.96971,223
96.98381,103
119.04265,26
120.97103,153
120.98191,142
125.03398,201
125.04976,108
125.06798,14
125.46394,12
128.07095,38
150.99682,12
158.92779,228
158.97818,7
159.47429,10
176.93436,114
176.95538,79
176.99332,124
177.02464,22
177.06435,7
178.14069,9
181.00108,9
195.00698,252
195.02128,198
195.2987,15
195.67637,11
239.02658,26
241.00997,471
241.03065,252
241.26143,10
241.445,9
241.83892,14
256.96443,178
256.98363,73
257.0908,6
259.02286,15
260.98902,20
267.99119,15
274.96502,17
320.97427,54
321.00244,27
321.05019,223
321.25642,23
322.56576,5
383.00458,83
383.05098,12
383.49333,6

Name: ERYTHRITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
43.01993,100
55.02047,84
55.03629,17
59.01451,531
59.02486,259
59.51142,12
71.01464,1000
71.02459,525
71.06,12
71.06879,14
71.08344,12
72.43461,6
73.028,21
83.01357,29
89.02431,362
89.03668,201
89.15137,7
89.19075,16
89.20716,5
89.49294,6
119.03718,11
121.05175,101

Name: ERYTHRITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
40.32752,8
41.0034,268
41.02656,14
43.01922,332
43.02597,132
43.05192,6
43.07782,18
44.99918,143
45.023,10
55.02018,120
55.0281,80
55.03873,29
58.98714,45
59.01502,275
59.02368,280
71.0142,1000
71.02509,454
117.83056,5

Name: ERYTHRITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.01228,1000
41.02856,48
43.0173,696
43.03285,195
57.18883,109
59.02182,760

Name: N-ACETYLGLYCINE
Precursor_mz: 116.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.02536,36
56.03825,7
72.0458,131
72.05657,59
74.02478,1000
74.03544,551
74.07033,20
74.08151,7
74.12997,6
74.21985,6
74.30375,14
74.80576,5
116.03764,89

Name: N-ACETYLGLYCINE
Precursor_mz: 116.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
40.42569,6
43.01859,116
54.03451,74
56.01472,67
72.04784,68
72.06636,17
73.67006,9
74.02474,1000
74.03462,654
111.18566,12

Name: N-ACETYLGLYCINE
Precursor_mz: 116.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
39.02072,929
41.01443,1000

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
58.02977,389
58.04009,224
58.05982,12
59.01384,241
59.02313,175
59.04319,8
59.3265,9
70.03054,20
71.0164,19
71.02474,33
71.21524,5
86.05871,15
88.0406,1000
88.05246,544
88.15004,6
89.32406,15
97.00475,23
112.03911,91
112.05613,55
112.07325,5
114.02101,89
114.03265,94
114.12184,6
114.2627,10
115.00264,231
115.01875,100
130.05165,388
130.06388,239
130.11118,7
130.27773,8
132.03333,46
132.04477,80
156.03104,59
156.0549,16
156.55145,8
174.03918,229

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
41.99892,101
42.00735,29
58.03019,993
58.03935,397
58.06835,11
58.45865,10
59.01742,98
59.03244,16
70.02959,9
71.01384,277
71.03168,50
71.04264,10
71.07853,9
81.27794,14
84.26871,5
88.04124,1000
88.05249,685
88.09126,16
88.14351,5
88.18268,21
88.20551,6
88.24794,7
88.3282,7
88.40498,7
88.49966,6
88.5747,10
88.69247,7
96.99329,32
97.00475,50
130.05158,90
130.07552,36
130.75017,6
156.12998,12

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.99834,1000
42.0073,338
42.03582,246
42.06373,8
42.13439,12
42.43533,39
42.45117,6
43.0008,155
43.43503,16
58.02991,511
58.04027,582
58.11941,21
67.07766,25
71.04232,20
78.98228,38
88.03948,309
88.05006,123
88.07494,16

Name: GLUCOSAMINIC ACID
Precursor_mz: 194.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
59.01485,394
59.02949,77
59.04159,13
59.06433,5
59.16228,10
59.20596,18
59.2758,5
71.01452,22
74.02444,1000
74.03524,503
74.07931,9
74.25933,6
74.63952,10
75.02868,21
75.03935,34
82.02831,6
84.06135,25
86.02496,240
86.03709,107
86.05493,16
88.49283,8
89.02417,162
89.04314,34
89.056,6
98.02351,241
98.04032,89
98.7615,8
101.03649,19
119.03688,47
128.0374,108
158.04307,109
158.06469,52
194.06676,488

Name: GLUCOSAMINIC ACID
Precursor_mz: 194.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
42.05116,10
52.02022,14
59.01417,617
59.03809,22
59.05379,8
59.3317,7
68.05204,24
68.06018,46
70.0296,31
71.01621,55
71.03586,8
74.0247,1000
74.03587,452
74.06954,15
74.45649,8
78.04914,10
82.0318,14
82.0409,12
84.04559,36
86.02504,119
86.039,42
88.22497,7
89.02456,51
89.03635,65
89.04944,10
98.02539,36
98.03726,26
112.04521,42
112.05572,51
113.84324,5
128.03489,45
128.05412,25
158.06822,8

Name: GLUCOSAMINIC ACID
Precursor_mz: 194.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.00319,56
43.31624,19
59.014,332
59.02417,371
59.03486,57
59.06967,32
59.28294,9
68.02292,32
70.04056,110
70.05647,13
74.02433,1000
74.03472,584
74.05667,21
82.03133,140
82.05034,51
126.67301,9

Name: INOSINE 5'-DIPHOSPHATE
Precursor_mz: 427.0061545
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPXZQMKKFWMMGK-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H14N4O11P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 59
32.76395,53
40.94304,70
40.96305,5
43.04848,15
63.01124,47
63.84123,9
64.92431,32
69.25164,16
70.83716,5
72.91413,6
73.14576,38
78.32244,24
78.9581,192
78.97119,113
79.20449,17
79.46736,6
82.624,15
83.58392,60
83.59981,24
84.08361,205
85.40145,5
99.94242,6
102.70579,5
110.33096,35
135.03027,80
135.04431,123
148.40303,10
159.13569,45
160.44089,42
160.47115,8
164.55558,7
172.43551,20
172.44921,19
173.17556,12
176.82099,34
184.06073,14
186.10307,17
189.8096,9
193.52851,27
194.86994,15
217.38284,6
221.34593,15
263.52209,32
266.95275,16
267.96792,34
276.21058,10
284.71881,7
285.13528,9
295.09665,7
320.9195,9
329.02375,139
329.06555,15
329.12644,8
329.20217,9
379.32531,75
393.67806,8
409.00097,31
424.47222,35
427.00485,1000

Name: INOSINE 5'-DIPHOSPHATE
Precursor_mz: 427.0061545
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPXZQMKKFWMMGK-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H14N4O11P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 52
60.98652,6
78.959,530
78.96994,267
78.99356,17
79.09347,7
92.0275,16
92.03932,9
96.96981,52
96.98426,18
115.39813,7
135.03045,1000
135.04525,406
135.08998,12
135.35774,6
135.53688,6
136.03145,6
143.84541,5
146.98437,18
158.92445,857
158.93996,381
158.99089,14
159.0305,5
159.10062,6
159.12515,6
159.1521,9
159.26284,6
159.40089,5
176.95503,13
192.98796,19
193.00399,14
210.99879,24
211.02316,9
221.05632,7
227.99434,9
272.95302,200
272.97132,106
290.97381,36
329.03064,419
329.12017,6
329.17691,5
329.22043,6
329.27115,5
329.45881,6
329.4734,6
329.67461,7
329.70046,6
347.03796,103
408.99582,315
409.99932,16
410.04149,8
426.2714,7
427.00665,648

Name: INOSINE 5'-DIPHOSPHATE
Precursor_mz: 427.0061545
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPXZQMKKFWMMGK-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H14N4O11P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
62.96425,8
78.95895,1000
78.97001,478
92.02484,22
92.03684,12
96.96968,36
96.98091,20
135.03127,173
135.04454,108
158.9248,315
158.93988,166
174.9783,7
192.99277,9
210.99904,13
211.01448,7
272.95754,12
347.04218,6

Name: URIDINE 5'-TRIPHOSPHATE
Precursor_mz: 482.9612517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N2O15P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
55.63033,7
65.46491,12
69.00639,31
110.77011,7
116.12347,7
153.00091,30
153.01453,49
153.03177,6
158.92531,95
158.9411,49
176.93295,53
176.95507,44
177.15386,7
177.58629,9
215.68527,23
219.43356,13
315.52013,8
322.67745,7
350.26644,6
384.98363,57
402.99167,27
403.02784,36
404.8927,7
430.63016,7
464.95259,72
464.97245,60
480.97194,14
481.04713,12
482.9171,83
482.958,1000

Name: URIDINE 5'-TRIPHOSPHATE
Precursor_mz: 482.9612517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N2O15P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
34.43173,6
40.64103,36
78.9726,69
106.25059,18
124.33365,11
132.79621,56
150.88988,25
154.6157,15
158.92295,1000
158.94111,497
159.105,67
169.40071,35
169.41428,49
170.56964,32
173.36311,43
182.33922,9
190.14489,32
238.90843,40
239.32732,13
247.18036,51
256.46096,37
273.01451,22
286.25718,13
289.12767,7
301.01519,36
304.75568,17
304.91369,85
319.02934,7
334.27833,31
341.07272,8
347.05437,12
384.993,225
402.99071,216
403.02784,153
482.96117,556

Name: URIDINE 5'-TRIPHOSPHATE
Precursor_mz: 482.9612517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N2O15P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
33.89956,6
50.70281,11
53.75942,12
67.92228,25
78.95917,153
78.97888,29
83.58711,26
90.36995,16
107.11202,6
109.63529,12
118.12423,9
145.72701,6
157.35649,6
158.92457,1000
158.94724,331
159.10515,81
159.14464,13
159.35934,23
176.93206,269
176.95501,78
177.04266,44
181.65124,47
225.77801,43
238.88685,137
272.9524,145
273.0037,96
273.03748,33
274.46915,12
290.96235,56
292.73742,14
304.02213,17
307.60753,28
319.04759,13
322.20944,21
325.77482,76
325.80554,8
352.59717,16
354.41504,50
357.7331,35
403.03482,80
411.33729,47
428.78603,25
472.02849,9
482.42106,36

Name: ALPHA-GALACTOSE 1-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.95942,786
78.97009,405
96.97095,455
96.99195,63
97.19546,18
97.28876,11
97.37057,8
138.99396,41
153.33397,16
178.80915,41
241.03439,107
259.02272,1000

Name: ALPHA-GALACTOSE 1-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.95834,1000
78.97022,298
78.99191,20
79.00673,14
79.04689,6
96.97047,327
96.98061,239
101.0279,60
101.05382,22
137.17272,8
138.32696,7
138.97851,62

Name: ALPHA-GALACTOSE 1-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.95904,1000
78.96965,538
79.00506,15
79.07779,11
79.19217,7
79.40572,11
80.16618,8
96.96947,80
96.98736,25
145.94109,8
180.08917,6
243.09976,6

Name: DEOXYCARNITINE
Precursor_mz: 144.1030027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
58.00433,160
58.02196,38
71.01572,14
71.02451,11
83.20651,14
86.03736,117
86.04795,61
127.04004,44
129.08124,81
129.09608,49
144.04496,97
144.10128,1000

Name: DEOXYCARNITINE
Precursor_mz: 144.1030027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
56.99436,708
58.00516,701
58.02664,83
58.03524,62
58.29492,47
58.3188,26
60.99505,107
61.01364,30
71.01292,322
76.47898,52
85.56217,57
99.92367,1000
99.94598,176
114.0593,322
114.0768,69
143.92471,219
143.9372,491
144.04197,720

Name: DEOXYCARNITINE
Precursor_mz: 144.1030027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
42.04382,517
68.0746,301
83.9309,1000
83.95294,198
99.92747,362
100.84083,242

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
134.04916,1000
135.05123,6
328.04783,231

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
107.03671,8
134.04729,1000
134.06134,503

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
68.02561,9
78.95899,24
78.97614,6
80.02642,9
92.02572,42
92.03696,21
107.03758,165
134.04721,1000
134.06128,487

Name: 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CIKGWCTVFSRMJU-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
78.95837,16
78.97439,13
158.92484,79
158.94181,57
274.9659,6
408.01395,70
408.04758,22
426.02604,1000

Name: 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CIKGWCTVFSRMJU-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
78.9598,725
78.97006,516
80.29403,16
96.98802,34
150.0407,22
150.05569,16
158.92666,1000
158.94028,416
158.99174,10
159.10568,19
159.2416,9
159.3699,10
160.45423,17
176.93305,155
176.96023,45
177.00244,12
230.00815,44
256.96218,33
256.98094,64
258.19026,8
274.97611,163
328.05103,158
328.86966,6
346.07234,56
408.01589,494
408.23703,10
408.4196,10
408.46876,12
426.02522,671

Name: 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CIKGWCTVFSRMJU-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
62.96525,35
78.95943,1000
78.97048,546
79.00688,15
79.04712,6
79.10583,6
79.33784,10
133.029,23
150.06352,7
158.9259,255
158.93939,205
159.28545,9
256.9619,64
257.01898,9

Name: 2'-DEOXYURIDINE 5'-TRIPHOSPHATE
Precursor_mz: 466.9663371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N2O14P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
112.98472,69
113.01031,18
155.84754,9
158.9236,105
158.93937,37
176.95509,28
212.55789,15
291.85556,30
369.02739,48
385.16793,16
435.9396,11
466.96333,1000

Name: 2'-DEOXYURIDINE 5'-TRIPHOSPHATE
Precursor_mz: 466.9663371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N2O14P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
143.29163,9
158.92432,1000
158.93831,464
158.99988,18
159.34624,9
160.13682,31
161.38374,23
176.93504,63
176.95033,66
176.96896,9
176.9921,37
184.04193,7
199.58431,5
238.88729,114
256.9562,35
258.68073,12
354.97794,9
368.9451,12
368.98548,265
369.01395,116
370.00936,44
386.99861,167
387.02474,40
448.94314,88
448.9871,22
466.96583,416

Name: 2'-DEOXYURIDINE 5'-TRIPHOSPHATE
Precursor_mz: 466.9663371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N2O14P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
40.03429,28
40.05208,9
40.76539,10
75.34709,35
78.96057,365
78.96964,475
78.98998,18
79.31978,25
79.34068,10
96.96945,108
96.98728,32
97.01097,6
113.1803,15
158.92366,1000
158.93912,484
158.98246,17
159.00895,5
176.95507,165
228.00272,19
232.9629,58
255.66027,9
256.95726,134
256.9847,44
289.02137,32
314.93436,53
368.99854,14
386.99142,66
387.03928,15
387.44958,26

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
78.95906,400
78.97146,142
78.98879,20
79.00486,6
79.19261,8
96.97157,1000
96.9845,632
97.02621,11
97.13922,14
138.98054,178
139.00415,59
139.02095,10
168.99049,57
169.01022,33
169.30007,7
199.00287,72
199.02606,30
241.01418,220
241.02912,136
241.10902,9
259.03158,696

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.96102,819
79.00645,6
96.97015,1000
96.98212,499
97.0228,11
97.03309,6
97.76634,9
132.4663,6
138.98102,245
166.97581,40
199.00472,12
259.02137,19

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
43.0188,17
62.973,14
78.95943,1000
78.97123,417
78.99238,20
79.00741,12
79.0177,7
79.02908,7
79.46838,6
83.58165,8
96.97123,141
96.98239,88
97.0719,8
97.08099,20

Name: URIDINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
78.95965,59
78.97075,38
96.96977,35
96.98857,11
211.00417,17
211.03016,7
241.01743,41
241.04469,19
259.02642,6
272.96622,21
280.02729,34
280.05471,10
320.98421,51
321.00978,27
323.03976,1000
323.12944,13
323.1598,9
323.21646,7
323.62869,5
324.05443,6
324.07294,8
384.98984,22
385.01767,13
403.0068,25
445.0469,9
458.84699,6
561.66153,8
564.95562,10

Name: URIDINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
78.95954,36
78.97047,19
96.97092,18
96.98184,13
150.98244,6
150.99924,6
211.00611,14
241.01653,79
241.03476,46
272.96051,11
280.03037,12
280.05069,6
305.02432,8
320.98401,34
321.00475,21
323.03941,1000
324.03751,9
324.05608,5
384.99657,63
403.0066,22

Name: URIDINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
78.95986,1000
78.97091,490
79.00709,25
79.01786,10
96.97066,550
96.98284,283
97.03366,5
111.02282,133
120.96902,24
120.98603,12
138.98272,51
138.99642,28
150.98503,58
158.928,166
158.94276,89
164.04749,6
168.99368,23
169.01607,6
174.98262,22
174.99876,15
176.93833,53
176.95433,25
192.99709,43
200.94033,5
204.99231,5
211.00601,115
211.02363,63
223.00832,14
241.01907,234
259.02784,10
259.0482,6
260.96952,5
262.01589,7
272.96168,176
272.98258,79
280.03095,64
305.02625,39
320.9863,51
321.00534,36
323.03886,369
384.99673,72
403.00785,8

Name: GLYCERIC ACID
Precursor_mz: 105.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)O
Formula: C3H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
43.01961,59
43.03491,7
44.99872,170
45.0135,36
47.01412,56
47.02226,57
56.99837,526
57.00784,300
57.02851,9
57.28341,15
57.37814,8
59.0152,610
59.06333,8
59.21484,9
75.0089,552
75.02023,211
75.03933,18
75.36631,7
103.00592,34
103.01628,41
105.01964,1000

Name: GLYCERIC ACID
Precursor_mz: 105.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)O
Formula: C3H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
43.03053,124
44.9977,269
45.01248,24
47.01495,348
47.03988,21
56.99804,1000
57.00977,498
57.0312,31
59.03513,76
75.00963,86

Name: 5-METHYLCYTOSINE
Precursor_mz: 124.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.9986,697
42.00644,374
42.03325,15
47.86164,5
66.03489,17
79.69734,9
81.04595,1000
81.0569,437
81.10254,7
81.24035,9
82.04931,15
106.03261,12
124.05163,566

Name: 5-METHYLCYTOSINE
Precursor_mz: 124.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.02971,6
41.99815,1000
42.00697,424
42.03313,11
42.06501,5
42.30142,13
54.03264,32
54.04534,13
81.04533,407
81.05717,192
81.09005,8
81.27476,8
100.12384,21
100.13391,25

Name: 5-METHYLCYTOSINE
Precursor_mz: 124.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99926,1000
42.01514,153
42.04407,44
42.69367,34
43.02355,40
44.10393,69
54.04279,132
62.20031,176
64.00565,214

Name: 3-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.9856632
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OSJPPGNTCRNQQC-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)OP(=O)(O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95906,583
78.97023,255
96.96953,1000
96.98157,505
166.97546,20
166.99046,12
184.98523,138

Name: 3-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.9856632
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OSJPPGNTCRNQQC-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)OP(=O)(O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
78.95901,1000
78.97029,465
96.96954,823
96.98162,403

Name: 3-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.9856632
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OSJPPGNTCRNQQC-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)OP(=O)(O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
62.96492,5
78.95903,1000
78.97022,460
96.96996,25
96.9808,19

Name: METHYL BETA-GALACTOSIDE
Precursor_mz: 193.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
SMILES: COC1C(C(C(C(O1)CO)O)O)O
Formula: C7H14O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 70
41.00233,23
41.01585,5
43.01925,93
44.99782,221
45.00839,56
45.01981,8
55.01978,55
55.03812,10
57.04682,34
59.01397,559
59.02324,299
59.12048,9
59.23543,6
69.01247,24
69.03593,35
69.05578,6
71.01425,215
71.02398,128
71.04222,7
73.02953,203
73.04056,71
73.06247,8
78.96646,7
78.98217,9
83.0139,97
83.02859,34
85.03038,248
85.04086,113
85.15135,6
86.01615,33
87.008,66
87.03437,7
89.02503,97
89.04511,18
91.04151,11
96.962,11
96.97033,15
97.04172,55
97.05941,7
99.00939,43
99.02771,9
101.02473,907
101.03663,568
101.16567,7
101.23294,6
101.28201,8
101.41425,5
112.02132,15
112.03362,29
113.02517,111
113.03983,60
113.13611,6
113.4357,5
114.02495,9
115.05888,10
125.02137,71
125.04215,24
139.05558,5
141.01714,5
143.0304,30
145.04881,13
161.04171,25
161.05864,21
173.0567,16
174.93855,17
175.08326,8
191.05664,6
192.99,87
193.03139,21
193.07163,1000

Name: METHYL BETA-GALACTOSIDE
Precursor_mz: 193.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
SMILES: COC1C(C(C(C(O1)CO)O)O)O
Formula: C7H14O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 55
41.0041,36
43.01889,158
43.02807,63
43.0419,9
44.99835,318
45.0061,183
51.02364,58
51.04054,12
55.01962,111
55.03617,12
55.23983,8
57.04631,68
59.01405,1000
59.0228,394
59.05403,10
59.1098,6
59.30767,8
67.0349,5
69.03374,15
70.02076,23
71.01445,366
71.0246,175
71.04798,9
71.20927,7
71.22394,6
72.02155,45
73.02928,118
73.03946,63
73.05683,11
78.96098,88
80.97226,21
80.99299,6
83.01358,99
85.02999,165
85.04873,44
85.06159,11
85.90731,6
85.91948,12
86.00167,162
86.02205,39
87.00618,50
87.02909,6
89.02455,33
97.03575,45
97.05215,34
97.30586,8
99.01032,91
100.01377,57
101.02403,290
101.03775,152
113.02234,51
124.02303,16
131.03419,25
162.98182,19
192.99835,44

Name: METHYL BETA-GALACTOSIDE
Precursor_mz: 193.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
SMILES: COC1C(C(C(C(O1)CO)O)O)O
Formula: C7H14O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
41.00427,55
43.01887,120
43.02858,67
43.04182,7
43.99547,21
45.00786,24
51.03557,33
53.00444,23
53.0207,9
55.01918,221
55.02843,131
56.99739,22
57.04683,34
59.01432,1000
59.06238,7
62.97547,26
71.01317,50
78.95937,90
78.97055,32
79.96724,11
85.0294,43
86.00279,15
90.05807,7
95.01531,28
95.02626,25
124.01634,13
155.40985,8

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 304.0340104
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99928,8
67.03068,18
110.03647,1000
110.04878,551
110.10495,9
111.04271,13
192.98922,9
206.05424,6
304.0354,222

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 304.0340104
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
40.01908,14
41.99765,34
42.00677,11
50.00283,5
67.0302,34
67.04053,27
78.95858,17
110.03612,1000
110.04908,489
192.98966,21
193.00483,10

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 304.0340104
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.99837,680
42.00638,407
42.0421,8
67.03021,686
67.0409,262
67.07462,9
78.95805,153
78.97296,55
78.98685,6
110.03575,1000
110.04924,393
110.29651,9
111.03953,22
111.06095,9
148.04889,6
162.97712,7

Name: RIBOFLAVIN
Precursor_mz: 375.1310084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 53
58.15174,16
94.33959,22
96.96367,50
96.98545,6
111.86787,15
112.98637,74
112.99902,39
113.01081,9
113.02865,5
118.53241,21
127.91614,66
148.96986,17
170.43019,78
170.46051,8
172.22987,82
224.97423,19
241.07093,84
243.03243,225
243.06663,35
249.41962,49
255.08956,1000
255.11927,272
255.21543,10
255.55419,38
262.46663,25
273.07309,34
273.10548,25
278.3337,12
281.55107,14
283.99747,23
287.68123,24
288.01336,44
291.91021,21
291.9466,7
299.86099,83
309.7071,6
311.9683,37
312.96358,31
312.99989,15
315.17401,52
315.2171,11
316.9524,9
331.79435,23
341.97122,72
342.84561,96
342.87779,56
345.20551,68
356.87885,105
356.93028,116
360.01009,17
362.37448,18
364.22908,12
375.1322,469

Name: RIBOFLAVIN
Precursor_mz: 375.1310084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
39.30547,13
42.66863,17
42.67771,30
42.99861,115
47.82789,11
47.90483,10
59.014,177
59.02952,66
59.0402,17
63.96108,61
70.47787,9
93.66576,11
96.96022,54
107.53678,33
108.98862,93
109.01209,22
132.43593,6
133.73426,73
138.31389,20
140.78578,32
150.47594,12
164.76496,6
166.91302,8
176.39127,22
185.08472,8
200.92154,70
212.07694,82
217.0475,64
241.07399,67
241.08748,75
241.10946,17
243.02929,95
247.02696,31
255.08818,1000
255.10535,570
255.16547,24
255.18767,13
255.64171,20
257.10069,65
257.13432,13
266.9963,27
267.01259,41
285.06432,8
290.55925,7
290.94493,26
323.93897,15
327.25607,33
327.27405,14
331.15897,26
338.3423,8
357.17386,35

Name: RIBOFLAVIN
Precursor_mz: 375.1310084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
31.97919,558
35.44544,85
37.58825,384
37.59464,851
40.98537,95
42.00838,877
43.0007,1000
43.01429,108
50.99573,217
51.50824,990
55.47498,207
69.01519,260
71.76735,331
80.8535,434
84.51101,118
99.29725,487
103.58807,626
112.01862,615
119.769,201
131.48101,277
189.78061,153
217.03422,189
220.94249,224
225.18798,59
250.05658,331
277.01343,615
286.82722,816
286.8743,71
294.06423,437
320.68232,71
324.95926,142
331.12736,283
333.52515,320
355.61248,84
362.55971,264

Name: FRUCTOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GSXOAOHZAIYLCY-HSUXUTPPSA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
51.82788,37
61.03082,10
78.95895,124
78.97131,41
78.99127,8
79.09281,5
96.96898,1000
96.98136,505
97.07295,9
97.35415,9
97.52886,10
125.02833,11
138.97976,167
139.00631,35
139.02271,6
168.9906,105
199.00063,61
199.03006,15
223.02448,42
229.01159,34
229.04772,9
258.97738,17
259.01874,217

Name: FRUCTOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GSXOAOHZAIYLCY-HSUXUTPPSA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
42.92311,13
71.01441,49
78.95878,494
78.97049,205
79.00422,7
79.03663,6
79.06911,8
79.14577,7
89.0343,19
89.04929,7
96.96963,1000
96.98085,666
97.02157,18
97.16889,12
97.22366,7
97.41221,13
101.02464,22
138.97904,116
138.99433,89
170.55641,22

Name: FRUCTOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GSXOAOHZAIYLCY-HSUXUTPPSA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
43.01902,70
55.03064,64
71.01447,28
71.02181,50
78.95862,1000
78.96974,460
78.98949,25
79.00666,14
79.03145,8
79.04684,5
79.09301,6
79.17056,15
96.96861,290
96.98143,118
97.26135,8

Name: URIDINE 5'-DIPHOSPHOGALACTOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSCJRCZFDFQWRP-ABVWGUQPSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
80.97586,6
272.95042,8
323.03221,96
323.06545,31
565.05101,1000

Name: URIDINE 5'-DIPHOSPHOGALACTOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSCJRCZFDFQWRP-ABVWGUQPSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
78.96072,81
78.97347,39
96.97145,108
96.99429,29
211.02091,23
241.00816,97
241.03411,37
272.95774,22
272.97468,27
280.02684,65
280.05985,9
305.04076,40
320.98041,31
323.03131,985
323.11588,19
323.16526,7
323.22128,9
323.37138,11
323.40287,13
323.51513,7
323.88401,8
324.03422,11
324.05289,21
384.98482,141
385.00606,80
402.99103,68
403.03563,14
547.04069,28
564.93569,26
565.04998,1000

Name: URIDINE 5'-DIPHOSPHOGALACTOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HSCJRCZFDFQWRP-ABVWGUQPSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 68
78.95853,1000
78.97137,387
79.00687,10
79.03539,6
79.11514,5
79.18612,8
79.31914,6
79.3532,8
96.969,458
96.98104,259
97.13117,8
111.02049,135
111.03856,45
120.97065,38
138.97837,82
138.99838,29
150.98088,75
151.0055,13
158.92259,321
158.94325,152
158.96074,18
164.03486,38
164.0615,7
168.21999,7
175.00106,43
175.0192,10
176.93623,18
192.9937,76
193.00712,75
193.02649,18
211.00098,105
211.0175,44
211.04093,37
212.00563,10
241.00898,139
241.02871,132
241.06352,9
241.38567,7
242.94447,29
259.01667,9
259.05023,6
260.97406,7
272.95512,287
272.97738,141
273.19317,7
273.36612,9
280.02437,104
280.04177,100
280.06489,19
280.47244,9
305.03996,23
306.17145,6
320.98297,51
321.00097,43
323.02739,237
323.04276,208
323.13578,5
323.19019,8
323.25161,5
323.27361,5
323.6111,7
323.72768,7
324.04054,44
324.05915,24
384.99138,71
402.98507,23
403.02167,9
403.81802,18

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 140.0118184
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.95863,1000
78.97079,416
79.00644,19
79.46539,7
140.01589,64

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 140.0118184
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95893,1000
78.97043,426
79.01891,5
79.06741,15
79.16139,5
79.18922,7
79.28821,10

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 140.0118184
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
62.96332,81
62.9772,48
78.95944,1000
79.13666,6

Name: O-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
37.38806,25
53.39485,22
59.01424,558
59.02408,355
59.05344,19
59.06679,7
59.13892,19
72.76283,7
73.25276,6
74.02413,1000
74.03639,682
74.05931,43
74.06952,20
84.04474,579
84.05639,388
84.07709,37
84.74117,9
87.0093,68
97.59622,18
98.02658,409
98.04423,160
98.06301,14
100.09556,92
100.10581,98
104.0343,95
104.05557,19
108.97231,27
116.03555,324
116.04898,180
128.10429,100
128.12083,17
145.09772,279
145.11917,66
145.1363,21
145.32476,10
145.89111,199
146.04474,297

Name: O-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.00076,179
41.01175,184
45.88631,115
47.54936,28
57.04661,458
74.024,936
74.04306,187
75.10562,120
75.1254,20
84.0293,122
84.04527,1000
84.07709,94
84.09313,24
89.0558,41
95.41604,132
98.04084,220
98.09246,33
103.07243,49
112.98091,246
113.73556,37
130.33689,260
130.36082,86

Name: O-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
31.55202,408
42.9914,569
46.14606,95
49.06126,122
65.99804,1000
66.01428,285
74.03708,678
114.11583,97
120.48525,122

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 187.1088164
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99803,16
42.00754,8
58.0304,58
58.03834,37
97.0762,23
97.08899,17
99.09307,7
126.0905,16
126.10654,13
126.90504,5
141.1025,7
141.12815,6
143.12017,184
145.09953,1000
146.12163,11
169.08501,6
187.10918,363

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 187.1088164
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.99848,13
42.00639,15
44.99895,16
45.0059,8
58.0296,168
58.0394,111
59.03475,9
70.04669,5
97.07754,63
97.08874,38
99.0919,15
99.10399,12
123.08166,15
125.06054,9
125.09441,6
126.10066,8
143.11996,61
144.39191,6
144.41294,6
145.09834,1000
145.11243,464
145.1621,13
145.17473,5
145.66083,5
145.93001,6
187.11009,11

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 187.1088164
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.02302,7
41.99731,870
42.00736,215
42.03298,64
42.04423,239
42.32638,7
43.02786,202
49.23692,72
56.39227,22
58.02771,1000
58.04039,669
58.05133,65
61.15207,20
62.93659,69
63.17955,27
124.45005,10
133.99955,9
141.1005,199
141.12441,94
165.96306,43

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
118.02914,13
119.04537,40
119.06296,34
122.03993,46
122.06577,9
133.57055,10
134.06121,10
136.04152,173
136.05463,137
148.0485,25
163.05083,1000
163.0666,420
163.13253,10
163.22575,8
163.24787,5
163.27903,5
163.29235,14
163.3634,8
163.47091,5
163.76785,11
163.79903,8
163.83463,24
164.03051,46
164.06027,14
164.07484,24
164.09265,5
179.07754,6
181.06103,410
181.07692,188
181.2274,11
182.85162,7
208.04799,39
225.0527,302

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 65
41.99986,46
42.01123,12
45.99302,53
46.01664,8
72.01071,38
72.02691,19
75.98472,57
76.00584,19
76.02304,79
76.03374,47
91.05628,24
91.06776,65
104.00999,25
107.04042,23
108.04652,36
117.04307,24
117.07691,5
117.6303,24
118.031,178
118.0534,38
118.27568,10
118.36328,16
119.0555,18
122.05445,19
122.06996,6
133.05486,137
133.0669,134
134.03672,114
134.07714,19
134.1133,15
134.45158,23
135.06928,52
136.03968,558
136.05421,276
136.31962,12
136.55099,8
137.05093,29
143.01749,7
148.03956,525
148.05724,211
148.10295,7
148.14947,5
151.02284,67
151.04395,29
163.05337,1000
163.11477,15
163.15027,6
163.17248,5
163.34564,7
163.37229,14
163.50557,7
163.78134,61
163.80787,18
164.03475,109
164.05147,133
164.07751,53
164.62727,5
180.05222,130
180.0783,26
180.64952,9
181.06462,211
181.11592,6
182.05876,15
225.01147,30
225.05173,13

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
45.99316,260
46.00251,143
50.0033,191
65.99766,28
76.02099,42
80.06377,36
89.03822,213
93.04826,163
93.0885,16
105.03307,394
105.05786,127
108.02063,121
118.04284,716
118.06591,103
118.08365,10
118.10189,52
118.22655,46
118.55162,32
119.3478,23
133.04922,358
133.06897,81
134.06876,107
134.0811,183
136.0386,742
136.05624,367
148.04271,1000
148.05694,804
148.11987,24
148.39913,59
148.47534,52
163.04885,890
163.07245,258
163.08989,36

Name: 3'-CMP
Precursor_mz: 322.044575
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
78.9584,393
78.97252,183
96.96771,139
96.98391,80
110.03797,16
138.97669,13
138.99402,15
150.97959,38
163.37211,6
172.58175,10
181.82831,6
211.00106,44
211.02034,44
228.01916,10
279.05977,22
322.04355,1000

Name: 3'-CMP
Precursor_mz: 322.044575
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
78.95951,1000
79.01598,7
96.96929,507
96.98181,236
97.00514,25
97.25171,5
100.05717,8
110.05239,25
136.03959,7
138.97945,98
138.99569,36
139.13336,5
140.03633,11
150.97789,40
150.99863,24
151.05228,18
151.07363,8
175.00521,13
181.08867,6
193.00173,34
211.00013,69
211.02568,53
279.04882,22
322.04466,85

Name: 3'-CMP
Precursor_mz: 322.044575
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.99784,67
42.00575,39
42.01506,6
62.97266,22
67.03033,15
67.04047,13
78.95894,1000
78.97,507
79.01865,10
96.96877,243
96.98054,120
97.00904,6
110.03699,24
110.05604,14
138.98989,9

Name: ADENOSINE 3',5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
78.95898,20
78.96983,10
134.04709,77
134.0612,38
158.92497,37
158.93981,20
290.97025,6
328.04759,141
408.01277,23
426.025,1000

Name: ADENOSINE 3',5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
78.95865,331
78.9701,145
96.96977,44
96.98091,23
134.04718,1000
134.06114,517
135.05174,8
158.92548,432
158.93977,215
158.9905,5
174.97912,9
176.93541,7
176.95093,6
192.99049,18
193.00827,9
211.00242,15
214.01321,11
272.95606,109
272.97617,53
290.97069,41
328.04694,460
346.05579,25
346.07467,20
408.01301,165
426.02382,388

Name: ADENOSINE 3',5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
78.95898,1000
78.97001,512
96.96847,75
96.982,32
107.03794,14
107.04975,12
134.04816,600
134.10748,8
136.96146,7
158.92469,321
158.94018,171
174.97951,14
176.93576,7
192.99341,6
211.00239,26
272.95379,24
328.06624,5
346.06403,5

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 604.069877
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
78.97267,20
111.00378,18
176.95971,7
245.9092,6
344.0573,12
357.9262,11
414.09792,9
424.00722,5
442.02112,21
601.03085,10
604.07033,1000

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 604.069877
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
78.9594,32
78.97892,9
131.01254,24
158.92495,46
158.95168,15
174.97788,20
241.01679,11
241.03446,26
245.90911,13
245.92915,9
272.97445,21
320.9786,52
321.01945,6
322.05968,11
344.03713,44
357.92496,12
362.0481,67
380.49733,7
424.00491,176
424.04296,87
424.88097,11
442.01624,162
442.03492,88
442.09175,8
442.20206,6
442.46468,11
443.03151,20
443.05013,41
469.94728,13
506.09922,6
602.52868,9
604.06905,1000

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 604.069877
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
78.95889,1000
78.96873,505
79.01595,6
96.9681,171
96.99143,16
111.02053,70
150.03914,184
150.07941,15
150.13106,7
158.92405,350
158.94392,101
159.00066,9
173.83477,22
173.84852,32
211.00088,84
211.03566,11
211.50907,7
227.92933,20
227.96604,6
230.94033,54
241.01809,99
241.05025,21
241.08302,7
241.22872,10
259.01665,50
259.04434,20
260.95064,63
272.95371,140
272.97414,125
272.99743,22
319.05479,8
320.98035,128
344.03601,323
344.05878,149
344.09598,11
344.13382,6
345.47914,6
357.95657,50
362.05213,18
362.07123,34
424.00717,396
424.02924,258
424.12171,17
424.51542,10
442.0278,81
442.06281,19
461.9443,24
564.34013,6

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
58.02971,34
58.04022,27
72.04627,117
72.0562,66
73.27773,5
74.02449,305
74.03583,130
74.07013,8
98.02463,63
98.03581,26
116.03632,397
116.04997,305
116.07517,30
116.32606,7
142.06776,68
142.08854,20
159.09221,9
183.09057,26
183.10974,13
201.10225,82
201.12047,62
203.08307,607
203.10075,308
203.15404,16
203.17412,15
203.21965,8
203.55268,17
203.61107,5
203.869,7
203.88388,5
209.02677,11
245.09461,1000

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
58.02946,477
58.03901,216
72.04586,225
72.05623,133
72.07794,10
74.02426,1000
74.03504,557
74.07953,11
74.16886,11
74.34853,6
98.02386,460
98.03582,150
98.05909,18
98.07782,6
116.03406,140
116.05017,398
116.07136,124
116.08626,19
116.27011,8
116.50603,8
130.06573,31
130.07947,24
158.0814,31
159.09448,112
159.10989,52
168.06569,32
183.11016,7
186.05302,51
186.07527,16
201.10503,69
201.13751,16
203.08512,429
203.15517,6
203.27401,10
203.3087,13
204.14702,14
245.08853,19

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
41.9981,302
42.00711,178
42.02409,6
42.17326,16
58.02989,1000
58.03804,522
58.0696,23
58.07514,17
58.29229,18
70.18652,9
72.01728,95
72.04517,108
72.50254,7
74.02457,607
74.03517,268
74.0591,9
74.19879,21
98.02428,165
98.03757,90
116.05365,529
116.09366,26
116.29607,24
116.77626,12
130.25391,5
142.09643,18
156.07996,42
157.09549,31

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
51.0243,8
78.03515,1000
78.04627,449
122.02518,72

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
51.02512,47
51.04071,9
78.03503,1000
78.04614,405

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
40.15759,40
41.01435,69
46.48215,73
50.00517,241
51.02395,1000
51.03351,641
51.06287,18
51.16472,6
51.19887,15
51.47076,12
77.56492,15
78.03544,552
78.04609,338
78.07994,23
78.23662,7
78.29504,11
97.93796,21
110.79951,30
112.92243,44
117.98528,200
118.02271,23

Name: ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
45.00608,14
97.94808,19
129.4685,5
130.08676,1000

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
30.10784,56
30.16698,50
93.69852,1000
93.73187,169
95.3978,28
102.0546,983

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
35.75607,663
38.96037,1000
62.57333,882

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
30.20516,372
37.37395,595
38.26757,397
52.21856,1000
82.94894,818

Name: SERINE
Precursor_mz: 104.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
42.03608,69
42.04214,92
43.01207,46
45.01537,8
45.36617,29
51.44158,17
52.82085,9
58.04314,19
61.98904,74
67.46223,18
74.02406,1000
74.03594,370
74.07905,11
74.20772,11
74.64829,9
103.91866,31
104.03361,267

Name: SERINE
Precursor_mz: 104.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.0276,31
41.44939,33
54.57533,91
55.07193,21
55.1003,14
60.5612,71
60.94304,88
61.9893,125
68.06009,16
74.02513,1000
74.05213,33
74.63642,66
74.98202,12
75.62251,441
77.45764,79
93.67597,28
100.34593,35

Name: SERINE
Precursor_mz: 104.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
35.86353,35
36.15759,368
38.82786,417
38.84273,141
57.94522,35
65.78286,1000
65.8543,28
76.91813,215
76.93858,39
87.78561,120

Name: CYTOSINE
Precursor_mz: 110.0359858
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
32.66688,8
40.02131,14
41.99833,557
42.03335,6
42.16995,13
62.41644,17
62.42536,33
67.02994,1000
67.04355,267
67.05611,34
67.07202,16
67.17737,18
67.2942,6
67.44823,7
67.49104,7
68.05457,17
68.85203,30
77.03316,11
110.03552,511

Name: CYTOSINE
Precursor_mz: 110.0359858
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
39.02077,6
40.01958,231
40.02767,247
40.19503,11
41.02339,92
41.99834,1000
42.00644,594
42.03335,18
42.10983,7
42.25878,9
50.01553,23
67.03166,608
67.04757,113
67.05904,18
67.0743,10
67.18318,14
67.37396,38
75.25808,8

Name: CYTOSINE
Precursor_mz: 110.0359858
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
38.14012,12
40.0193,1000
40.03229,226
40.04557,21
40.86768,79
41.2284,16
41.99955,890
42.00641,834
42.11253,44
42.39691,128
48.3269,93
50.00392,124
50.02044,30
50.70356,51
56.15283,74
56.65654,42
65.01338,201
109.31738,31

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
64.97009,13
64.98039,8
79.95732,626
79.96801,313
80.9652,16
80.9752,6
94.98104,8
106.98008,22
106.99353,9
124.00908,1000

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
64.97071,7
79.95737,1000
79.96803,500
80.96587,6
106.98069,6
124.00666,62

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
63.96277,10
63.97243,7
64.96933,9
79.95726,1000
79.96801,484

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99835,12
85.07416,9
131.07962,1000
131.09357,532
131.15194,11
174.08529,20

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
42.00024,28
63.95815,18
85.07995,9
129.06037,11
131.07861,1000
131.09123,441
131.2336,9
131.26818,6
131.54335,6

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
36.84695,102
42.00009,744
42.00709,1000
42.01739,136
42.02922,54
64.16855,60
113.0715,126

Name: CYTIDINE
Precursor_mz: 242.0782445
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.99911,229
42.01106,53
42.01995,9
108.0444,34
108.06762,9
109.04162,427
109.05262,340
109.07896,13
109.44669,11
110.03667,1000
110.04953,561
110.09002,10
110.10378,7
110.12201,7
110.28981,5
110.37376,5
110.64409,6
111.03874,33
111.05753,19
152.04717,66
152.06214,110
224.09553,14
242.07781,147

Name: CYTIDINE
Precursor_mz: 242.0782445
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
41.99859,657
42.00657,368
42.0218,20
42.03097,23
42.89372,16
57.46492,36
67.03084,181
68.80193,8
79.01622,8
81.04685,181
85.62349,39
87.15771,12
109.03979,367
109.05412,265
109.38659,9
109.88206,21
110.03598,1000
110.05009,631
110.08093,17
110.11105,27
110.68796,11
112.1147,21
126.68166,20
128.22347,9
158.75951,39
162.92425,28
172.63702,8
174.61515,31
186.74426,12
186.77285,53
199.44758,12
224.94729,62
226.56658,9
238.45842,14

Name: CYTIDINE
Precursor_mz: 242.0782445
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
37.93423,68
37.94708,20
40.01891,136
40.03657,14
40.73442,12
41.99835,964
42.00834,410
44.63392,73
57.08096,20
59.59706,109
67.03116,1000
67.04761,151
67.07193,32
67.37109,22
96.12033,22
110.03404,545
131.50238,66
139.13785,20
150.9246,14
158.92656,371
194.73987,37
216.89209,10

Name: INOSINE
Precursor_mz: 267.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
92.02559,8
108.01673,9
108.03479,6
112.99913,11
123.04244,9
135.03105,1000
135.04574,485
135.09198,11
136.03564,15
172.9416,18
177.04302,5
267.07185,785

Name: INOSINE
Precursor_mz: 267.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
92.02603,21
92.03765,20
108.02137,5
135.0306,1000
135.04528,460
135.09227,15
135.29256,6
136.03054,8
267.0721,56

Name: INOSINE
Precursor_mz: 267.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
65.0213,30
65.9979,24
66.00881,39
66.02279,13
80.02422,69
80.03864,34
92.02562,619
92.03566,369
92.07474,10
92.15317,6
92.24528,7
92.37896,14
92.39827,30
92.41558,14
92.75999,5
93.04106,9
106.03313,8
108.01933,196
108.033,131
133.01262,26
134.04174,6
135.03063,1000
135.04448,538
135.07659,34
135.0926,24
135.11411,5
135.16551,7
135.4646,12
135.74402,6
136.37634,6
136.48576,9
149.04345,25
149.06424,7

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.01483,117
57.03738,169
57.0442,397
86.06117,392
86.08075,91
95.02293,35
112.03939,730
112.07413,106
130.05195,1000

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
57.05385,186
57.27012,270
95.02455,1000
95.03987,116

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
41.18147,1000

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.99816,77
42.00649,34
60.98786,11
60.9974,6
67.02951,14
68.99544,18
69.00603,7
111.0201,1000
111.0324,522
112.98523,27
113.00088,9
155.00745,12

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
40.01914,101
40.03102,18
41.99815,905
42.0067,387
60.98694,19
60.99634,11
65.02709,19
65.99827,19
67.02958,95
67.04152,44
68.01528,59
68.99619,27
69.0064,26
96.96949,13
111.02009,1000
111.03235,489
111.07674,12

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
40.01857,313
40.02655,171
40.04324,11
40.16192,6
41.00321,71
41.01355,44
41.99815,1000
42.00655,467
42.03311,15
42.04009,7
44.02308,23
50.00303,5
61.0001,10
65.01391,33
65.03268,8
65.99806,73
66.0111,34
67.02851,39
67.04032,22
68.01521,65
68.02581,34
68.99694,35
69.00633,32
111.01728,20
111.03524,13

Name: PYRIDOXAMINE
Precursor_mz: 167.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CN)CO
Formula: C8H12N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
107.05465,19
108.04711,63
120.05453,14
121.05287,81
121.19969,6
122.06166,134
122.07404,84
122.15396,7
122.96752,47
122.99056,8
135.03126,14
135.0646,11
137.07157,159
137.09266,47
138.05405,141
138.07467,50
138.09427,6
147.05628,39
147.07218,25
147.08541,8
150.05448,119
150.07625,32
150.09721,6
167.08257,1000

Name: PYRIDOXAMINE
Precursor_mz: 167.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CN)CO
Formula: C8H12N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
38.43232,6
58.72289,106
58.73703,7
58.7486,6
104.05195,41
104.07339,17
107.05465,98
107.06903,8
107.50457,7
108.04568,490
108.05728,281
108.08184,25
121.05148,1000
121.06685,375
121.09203,22
121.19204,12
121.62716,13
122.06158,580
122.07556,373
122.13113,28
122.34389,17
135.05758,149
135.07156,176
135.33581,25
136.05997,91
136.08429,8
137.07173,181
137.0956,51
138.05758,105
138.06986,146
138.0861,20
147.05658,205
147.06826,165
147.08541,52
147.34683,15
148.05898,57
149.33609,10
150.0539,225
150.07184,100
150.09263,8
151.06222,76
151.07871,77
151.44131,12
154.08764,14
163.04817,67
163.07478,23
167.07982,179

Name: PYRIDOXAMINE
Precursor_mz: 167.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CN)CO
Formula: C8H12N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
35.98225,71
35.99475,22
43.01915,253
52.01985,198
52.02828,354
60.43417,25
66.05108,306
78.03378,205
82.89287,40
89.02312,88
89.41373,33
93.02485,240
93.0481,55
95.55879,48
107.03662,1000
107.05825,374
107.09403,26
107.43612,48
107.45773,25
108.0432,249
108.06378,107
121.05078,349
121.06601,333
121.08112,66
121.10789,12
122.06783,188
133.04361,270
133.05299,170

Name: 5'-DEOXYADENOSINE
Precursor_mz: 250.0945633
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
65.02421,7
68.90549,7
109.02467,25
111.98851,22
112.99926,27
114.4928,8
134.04868,1000
134.08948,38
134.17741,6
134.21521,5
134.23726,5
135.04823,29
155.97798,67
178.99031,15
204.39477,17
205.00134,5
234.30049,13

Name: 5'-DEOXYADENOSINE
Precursor_mz: 250.0945633
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
50.34526,10
69.00938,81
98.76819,9
107.03667,17
110.98187,164
111.00219,71
111.01689,15
112.98443,169
113.00333,51
113.98881,105
114.01,21
132.02849,13
134.04645,1000
134.10497,14
134.17739,21
134.29684,9
134.45933,12
134.6246,8
135.06667,17
135.08465,7
154.97272,123
154.99354,36
155.01204,8
155.99943,51

Name: 5'-DEOXYADENOSINE
Precursor_mz: 250.0945633
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
50.95347,154
52.54595,124
68.99727,797
69.007,278
69.02959,22
69.04341,12
69.99967,235
70.00788,192
70.13485,34
92.0241,221
92.19182,17
107.03807,453
107.50803,13
113.98603,145
119.51445,9
134.04732,1000
134.07266,219
134.39073,17
136.17331,11
141.92691,235
141.95114,93
167.457,9
181.65538,220
190.06355,22
248.15947,9

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 307.033676
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
78.95953,329
78.96992,187
78.99455,9
79.18616,9
96.97068,50
96.98061,52
96.99441,16
111.02076,311
111.04031,67
111.19661,6
112.56397,5
122.98508,39
138.94915,18
176.99388,94
177.01578,45
177.24687,7
195.00735,650
195.17462,9
195.19547,9
195.3366,13
195.62782,16
248.95447,26
248.97052,25
264.02664,37
264.04863,25
307.03371,1000

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 307.033676
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
78.96019,928
78.97043,594
79.01617,12
79.04398,11
79.06252,8
79.10887,10
79.11815,12
79.26968,13
96.96921,293
96.9817,105
97.00468,10
97.09198,7
97.73164,7
111.02071,1000
111.07572,6
111.16418,12
111.29557,28
111.85352,28
150.98426,91
151.00975,27
176.99727,90
177.01119,152
177.344,13
195.00494,445
195.02499,224
195.10324,6
196.33809,15
216.43639,6
222.91046,14
307.03053,163

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 307.033676
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.99784,214
42.00724,92
78.95908,1000
78.97097,358
79.00637,11
79.20723,11
94.02667,49
96.96851,133
96.9806,67
111.02051,170
111.03396,87
122.2311,12

Name: LAUROYLCARNITINE
Precursor_mz: 342.2649827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
58.00623,55
58.02453,10
59.01362,198
73.02869,157
73.05654,14
83.01354,51
101.02306,165
101.03726,49
102.05568,21
103.09002,10
151.25297,8
151.2658,17
181.15876,60
181.17243,59
181.52375,17
181.54711,12
199.17114,1000
199.24129,7
199.43725,9
199.5042,8
199.55176,13
199.879,5
201.21265,25
239.20357,33
239.22037,12
239.60148,5
240.23226,34
240.25017,25
304.20598,54
304.22215,69
327.24686,143
342.22269,42
342.26913,92

Name: LAUROYLCARNITINE
Precursor_mz: 342.2649827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
43.25797,10
57.04399,24
58.00881,66
58.01657,96
59.02678,7
73.03865,22
101.03247,10
101.03975,18
181.16305,134
199.16948,1000
199.24089,11
199.34878,15
199.39781,15
239.2193,33
241.18015,18
252.19384,22
267.21628,32
267.25178,9
327.23909,81
327.2821,23
342.1715,33

Name: LAUROYLCARNITINE
Precursor_mz: 342.2649827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.00329,539
43.10776,168
54.01195,502
58.00474,1000
58.01649,219
58.03248,83
59.01373,510
59.02141,364
173.04288,32
179.14031,371
179.15826,107
186.01308,131
199.1813,828
252.91177,36

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 363.0347386
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
78.96113,43
87.0112,23
96.97086,102
96.99093,27
151.02378,95
151.04282,41
211.00211,367
211.01863,246
211.05653,10
268.95398,73
268.99888,12
362.94348,30
363.03787,1000

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 363.0347386
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
78.95862,615
78.97053,273
78.98998,15
79.00679,15
79.35003,27
96.9693,748
96.98138,396
97.00628,19
97.13342,25
117.81125,20
138.98092,61
138.99413,56
150.25856,11
150.9802,26
151.02671,493
151.04007,308
151.09514,11
155.61378,8
175.32237,6
211.00166,1000
211.0205,468
211.07672,10
211.35449,17
211.45049,6
212.02696,13
223.05258,69
240.05441,73
246.41194,7
268.94946,151
268.97723,47
268.99962,5
283.4384,14
332.7186,14
363.0374,101

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 363.0347386
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
78.96008,1000
78.97649,175
78.99215,33
80.02054,36
80.9929,80
95.6166,8
96.96936,307
96.9822,156
97.02827,25
97.26346,13
108.0215,157
108.13959,5
151.02459,535
151.04612,216
151.0654,19
151.15756,11
151.20637,7
174.96616,67
174.99336,27
211.02599,55
283.65962,5

Name: FLAVIN ADENINE DINUCLEOTIDE
Precursor_mz: 784.1498587
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Formula: C27H33N9O15P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
96.97035,554
96.99041,132
180.98584,206
181.58451,17
255.08097,183
346.04895,839
346.07702,541
346.13573,15
434.50413,12
437.09642,1000
437.19594,25
437.71164,117
438.1407,53
480.10326,12

Name: FLAVIN ADENINE DINUCLEOTIDE
Precursor_mz: 784.1498587
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Formula: C27H33N9O15P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
78.95582,33
78.97582,14
96.9684,106
96.98387,79
96.99769,9
134.04594,14
180.99239,116
181.01028,68
181.99281,51
211.00074,29
272.95339,14
346.05667,495
346.5198,11
346.62079,19
346.65965,18
347.08031,42
409.48567,15
437.08592,1000
437.10713,640
437.18836,26
437.21802,9
437.28996,9
437.51763,11
437.55897,5
437.66879,8
437.70711,20
437.75527,10
437.84979,8
437.89456,6
437.92954,11
438.11888,5
438.91936,9
439.14521,5
455.13432,7
517.08014,19
517.61655,6
542.07026,43

Name: FLAVIN ADENINE DINUCLEOTIDE
Precursor_mz: 784.1498587
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Formula: C27H33N9O15P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 72
78.95899,408
78.97012,227
79.04378,7
79.05304,6
79.09294,7
96.9694,962
96.98129,495
97.02153,17
97.03525,7
97.08318,6
97.09772,6
97.14473,6
97.40531,6
120.97406,22
134.0478,56
134.0598,24
158.93819,35
162.98049,46
163.00532,11
176.9369,42
176.96431,6
180.99007,712
181.00515,363
181.06042,7
181.34918,7
181.44416,5
181.57516,11
195.0033,75
195.02066,40
199.02006,16
210.53599,12
211.00041,20
213.03315,16
214.0398,10
241.07257,62
241.09683,29
241.27716,7
255.09094,30
255.1072,20
255.33209,11
255.34958,8
256.0868,6
272.95456,145
272.97782,47
274.9748,39
275.01162,7
328.03985,18
346.05945,1000
346.17661,11
346.3362,10
347.08596,10
362.93107,7
408.00879,289
408.03505,192
408.69925,8
419.08114,32
419.29725,6
437.03553,12
437.08897,667
437.1784,9
437.22826,14
437.26099,11
437.44239,14
437.66695,8
437.8716,5
437.95895,7
438.08227,39
438.11888,16
455.10636,68
517.05171,114
517.10405,15
542.06417,46

Name: RIBULOSE 1,5-BISPHOSPHATE
Precursor_mz: 308.9782085
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAHZABJORDUQGO-NQXXGFSBSA-N
SMILES: C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
Formula: C5H12O11P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
78.95811,88
78.96848,39
96.96934,1000
96.9815,424
97.02112,12
97.73826,5
138.98125,25
138.99398,28
158.92169,36
158.94156,7
176.93684,85
176.95149,66
192.98885,52
193.01352,22
194.94709,33
194.97113,10
209.07806,11
211.00099,160
211.01924,117
273.72763,7
290.96342,22
290.98835,8
308.98096,577

Name: RIBULOSE 1,5-BISPHOSPHATE
Precursor_mz: 308.9782085
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAHZABJORDUQGO-NQXXGFSBSA-N
SMILES: C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
Formula: C5H12O11P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
78.9584,298
78.96947,102
79.05786,6
79.99358,6
96.96905,1000
96.98163,410
97.16553,9
134.00069,8
138.98172,30
139.00748,6
150.98144,16
150.99328,14
152.09624,5
158.92501,56
158.95453,8
162.98171,9
176.93672,88
192.99395,6
209.14861,10
211.00077,41
211.02089,28
264.88852,6
272.95549,19
291.15742,8
308.97499,18

Name: RIBULOSE 1,5-BISPHOSPHATE
Precursor_mz: 308.9782085
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAHZABJORDUQGO-NQXXGFSBSA-N
SMILES: C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
Formula: C5H12O11P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
68.65182,5
78.95862,1000
78.97,445
79.00601,7
79.12406,12
79.16116,7
79.22772,13
79.28684,6
79.39941,6
95.48609,13
96.97096,363
97.17222,6
118.72181,5
119.03585,26
119.05525,11
141.49618,13
158.94307,28
190.09728,22
197.09363,17
210.48613,9
248.7106,13
249.17345,7
288.00088,9

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.95903,292
78.96996,159
96.96935,1000
96.98138,503
184.00165,32

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
78.95889,1000
78.97009,484
96.96938,976
96.98124,488

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
62.9644,7
78.95883,1000
78.97015,470
96.97004,32
96.98064,19

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
272.95246,16
323.05232,21
384.98584,30
385.02535,7
606.07529,1000

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
111.02007,51
111.03236,34
111.06445,5
272.95817,20
272.98022,30
282.03655,25
283.07951,5
305.14701,14
323.02287,25
323.05126,18
362.01049,53
362.35574,7
384.98625,154
385.00775,88
402.99467,75
403.01862,52
403.46082,9
606.07722,1000

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 67
78.95936,831
78.96972,429
79.02518,39
79.46446,54
79.85837,11
95.9836,229
96.02087,18
96.96992,309
96.98218,209
111.01987,736
111.03296,315
111.05865,22
137.00179,8
154.97405,60
158.92746,416
158.93912,381
158.99548,11
159.0393,10
159.43397,17
159.49186,19
174.97878,86
174.99589,207
175.06945,12
176.93504,570
176.96211,68
177.01981,5
192.99622,95
200.95555,162
226.06018,27
246.0254,55
260.95208,221
261.00553,14
265.0357,55
272.9556,1000
272.98245,320
273.56073,33
280.02411,64
282.04049,865
282.115,13
282.16814,34
282.31994,12
300.07104,141
305.01487,233
305.04936,145
323.03153,296
323.10854,10
323.6151,6
323.88358,38
323.94054,24
343.97998,90
362.00505,222
362.02445,146
362.07129,7
362.12419,54
368.12696,17
384.9834,866
385.01112,398
385.59104,6
385.65265,14
402.99508,152
403.02794,174
411.06907,89
493.06631,52
495.67574,13
508.08707,63
508.1105,127
526.09546,66

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
34.7814,5
46.42762,18
52.01332,13
57.03423,54
68.99679,120
69.00613,123
69.03738,7
80.99656,106
85.07748,138
91.02073,141
91.03783,54
93.01112,35
113.09179,36
131.04378,41
131.08295,1000

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.04104,94
67.00399,589
67.0121,1000
67.03456,19
131.07845,796

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
67.01495,700
99.19365,1000

Name: N-ACETYL-METHIONINE
Precursor_mz: 190.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.00321,6
46.99591,1000
47.00447,473
47.04085,14
47.17621,6
58.02985,10
61.02143,14
68.04906,10
72.04505,20
84.04542,127
84.05605,53
98.06055,145
98.07265,82
100.04076,14
112.03937,50
112.05363,30
114.02139,14
114.03592,9
142.05131,619
142.06477,358
142.12883,8
146.06298,8
148.04371,757
148.05837,456
148.10706,26
190.05348,310

Name: N-ACETYL-METHIONINE
Precursor_mz: 190.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.00304,7
42.03532,9
42.04167,6
46.99558,1000
47.00474,375
47.04032,11
47.0477,6
47.05692,6
57.03388,11
71.05004,13
71.06052,9
72.04469,8
84.04648,142
98.05953,35
98.0738,21
100.04009,12
112.0398,18
112.05409,7
142.0487,31
142.06623,17
148.0429,41
148.05707,19

Name: N-ACETYL-METHIONINE
Precursor_mz: 190.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.00217,10
42.03326,31
43.02779,5
46.99581,1000
47.00437,435
47.04018,11
52.01764,6
54.03263,6
57.03579,38
57.05204,6
58.99477,9
84.05862,26

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 337.0554741
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
78.95864,209
78.97037,102
96.96918,104
96.98114,48
125.04619,14
150.98105,15
150.9931,18
211.00161,47
294.05035,5
294.07624,10
337.05736,1000

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 337.0554741
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
78.95901,1000
78.97027,483
79.01707,6
96.96951,376
96.98136,196
97.02146,6
107.03305,5
125.04825,111
125.05964,86
138.99395,8
150.03352,5
150.98096,66
150.99623,42
193.00663,6
210.99964,60
211.01739,28
294.04588,35
294.067,15
337.05579,112

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 337.0554741
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.99857,35
42.00703,16
62.97825,7
78.95948,1000
78.97014,566
79.00565,19
79.01706,8
96.97059,209
107.03543,18
107.04788,11
108.02004,31
108.03587,15
122.03541,7
124.04824,6
125.04687,125
125.06012,64
150.98368,8
150.99662,11

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 344.0401584
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.9581,54
78.97267,25
150.04581,67
161.0616,7
344.042,1000

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 344.0401584
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
55.02278,34
78.95951,370
78.97028,165
79.61973,6
80.98654,10
96.9697,70
96.9804,60
107.30994,6
108.17745,5
133.01667,124
133.02489,62
133.04289,23
134.98371,9
138.98916,7
150.04243,1000
150.11833,6
150.40781,8
150.42081,9
150.47612,7
151.00091,5
151.03633,27
151.20595,6
162.97689,8
191.04206,7
192.99054,60
193.0212,18
204.0384,15
246.05619,7
344.04188,878

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 344.0401584
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
66.01872,59
66.02859,6
78.00823,32
78.95855,1000
78.97069,396
79.01578,5
79.61016,12
80.02628,31
80.04484,6
96.97161,26
96.98054,35
96.99417,10
105.02551,19
105.03621,17
107.03687,124
107.04773,52
108.01874,203
108.03419,121
133.01496,891
133.02975,431
133.05942,21
133.07671,13
134.03233,15
134.9859,21
148.03995,12
150.0423,473
150.055,243
150.09271,7
150.58271,10
150.99474,14
151.04365,38
163.02265,65
163.05232,12
187.07047,22
202.11969,6

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
47.51152,9
78.96956,14
240.02752,6
240.043,11
323.0344,10
384.98394,32
385.02501,10
606.08122,1000

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
78.95816,5
96.96954,27
158.92233,7
174.97365,14
176.95984,5
260.95526,7
260.97213,5
264.0317,7
264.0463,13
272.95581,15
272.97503,19
282.0401,76
300.04304,15
300.06836,6
305.01141,6
323.04274,16
343.98707,11
362.00331,36
362.03183,22
384.98779,129
402.98876,54
403.00925,35
508.09815,11
508.11955,8
606.07785,1000

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 72
78.95942,1000
78.9708,592
79.00636,18
79.01661,11
79.32507,16
79.43038,14
79.7497,6
96.97008,340
96.98843,69
97.00732,5
97.18248,5
97.3367,6
101.02244,50
101.04674,7
111.0176,86
111.04983,7
147.98149,21
148.0097,11
150.9797,63
151.00104,34
158.92463,495
158.93969,260
159.17568,9
159.48234,6
162.99921,29
168.98884,14
174.97855,50
175.00521,23
176.93468,493
176.97938,23
210.99562,14
222.00986,31
244.96214,19
246.0175,16
246.03472,9
254.94611,20
260.9599,87
260.98884,40
264.02177,16
272.95564,627
272.97572,355
273.01755,17
273.32513,8
273.35386,18
273.4343,7
273.53821,7
280.02636,25
282.04009,351
282.14512,6
284.26799,9
290.96378,41
290.99248,24
300.04941,184
300.09039,30
305.02061,53
305.0434,45
305.07024,8
323.03059,123
323.28993,8
323.47134,5
343.99304,82
344.02549,30
362.0066,125
362.02513,100
366.96839,28
384.98907,607
385.07792,16
387.89512,11
402.99152,46
403.015,51
508.09569,34
508.12008,26

Name: ADENINE
Precursor_mz: 134.0472192
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
65.01367,24
65.02742,13
92.02539,32
92.04199,6
107.03663,208
107.05058,121
107.07361,7
134.0471,1000

Name: ADENINE
Precursor_mz: 134.0472192
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.02331,48
65.01431,212
65.02972,42
68.03733,32
78.88651,12
80.02658,37
80.03926,24
92.02514,409
92.03683,225
92.13537,10
105.03647,24
107.03676,1000
107.09167,11
107.1159,6
107.14285,12
107.16036,12
107.29941,10
107.41463,7
107.6056,12
107.74623,12
117.02132,38
117.04305,10
134.04814,516

Name: ADENINE
Precursor_mz: 134.0472192
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.02107,150
64.00813,254
64.01678,519
64.0279,50
64.06127,9
65.01524,1000
65.02805,496
65.04126,39
68.03446,140

Name: NORMETANEPHRINE
Precursor_mz: 182.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
58.0304,15
75.00635,5
108.02226,45
108.03542,27
116.96402,6
121.02923,15
121.0444,13
122.03632,102
122.0494,39
123.04514,55
123.05833,45
123.07303,8
149.04838,1000
149.06134,485
149.12911,6
149.23926,6
150.04972,13
150.0678,8
164.07354,281
167.05698,22
167.07966,16
182.08371,38

Name: NORMETANEPHRINE
Precursor_mz: 182.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
41.99785,6
43.00155,6
65.00235,11
93.03626,17
93.04814,37
108.02225,205
108.03457,120
108.07811,7
111.04286,6
118.02626,5
120.06222,18
121.03006,368
122.03631,396
122.04889,160
122.25407,8
123.04701,15
123.07001,5
124.0525,7
132.18684,11
137.02582,14
137.04433,7
148.03932,53
148.05254,37
149.04775,1000
149.06193,459
149.11387,8
149.18011,7
149.34032,12
149.35307,10
149.43801,6
149.62513,7
150.05251,20
150.06735,20
164.07278,50
164.09295,16
167.05857,32
167.08069,14

Name: NORMETANEPHRINE
Precursor_mz: 182.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
41.01412,14
41.04326,9
47.18125,6
65.00389,96
65.01347,52
65.04958,14
65.19553,8
66.33675,6
75.70037,16
81.03695,5
81.95249,15
91.02201,39
92.0523,45
92.68371,12
92.83373,10
93.03575,757
93.04565,428
93.08539,13
93.09843,7
93.21583,15
93.36203,11
94.02738,80
94.05987,5
96.96057,34
98.46116,13
108.02382,72
120.04414,131
121.03055,1000
121.04292,530
121.08454,21
121.10647,6
121.22266,5
121.29154,20
121.31068,7
122.03154,53
125.17225,11
128.72345,9
134.39102,9
147.04318,41
149.04811,77
162.4142,8

Name: INDOXYL SULFATE
Precursor_mz: 212.002324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
Formula: C8H7NO4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
79.95721,388
79.96815,177
80.07281,6
80.96553,524
80.97506,262
80.99996,12
81.02408,6
132.04522,160
132.05846,71
212.00191,1000

Name: INDOXYL SULFATE
Precursor_mz: 212.002324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
Formula: C8H7NO4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
77.042,28
77.05746,6
79.95747,1000
79.96813,620
80.00301,19
80.0147,10
80.10392,6
80.14749,7
80.23462,8
80.25275,6
80.32515,6
80.34679,7
80.96451,384
80.97572,167
92.04851,22
92.0651,16
104.04855,38
104.06698,10
132.04524,574
132.05817,339
132.08575,18
132.10304,8
132.11675,5
212.00264,81

Name: INDOXYL SULFATE
Precursor_mz: 212.002324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
Formula: C8H7NO4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
77.03964,347
77.04942,120
77.07077,9
77.08478,6
79.95697,1000
79.96825,508
80.00414,35
80.2035,6
80.29689,5
80.96552,147
81.28705,6
92.05094,11
92.06132,12
131.03234,11
131.04409,15
132.04669,37
132.06311,20

Name: CYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.0109056
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWIADYZPOWUWEW-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N3O11P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.9585,66
78.97008,27
110.03594,22
158.92522,65
158.93961,34
304.03398,30
304.05437,20
384.00319,38
402.01253,1000

Name: CYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.0109056
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWIADYZPOWUWEW-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N3O11P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
62.96489,5
78.95904,1000
78.97012,508
79.00609,16
96.97049,44
96.98109,27
110.03591,229
110.04862,110
111.0173,9
111.03739,7
158.92481,715
158.93983,343
158.99023,7
174.97756,36
174.98876,18
176.93683,21
192.99148,29
254.94444,9
261.02386,6
272.95855,107
286.01805,7
290.96832,24
290.9903,17
304.03774,144
305.02434,5
322.04532,25
358.99929,13
359.02929,9
384.00164,307
384.97779,5
402.01235,478

Name: CYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.0109056
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWIADYZPOWUWEW-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N3O11P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
78.95906,1000
78.97016,487
96.97055,27
96.9808,15
110.03551,37
110.04971,14
158.92491,193
158.94006,92
174.97759,7
272.95441,11

Name: GUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 442.0170536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H15N5O11P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
78.97254,14
133.03265,12
150.04287,28
150.05467,33
158.925,41
158.94,23
176.95512,13
272.96223,10
290.97405,8
344.04102,144
362.07067,8
374.02588,6
424.0003,49
424.03587,13
440.47753,5
441.96073,20
442.01896,1000

Name: GUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 442.0170536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H15N5O11P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
78.95802,901
78.97104,305
78.9944,14
79.00675,10
79.13347,23
96.98739,32
150.04218,581
150.05856,455
150.09704,10
150.15665,8
150.54867,10
158.92315,1000
158.94144,459
158.99115,13
159.0101,5
194.22946,12
272.95331,139
272.98007,84
322.04755,31
344.04099,666
344.06763,335
344.10891,19
344.14101,5
345.25718,18
345.295,10
345.59949,10
362.05127,76
394.72007,7
423.95697,8
424.00762,557
424.10724,11
424.17165,5
424.29691,17
425.10975,11
442.02052,937

Name: GUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 442.0170536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H15N5O11P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
78.9591,1000
78.97029,505
96.96788,60
133.01867,44
150.04112,294
150.05956,124
150.08241,8
158.9263,414
158.93851,333
160.29538,12
175.13387,8
200.93137,34
200.96135,14
230.01158,21
230.02744,26

Name: URIDINE 5'-DIPHOSPHOGLUCURONIC ACID
Precursor_mz: 579.0270091
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Formula: C15H22N2O18P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
40.32219,10
55.69262,5
78.9666,12
305.03442,24
323.03254,57
323.05073,26
402.98915,82
403.02125,48
403.99828,21
579.02806,1000

Name: URIDINE 5'-DIPHOSPHOGLUCURONIC ACID
Precursor_mz: 579.0270091
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Formula: C15H22N2O18P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
78.95738,55
110.312,14
111.02086,116
111.05721,16
120.76765,11
180.98571,23
248.95906,137
249.01973,10
254.99202,199
255.01391,152
255.49925,9
255.83259,13
307.04181,56
307.05933,78
323.03367,416
323.67082,10
324.03357,38
384.9801,63
402.99534,701
403.0696,17
403.99321,48
404.02749,19
529.04836,37
579.02352,1000

Name: URIDINE 5'-DIPHOSPHOGLUCURONIC ACID
Precursor_mz: 579.0270091
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Formula: C15H22N2O18P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
78.95956,383
78.97101,252
78.99131,17
79.00608,5
79.20147,16
96.96728,170
96.98319,49
97.00793,6
111.01918,239
111.03704,194
112.02309,81
112.98448,26
158.92611,1000
158.96924,41
158.98955,14
162.98207,66
163.01245,20
164.01156,110
164.03898,32
166.97247,81
193.01168,47
218.97362,34
254.98958,140
255.02015,61
272.95301,274
272.9859,115
273.00904,11
273.24747,11
286.99861,77
305.02874,96
323.02917,163
323.07094,18
333.73224,21
333.77034,5
360.02414,84
384.97252,133
385.00503,95
385.11381,16
385.22975,9
402.98806,336
403.01579,184
403.09771,5
409.96771,13
474.40984,29

Name: N-ACETYL-ALANINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
58.02999,42
88.04064,1000
88.05198,515
88.08864,14
88.10092,5
88.19228,8
88.31633,6
89.96609,6
130.05112,114

Name: N-ACETYL-ALANINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
34.60734,15
41.00273,47
41.01507,17
88.04016,1000
88.05176,399
88.07183,32
88.08674,10
88.30322,6
89.13138,10
103.25948,10

Name: N-ACETYL-ALANINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
35.41749,1000
124.54323,621

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 144.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.01422,51
43.01892,24
58.04298,18
83.06093,92
96.38949,9
99.92431,32
99.93928,34
102.05683,1000
102.10864,12
102.20649,6
102.34355,10
103.1579,8

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 144.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
39.04659,13
41.01435,185
41.03651,6
44.99674,79
51.12927,6
56.9954,191
57.01259,42
57.03602,7
74.19279,9
83.06016,232
83.07268,183
83.45514,6
83.5844,10
84.04561,134
84.06127,31
99.92523,6
102.05605,1000
102.06616,513
102.09409,33
102.33218,43

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 144.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
54.04258,1000
91.9119,830

Name: 2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99883,555
42.01139,137
42.02009,26
42.03329,7
42.13248,7
68.01559,897
68.04625,22
68.08923,13
68.21158,17
68.99567,166
69.00681,150
69.01832,20
110.98314,29
111.0194,397
111.03942,96
111.05384,16
112.23983,11
112.98444,114
113.00393,17
128.75906,6
154.91021,22
155.01072,1000

Name: 2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.0122,25
41.99809,735
42.0076,256
42.02675,10
42.17534,6
42.24534,9
61.00029,105
61.01896,8
68.01508,1000
68.09469,10
68.20464,12
68.99554,453
69.01035,147
69.02408,25
69.04141,7
69.38544,16
69.40281,5
111.02132,18
111.04095,9

Name: 2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.01219,76
41.99756,1000
42.00853,343
42.02606,21
42.03442,11
42.04013,6
42.33347,13
65.99997,50
66.00895,117
68.01445,193
68.0234,134
68.04629,7

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 362.0507231
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.87419,21
78.95911,399
78.97056,242
78.9956,7
79.83693,9
150.04197,11
211.13699,5
361.99944,20
362.0516,1000

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 362.0507231
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
78.95919,1000
78.96989,507
79.00643,14
79.02125,17
79.04093,7
81.57895,6
96.96923,40
96.98101,35
174.98669,16
211.00156,120
211.06124,6
319.07378,32
362.05206,111

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 362.0507231
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
78.95907,1000
78.97032,621
79.00695,16
79.02548,15
79.12438,19
79.39353,17
96.97697,107
97.01365,7
108.01794,28
133.26953,18
150.0378,22
150.05901,6
162.98168,11
211.01582,27

Name: PHYTIC ACID
Precursor_mz: 658.8540952
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IMQLKJBTEOYOSI-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Formula: C6H18O24P6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
462.89532,5
480.91721,5
560.88134,26
658.85885,1000

Name: PHYTIC ACID
Precursor_mz: 658.8540952
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IMQLKJBTEOYOSI-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Formula: C6H18O24P6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
158.92653,8
382.92936,6
462.90173,16
462.92681,13
480.91072,35
542.86051,9
560.88008,234
561.87787,5
578.88448,12
640.85069,22
658.85769,1000

Name: PHYTIC ACID
Precursor_mz: 658.8540952
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IMQLKJBTEOYOSI-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Formula: C6H18O24P6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 63
78.95957,32
78.96965,25
96.98749,9
100.04367,5
100.05382,6
128.07001,10
158.92503,272
158.94326,136
176.93886,152
186.97587,20
187.00051,14
204.98922,18
238.89377,120
256.89907,56
256.92219,28
266.9445,16
284.95508,57
284.98296,44
285.95383,10
302.96641,45
302.9832,25
320.97965,17
346.90706,7
364.85414,8
364.92657,138
365.93154,24
365.95203,12
382.88251,8
382.93669,513
383.03673,5
383.52148,5
384.03182,6
400.94723,237
418.96092,27
418.98073,27
444.89257,116
462.82314,8
462.90392,1000
463.04349,8
463.09614,6
463.44215,5
463.79426,6
463.9031,12
480.83699,5
480.91495,740
481.22302,6
481.41613,7
498.92528,74
499.92154,6
501.733,9
524.85635,20
524.89629,8
542.87229,101
559.78646,7
560.88034,439
561.10509,10
561.53115,6
561.58029,5
562.3514,8
578.88478,152
579.24999,6
640.84575,14
658.84744,19

Name: N-ACETYLPUTRESCINE
Precursor_mz: 129.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
30.42634,30
41.00315,94
54.03388,186
54.05033,84
58.0298,467
58.04582,100
58.06168,11
58.37456,7
65.02988,10
69.51557,15
75.23754,14
83.06234,306
83.08276,76
83.38714,18
89.00192,8
100.07829,114
103.01955,34
112.08138,238
112.09148,242
112.1549,64
114.24384,7
129.04241,190
129.08236,14
129.10347,1000

Name: N-ACETYLPUTRESCINE
Precursor_mz: 129.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
38.8276,14
39.01174,320
41.99886,84
42.20251,73
49.56656,29
54.03376,353
54.058,19
58.03002,1000
58.0465,143
62.23854,43
89.89079,60
94.10696,52
107.36401,12
125.11382,22

Name: N-ACETYLPUTRESCINE
Precursor_mz: 129.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
35.19245,1000

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.99718,75
42.01276,6
94.01248,10
94.02998,1000
94.04239,585
94.06592,33
94.0911,5
94.15742,7
94.18777,6
94.24707,9
94.27885,7
94.34634,6
95.20683,6
138.01712,34

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.99854,726
42.00626,572
42.03297,14
42.03973,13
49.00786,67
49.03204,6
51.0328,13
94.03028,1000
94.0426,492
94.12777,12
94.17765,13
94.2081,13
94.26873,9
94.29235,10
94.32947,7
94.53546,11
95.03074,42
95.05214,10

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
40.01873,46
40.12432,27
41.9989,1000
42.00586,880
42.02396,20
42.29924,20
42.51649,59
49.99988,121
51.0244,238
51.04893,19
51.05804,11
76.03277,85

Name: N-ACETYL-CYSTEINE
Precursor_mz: 162.0230382
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CS)C(=O)O
Formula: C5H9NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
32.99506,9
41.21226,5
84.04582,1000
84.06194,175
84.0961,15
92.14503,9
120.04685,9
161.89659,50
162.02133,126

Name: N-ACETYL-CYSTEINE
Precursor_mz: 162.0230382
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CS)C(=O)O
Formula: C5H9NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
38.11748,19
57.05178,13
65.69177,43
84.04626,1000
84.09295,38
84.1057,11
84.19213,40
125.6166,19

Name: N-ACETYL-CYSTEINE
Precursor_mz: 162.0230382
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CS)C(=O)O
Formula: C5H9NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
42.03336,1000
42.05325,52
58.73939,105

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 172.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95785,97
79.96832,49
108.04558,21
108.05816,9
172.00773,1000

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 172.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
79.95768,1000
79.96834,476
107.03788,12
108.04579,164
108.0578,79
172.00757,583

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 172.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95877,1000
107.03801,29
107.0509,13
108.04579,13
108.05802,6

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 188.0564465
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
54.03519,28
54.04346,13
56.05087,16
56.05986,6
58.02985,104
58.03871,43
59.01394,500
59.02291,236
74.02485,6
84.0455,27
84.05607,10
85.02971,9
98.06062,7
100.04021,27
100.05195,16
100.07671,248
100.08911,120
102.05612,734
102.06739,353
103.05863,5
126.05587,81
126.06921,39
128.03532,1000
128.04762,506
129.03974,7
144.06639,480
144.08015,239
146.04543,113
146.05996,56
170.04611,329
170.0615,158
188.05816,555

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 188.0564465
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
41.00337,10
41.01094,7
41.99834,27
42.00665,12
54.03504,154
54.04363,65
56.05054,52
56.05976,25
58.02994,237
58.03907,117
59.01391,499
59.02276,224
72.04528,6
74.02449,22
74.03564,11
82.0305,8
84.04531,55
84.05641,22
85.02961,13
85.0402,5
98.02441,19
98.03595,8
98.06131,31
98.07313,15
100.04039,30
100.05128,12
100.07681,259
100.08906,134
102.05617,1000
102.06731,494
103.05856,7
126.05567,36
126.06934,16
128.03515,451
128.04757,211
144.06637,60
144.08026,32
146.04568,49
146.06,25
170.04611,7

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 188.0564465
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 49
40.01971,22
40.02769,12
41.00332,425
41.01072,211
41.03922,18
41.99824,527
42.00662,259
42.03563,22
42.04894,6
43.01848,25
43.03037,9
44.99681,19
52.02078,56
54.03495,563
54.04377,294
55.01781,6
56.01455,9
56.05096,41
56.06419,12
57.03431,41
57.04345,18
58.02981,449
58.03884,185
59.01393,1000
59.02263,418
59.06399,8
60.02689,6
70.0294,23
70.04022,17
71.01442,17
71.05084,23
71.06044,8
74.02447,150
74.0354,65
82.02989,41
82.04071,24
82.06422,6
84.04465,81
84.05637,45
98.02936,21
98.07595,10
99.0421,7
100.07555,19
100.09288,8
102.05604,439
102.0672,207
102.10793,6
128.03552,28
128.04879,27

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
71.01349,54
71.02441,24
71.04814,29
71.12992,12
88.04101,1000
88.05176,451
88.08874,16
88.61036,14
88.63981,7
146.08115,558
146.10592,89
146.12359,15
146.37805,5
218.10161,491

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
44.01423,358
44.02972,55
44.39262,15
71.01384,209
71.0303,34
71.04993,492
71.06858,77
71.09768,121
71.19339,12
71.32348,16
71.33659,7
88.04162,760
88.0518,1000
88.06478,128
88.08774,27
88.10405,9
99.04603,250
99.05886,96
116.34231,18
129.05455,103
146.08109,545
146.09771,235
146.1469,7
146.21832,19
146.24773,20
146.42587,14
146.87625,14

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
32.53169,15
44.01388,639
44.02558,222
59.02212,182
71.04937,1000
71.0627,428
71.07474,47
71.09182,16
72.06792,74
89.26253,15
98.0718,131
108.9504,11

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 347.039824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
78.95926,204
78.96988,108
96.9707,73
96.98788,20
112.9992,8
135.02998,21
135.04947,9
192.9885,19
210.99842,37
329.03198,6
347.04307,1000

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 347.039824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
78.95926,1000
78.96991,536
79.00521,16
79.01595,8
79.06223,6
79.09775,9
79.14875,7
79.31867,8
92.02502,7
94.88721,9
96.96958,510
96.98107,341
97.02059,8
135.03109,230
135.04417,136
135.06961,11
135.20186,5
138.98155,87
138.99265,30
150.97976,62
192.99038,18
193.01197,7
211.00292,113
211.02025,68
347.04034,168

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 347.039824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
62.96445,20
62.97814,5
78.9596,1000
79.00564,17
79.01834,7
79.16423,5
79.21693,5
92.02505,135
92.03619,58
96.96974,192
96.98197,92
97.00486,5
120.98923,6
134.55212,7
135.03043,372
135.04599,123
135.07294,14
138.98135,19
150.99677,10

Name: 2-AMINO-2-METHYLPROPANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)O)N
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
30.65723,20
31.88473,10
102.05677,1000

Name: NORLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
44.9969,7
84.08082,30
84.09637,12
130.0873,1000

Name: NORLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
82.068,294
82.07868,658
113.08194,30
130.08766,1000

Name: NORLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
106.2723,1000

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
57.04662,11
59.02684,11
71.02675,29
71.3503,6
87.01094,67
89.02491,242
89.03632,137
101.02734,115
113.02678,42
119.03687,44
119.05381,25
143.05331,14
158.95077,11
161.04805,115
179.05952,1000
179.07508,474
179.289,5
179.44059,9
179.65804,5
180.06663,15
180.07949,22
221.07345,162
263.10024,22
281.10166,100
281.31331,8
305.10142,15
305.11729,35
311.10545,25
323.10664,109
340.00017,8
341.12027,250
341.14166,188
341.18667,7
341.21872,11
381.94658,137
381.99616,13
484.96095,5
486.64606,7
500.20888,7
501.8813,6
502.5433,7
503.00639,64
503.05061,55
503.11881,26

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 46
43.01861,6
59.01353,76
59.02344,37
71.01344,71
71.02484,30
83.01736,6
87.00992,42
87.02515,19
89.0252,395
89.03756,169
101.02596,129
101.03776,90
113.0257,96
113.03924,37
117.03342,5
119.03612,171
119.05124,72
125.02609,23
125.03852,19
131.03951,19
131.06235,6
143.03948,40
143.05305,41
149.05022,27
149.06333,27
158.92497,19
158.94617,6
161.04927,207
179.05992,1000
179.07508,471
179.12739,14
179.38996,5
179.40392,9
221.07278,274
233.07454,15
251.07988,10
251.10519,12
263.08179,17
281.09598,107
283.95992,6
305.09993,11
305.11825,9
311.105,15
323.10874,63
341.1238,54
381.94868,16

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 56
43.01808,36
57.00987,5
57.03349,24
59.01403,541
59.02396,284
59.1043,5
68.99824,11
71.01402,247
71.0252,94
71.0455,6
73.02968,33
73.04253,20
75.02162,18
81.03803,5
83.0161,13
85.03166,40
85.05004,8
87.01866,35
88.85698,6
89.02539,1000
89.03722,492
89.07523,15
95.01433,25
97.03142,29
97.05016,8
99.00855,13
99.04617,12
99.05685,6
101.02513,320
101.03841,131
102.03628,8
109.02838,6
111.01134,14
113.02595,147
113.03975,92
114.03072,23
115.04052,17
119.03756,151
119.05016,100
125.02664,11
125.04554,6
141.02175,28
141.03272,13
143.05526,7
158.9291,51
158.9408,37
161.04959,54
161.07418,15
167.0366,7
179.06179,63
179.09135,14
221.07413,408
221.14544,19
221.17086,11
283.96279,6
283.97736,7

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
58.73069,18
73.41415,9
116.07261,1000

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
65.31585,1000
68.07632,668

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
56.92059,627
68.22342,65
99.92648,514
99.9389,1000
99.95568,66

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
41.0029,27
41.01257,8
41.49637,6
43.01904,191
43.02665,82
44.9986,42
45.00742,21
47.01191,16
47.02375,19
56.99774,22
57.00728,12
59.01425,401
59.0242,174
59.04261,13
72.99279,509
73.00381,212
73.03816,10
74.00091,20
74.01366,6
75.00976,114
77.04217,15
87.00887,1000
87.01957,409
87.07014,5
87.11219,5
103.00328,211
103.01719,100
105.01959,99
105.03215,63
105.04847,13
130.99871,50
131.01223,31
149.0092,609

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
41.00295,123
41.0105,41
43.00753,7
43.01846,427
43.02627,172
44.99792,217
45.00665,74
47.01419,69
47.02098,44
56.99783,205
57.00746,124
57.24904,7
59.01528,458
59.02407,469
59.04332,14
59.06616,6
72.99239,1000
73.00425,409
73.03872,12
73.04862,6
75.0092,71
75.0185,60
77.02248,19
77.04235,6
87.0091,293
87.02124,215
88.02924,14
101.02465,17
103.00278,43
105.02043,6
105.1582,11
120.94049,6
149.0094,20

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
40.43364,9
41.00359,285
41.01652,94
41.11896,23
41.45837,22
43.0198,903
43.02806,1000
43.03717,198
43.06348,11
43.15123,9
44.99725,495
45.18636,41
45.52518,69
45.53918,22
46.67417,56
49.14668,13
49.72806,45
56.9976,555
57.01313,119
57.02577,30
57.86067,27
58.00615,67
59.02693,20
60.6668,19
62.96724,22
66.77618,13
72.99197,741
73.02412,61
84.19894,67
97.54613,60
98.60961,23
108.32898,9
116.96787,32
124.70624,20
145.27049,32

Name: N-FORMYLGLYCINE
Precursor_mz: 102.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGJBHEZMOKVTIM-UHFFFAOYSA-N
SMILES: C(C(=O)O)NC=O
Formula: C3H5NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
58.03104,358
58.04829,79
74.02504,116
102.01739,1000

Name: HISTIDINOL
Precursor_mz: 140.082936
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
45.49176,8
58.03638,95
58.0509,13
66.03489,24
67.02951,39
80.03939,164
80.06041,30
81.04616,215
81.05692,139
93.04591,12
93.06578,8
105.04797,159
105.05922,74
105.47621,7
106.04845,30
121.04213,38
121.06391,18
122.07445,16
122.09085,5
123.05684,74
123.07386,32
138.0692,578
138.08566,172
138.13358,5
138.23637,37
138.73873,5
140.08536,1000

Name: HISTIDINOL
Precursor_mz: 140.082936
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
30.79727,49
30.81008,8
36.19447,11
40.01847,137
54.03215,87
54.04492,124
54.0679,10
67.03138,387
67.03981,206
67.05783,17
68.71257,6
69.1598,34
79.14937,23
80.03713,624
80.05107,270
80.0783,23
80.08604,15
80.12937,7
81.04685,1000
81.05603,544
81.0935,11
81.43811,15
82.04525,161
82.05393,255
82.07598,19
82.1041,6
93.04855,243
93.05904,208
93.43821,19
105.04624,505
105.06109,198
105.07997,26
108.03277,158
116.90939,8
121.07538,12
123.05983,169
123.08313,28
123.09938,8
128.15456,13
138.06948,629
138.08573,310
138.10853,53

Name: HISTIDINOL
Precursor_mz: 140.082936
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
45.97344,27
47.01615,251
51.15926,234
58.02973,427
58.0562,44
67.04053,1000
67.05192,194
81.05098,233
81.06913,66
82.50157,75
105.15881,62

Name: ADENOSINE
Precursor_mz: 266.0894779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
107.03651,10
134.0488,1000
135.05519,5
266.08669,5

Name: ADENOSINE
Precursor_mz: 266.0894779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
92.02538,5
107.03578,18
107.04969,8
134.04722,1000
134.06162,455
134.10807,19

Name: ADENOSINE
Precursor_mz: 266.0894779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
65.0163,26
65.02438,21
68.02545,25
68.03537,19
79.01931,7
80.02654,12
80.03545,6
92.02542,152
92.03664,69
107.01887,6
107.03648,415
107.04863,220
134.0488,1000
134.12473,9
135.04737,8
135.06544,6

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 321.0493261
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
42.0079,6
78.95961,755
78.97072,388
79.00649,15
96.97086,165
97.0051,5
125.03782,347
125.05128,208
125.1859,6
126.03664,9
151.00411,19
176.9997,183
177.01487,102
195.01287,1000
195.08398,16
195.35594,7
196.01571,8
196.03121,11
278.04768,23
278.06448,16
320.98591,10

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 321.0493261
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.99899,44
42.01179,7
78.95978,1000
78.97075,512
79.00666,20
96.97104,268
96.98306,136
97.05387,6
124.91919,6
125.03793,674
125.05083,319
150.9851,17
150.99913,22
176.99983,173
177.01661,88
178.00102,6
178.01485,5
195.01292,606
195.09915,6
196.01202,10
278.0503,10

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 321.0493261
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99782,128
42.00629,74
78.95972,1000
78.97068,557
79.00682,22
79.01784,9
96.97238,225
125.03735,137
125.05148,76
150.98434,13

Name: 3-UREIDOPROPIONATE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
SMILES: C(CNC(=O)N)C(=O)O
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
40.28779,26
42.0173,8
59.0118,64
59.02941,20
71.61135,6
88.0408,1000
88.05211,579
88.09048,20
88.104,8
88.3488,11
92.99774,27
94.16752,6

Name: 3-UREIDOPROPIONATE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
SMILES: C(CNC(=O)N)C(=O)O
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
43.11918,35
59.01267,327
59.02386,371
59.0428,29
59.24591,23
64.92895,46
88.042,1000
88.12031,23
127.35229,26

Name: 3-UREIDOPROPIONATE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
SMILES: C(CNC(=O)N)C(=O)O
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99875,1000
42.03476,16
45.50627,26
59.02395,179
94.78103,30

Name: ALPHA-RHAMNOSE
Precursor_mz: 163.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SHZGCJCMOBCMKK-JFNONXLTSA-N
SMILES: CC1C(C(C(C(O1)O)O)O)O
Formula: C6H12O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
38.32689,33
38.33275,156
41.93807,30
43.57639,61
54.24191,76
59.01375,513
59.04014,80
68.53729,32
71.32968,19
74.28292,65
93.57937,19
119.01155,552
119.04189,27
125.28302,38
128.86348,53
132.27847,31
143.73512,97
152.03056,42
156.52822,50
162.90561,1000
162.95656,47

Name: ALPHA-RHAMNOSE
Precursor_mz: 163.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SHZGCJCMOBCMKK-JFNONXLTSA-N
SMILES: CC1C(C(C(C(O1)O)O)O)O
Formula: C6H12O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
59.01381,1000
59.02946,212
79.97081,620
79.99567,50
80.00811,53
86.05217,29
90.22688,125
91.02198,65
97.40643,25
101.0246,390
118.73875,31
119.51631,28
121.69549,196
146.30095,46

Name: ALPHA-RHAMNOSE
Precursor_mz: 163.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SHZGCJCMOBCMKK-JFNONXLTSA-N
SMILES: CC1C(C(C(C(O1)O)O)O)O
Formula: C6H12O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
33.54579,33
48.09105,74
55.05113,195
57.14898,44
76.02677,53
84.88594,71
100.56998,47
102.85835,28
104.07815,42
105.60108,33
145.89372,1000
145.9051,953
152.7341,42
157.48621,48

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
44.99945,13
45.00591,22
68.04902,39
68.06595,7
69.03771,16
71.01288,21
71.0273,12
84.04585,39
84.06428,14
112.04062,55
112.06275,37
130.05067,1000

Name: ADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.95743,43
119.57521,12
158.92666,129
158.94266,82
158.96911,6
159.07688,11
176.93353,22
238.9186,23
407.9993,28
408.02676,14
408.72392,7
505.99051,1000

Name: ADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
32.01652,19
78.96355,32
78.97272,54
129.08223,6
158.92462,1000
158.93976,449
159.06581,6
159.17511,8
159.22334,7
159.72645,21
176.93356,320
176.95978,77
238.89214,25
272.95821,217
273.2326,14
290.99775,23
328.04776,39
370.95219,39
408.01086,981
408.11854,9
408.42552,5
408.51563,19
426.02434,173
428.20306,25
485.65668,6
487.85681,7
487.96946,90
505.99043,934

Name: ADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
78.95913,279
78.97176,98
79.04056,13
134.06406,64
134.08076,10
158.92541,1000
158.94079,596
158.99102,11
159.31985,18
159.548,9
160.0268,5
161.33531,5
238.91182,45
238.92395,45
238.9469,5
254.97155,22
272.95835,88
272.98391,45
328.03949,14
408.03113,56
426.04054,75
426.07706,15

Name: SACCHARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
59.01385,76
71.01657,90
73.00466,24
75.01819,20
85.02992,1000
85.04174,506
85.09032,9
85.16086,13
85.26764,7
85.28335,11
85.42403,6
85.52041,11
85.70691,10
85.71656,19
87.00881,23
89.02442,14
99.00693,14
103.00984,29
111.01335,12
115.00306,38
129.02047,122
129.03402,71
133.01456,99
133.03343,50
147.02878,73
147.05157,18
156.64255,5
164.93909,15
164.95272,19
191.02055,417
191.03332,260
209.0301,438

Name: SACCHARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
47.01426,11
47.55431,14
57.00994,122
57.03405,537
57.04551,198
57.05899,19
59.01345,390
59.02301,168
59.29686,12
71.01327,707
71.02547,209
71.05968,15
71.2033,7
71.34933,14
72.99481,288
73.01403,53
73.04483,20
75.00847,46
75.02723,13
85.02953,1000
85.03989,504
85.06488,19
85.08841,10
85.26031,17
85.31197,19
85.63919,9
87.01158,21
87.02129,38
89.02558,328
89.04256,113
89.06585,8
101.02856,39
101.0535,8
111.00598,9
112.22119,12
115.0288,8
129.03502,17
133.01466,60
133.0393,15
191.04219,51

Name: SACCHARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.00333,179
43.01914,760
45.00607,196
47.01321,327
47.03575,6
55.01862,503
55.03843,33
55.05906,8
59.02686,257
59.03756,66
59.05626,19
62.87897,30
68.99827,166
71.01353,1000
71.02739,386
72.99161,320
73.00388,102
73.06266,20
75.00932,16
84.02361,245
84.05449,13
85.03424,74
85.05507,10
137.0385,115
137.0548,42

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
40.0211,5
81.04566,1000
81.05677,445
81.09267,22
81.10447,8
81.12004,14
81.26519,6
81.40936,5
96.99085,17
125.02681,26
125.03595,30

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
52.01875,42
54.03466,44
54.05018,10
81.04598,1000
81.05736,334
81.09299,16
81.10238,6
81.12063,11
81.28086,7
118.00354,5

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
40.01899,1000
40.02578,478
40.04089,26
52.02337,318
52.04083,100
72.82819,40
81.05857,275
123.71045,17

Name: METHIONINE SULFOXIMINE
Precursor_mz: 179.0495873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
60.97302,7
61.97026,30
61.98095,21
62.97916,69
62.98891,38
78.00192,1000
78.01268,511
78.04839,18
78.18604,6
92.0284,6
100.04243,10
179.05016,44

Name: METHIONINE SULFOXIMINE
Precursor_mz: 179.0495873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
59.99191,12
60.00002,7
60.98904,8
61.97076,306
61.98138,143
62.97847,618
62.98786,246
63.00598,16
77.94776,13
78.00165,1000
78.01313,457
78.04827,14
78.05885,5
78.12269,6
78.23696,6
78.26974,5
90.98791,8
143.56212,5

Name: METHIONINE SULFOXIMINE
Precursor_mz: 179.0495873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
60.97347,69
61.97094,983
61.98092,408
62.02481,6
62.03854,8
62.11247,8
62.21384,10
62.97869,1000
62.98801,414
63.01936,9
63.02828,6
63.06093,9
63.10233,5
63.33826,7
63.44787,8
78.00139,135
78.01258,81
78.22468,16
92.01872,7

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
78.95812,36
78.96989,20
134.04731,162
134.06105,90
134.98441,8
176.82243,14
176.83952,22
328.04776,1000

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
78.95907,201
78.97014,100
96.97049,7
113.02879,11
113.03984,15
120.96703,16
134.04773,1000
134.06076,604
134.10784,20
134.16509,5
134.26339,5
134.3828,6
134.45532,9
134.48713,5
134.99089,19
135.00392,27
162.97882,35
193.01158,39
328.04698,337

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
62.96476,17
78.95931,723
78.96977,457
79.00637,14
79.01667,6
79.12414,6
79.48987,7
80.97706,42
80.99698,7
96.96812,25
107.05086,75
113.02501,28
134.04674,1000
134.06199,448
134.1078,17
134.2217,6
134.54398,8
134.98417,57
135.00641,11
174.97836,33

Name: CYTIDINE 5'-TRIPHOSPHATE
Precursor_mz: 481.9772361
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCDQPRRSZKQHHS-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H16N3O14P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
158.92547,91
158.93977,48
176.93596,8
384.00141,61
402.01092,11
402.03242,6
481.97914,1000

Name: CYTIDINE 5'-TRIPHOSPHATE
Precursor_mz: 481.9772361
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCDQPRRSZKQHHS-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H16N3O14P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
78.95841,53
78.9684,26
82.97197,6
96.96925,6
158.92504,1000
158.93987,513
174.9818,17
174.99598,15
176.9371,113
190.00395,6
190.02041,9
192.98832,7
220.87614,6
238.89349,68
272.96059,49
304.02912,14
304.05839,5
370.93085,16
370.95351,11
384.00179,484
384.9992,12
385.02781,8
402.01055,180
402.03735,103
420.97021,5
438.97369,9
463.97037,53
481.97886,568

Name: CYTIDINE 5'-TRIPHOSPHATE
Precursor_mz: 481.9772361
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCDQPRRSZKQHHS-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H16N3O14P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
78.95875,603
78.97028,260
79.00643,8
96.96898,27
96.98063,14
110.03509,67
110.04965,28
128.98583,13
150.98155,5
158.92534,1000
158.93964,491
174.97863,22
174.99602,20
176.93419,35
176.94862,15
238.89288,26
238.91372,12
254.94648,19
272.95748,76
272.97645,46
286.05159,6
290.97122,7
304.04946,14
322.04304,5
383.99763,49
384.02086,29
402.01361,14
420.95722,18

Name: ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
39.80862,13
88.0407,1000

Name: N-FORMYL-METHIONINE
Precursor_mz: 176.0386882
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
46.9964,1000
47.00488,497
47.03195,29
47.08016,6
54.04526,12
58.02995,75
58.04589,17
66.03707,12
66.04553,19
70.02965,59
70.04622,19
84.04585,166
84.05683,72
84.0791,6
98.02499,486
98.03735,292
128.0354,447
128.04762,206
128.0949,7
128.17611,5
129.58057,6
132.05064,31
132.07616,7
148.0476,16
176.03779,412

Name: N-FORMYL-METHIONINE
Precursor_mz: 176.0386882
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.00982,18
46.99586,1000
47.00487,370
47.04016,8
52.02181,8
52.02831,11
57.0337,34
57.04675,6
59.00823,6
70.03049,111
77.00659,10
82.02918,29
84.04546,37
84.05455,22
98.02536,211
98.03817,132
98.0961,5
98.11333,12
128.034,21
128.04746,15

Name: N-FORMYL-METHIONINE
Precursor_mz: 176.0386882
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
40.02008,32
46.99585,1000
47.00437,425
47.03259,18
52.01893,20
52.02839,21
57.04404,36
58.99527,26
70.03022,36
98.03416,6

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 219.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
40.01913,15
44.99742,21
72.0088,12
72.02088,20
74.02478,265
74.03496,143
74.05385,9
112.0744,12
116.04974,15
132.04586,485
132.20066,7
133.07233,23
144.04435,497
144.06024,230
144.1047,5
144.27531,5
145.05282,11
146.05955,67
148.09027,7
158.06166,157
158.0803,68
162.86192,6
175.08659,113
175.10198,65
202.05205,15
202.06687,23
219.07729,1000

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 219.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
72.02081,36
74.02492,683
74.03545,426
74.07009,10
74.40848,6
116.04974,30
118.04901,11
126.90453,17
131.03757,8
132.0456,712
132.0585,400
132.10694,7
132.23646,7
132.41934,6
144.04485,1000
144.05965,446
144.10811,18
144.27977,7
145.08203,7
145.87841,7
146.06167,21
146.08415,5
157.05506,40
157.06887,21
157.08672,7
158.06258,190
158.07633,80
158.10337,6
158.5842,6
159.1843,7
173.06805,37
175.08849,25
202.05416,68
202.08423,10
203.05146,13
219.07732,42

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 219.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
45.00309,8
67.19139,8
74.0257,407
74.04322,170
74.07002,22
74.1509,6
77.04223,223
77.05116,246
77.07282,6
90.03526,83
102.04847,108
103.05757,136
103.07965,18
104.05128,287
116.04731,283
116.07123,84
116.09001,7
118.02631,49
118.05274,8
131.03714,1000
131.07483,21
131.15973,10
131.2632,25
132.04535,760
132.06427,224
144.04402,728
144.06249,509
144.07919,51
144.25443,18
144.8907,15
157.06927,362
157.09978,16
158.06434,70
158.07697,123

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 258.0289114
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
96.96022,58
96.97162,26
138.97122,59
138.98569,27
168.98106,23
168.99631,11
198.99154,359
199.00712,183
240.0174,6
258.03142,1000

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 258.0289114
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
59.01446,31
59.02303,18
79.95713,17
79.96831,7
80.96585,18
80.97539,9
89.02321,9
96.96025,556
96.97168,243
100.04161,8
100.05383,5
138.9706,684
138.9834,326
168.98304,58
198.99141,1000
199.0073,489
199.99858,6
200.01141,5
222.00768,6
240.01759,22
240.0338,12
258.03085,217

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 258.0289114
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.99919,6
43.02809,6
55.0184,5
56.9971,8
59.01404,263
59.02291,104
71.01361,20
71.02361,9
79.95731,238
79.96858,106
80.9652,291
80.97555,122
96.96019,1000
96.97171,479
100.04249,8
138.97059,493
138.98327,212
164.98726,28
165.00184,16
198.99546,9

Name: CITRAMALIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFTRTWQBIOMVPK-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.03965,18
41.04746,9
43.01895,19
43.02663,7
44.99805,8
45.00629,5
57.03464,181
57.0443,89
59.01386,87
59.02271,39
85.02969,562
85.04028,271
87.00885,1000
87.01936,444
101.02432,66
101.0367,32
103.03999,102
103.05216,49
129.0192,178
129.03224,84
147.02988,549

Name: CITRAMALIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFTRTWQBIOMVPK-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.00311,24
41.01126,14
41.03949,159
41.04773,66
43.01884,175
43.02683,71
44.99763,17
45.00673,8
57.03472,538
57.0443,270
59.01418,219
59.02408,97
85.02957,577
85.04025,279
87.0089,1000
87.01933,472
101.02539,8
101.03644,6
103.04031,41
103.05227,20
129.01932,14
129.0322,7
147.02876,12

Name: CITRAMALIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFTRTWQBIOMVPK-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
39.03362,9
41.00326,894
41.01053,378
41.03987,129
43.01968,102
43.02686,76
44.99847,27
45.00666,14
57.03478,1000
57.04419,507
57.07544,9
59.01383,188
59.02283,80
61.00555,12
81.66911,10
81.67919,19
85.03047,61
85.03981,39
87.00739,49
87.0204,32
87.03433,6

Name: ALLOTHREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.01328,37
74.02483,1000
74.03464,522
74.17776,6
74.19562,7
74.21358,6
74.27946,7
74.61828,15
118.04983,207

Name: ALLOTHREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
46.07765,6
56.0145,168
56.09086,16
65.013,104
74.02472,1000
74.03397,402
74.28842,9
74.3184,26

Name: ALLOTHREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
43.13734,421
45.12713,1000
56.03271,373

Name: HISTIDINE
Precursor_mz: 154.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
42.00088,9
42.006,17
66.03409,44
66.04816,16
67.03141,69
68.99663,50
72.0094,122
74.02496,67
74.04008,31
80.03743,158
80.04898,72
80.22836,7
81.04595,42
81.06124,27
93.04715,325
93.19553,7
108.05593,133
108.07402,42
108.48311,9
109.04234,25
110.07367,137
110.11068,7
136.05088,149
136.07278,33
136.08818,9
137.03557,396
137.04863,211
137.08536,6
137.14424,6
137.25415,6
154.03084,29
154.06328,1000

Name: HISTIDINE
Precursor_mz: 154.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
40.02108,41
52.01823,36
66.03632,55
66.05334,9
67.02928,393
67.04194,133
72.01155,120
72.02076,211
72.03997,7
72.06791,6
72.10348,5
74.02489,55
80.03905,341
80.04877,191
80.05995,59
81.04481,200
81.05568,124
81.46051,10
93.04637,1000
93.05812,632
93.10498,19
93.33313,24
93.35663,7
108.22626,14
108.3493,11
109.06035,16
109.09202,9
110.07416,130
110.09246,48
137.03845,385
137.04986,191
137.0766,7
137.09804,7
137.59913,28

Name: HISTIDINE
Precursor_mz: 154.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
40.01877,959
40.02982,279
40.04658,28
61.00692,36
61.02987,21
67.03935,1000
67.06029,117
67.31665,84
80.03426,399
80.05415,123
80.0697,39
80.13812,66
81.07411,18
93.04564,386
93.05897,391
93.07144,36

Name: ADENOSINE 5'-DIPHOSPHORIBOSE
Precursor_mz: 558.0643977
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRNWOUGRCWSEMX-ZQSHOCFMSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
Formula: C15H23N5O14P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
158.92134,6
211.00629,7
346.0587,62
346.10517,8
558.06865,1000

Name: ADENOSINE 5'-DIPHOSPHORIBOSE
Precursor_mz: 558.0643977
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRNWOUGRCWSEMX-ZQSHOCFMSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
Formula: C15H23N5O14P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
78.95945,39
96.97016,81
96.98084,45
150.97853,5
158.92298,11
158.93895,11
192.9924,16
193.00729,10
211.00038,95
211.0194,53
230.94262,5
272.95265,8
290.96907,14
328.04427,14
346.056,758
346.07813,532
346.15194,16
346.51843,7
347.06052,31
408.01803,35
408.06057,5
426.05096,8
443.08063,8
498.04305,21
498.07141,12
540.08904,6
558.06911,1000

Name: ADENOSINE 5'-DIPHOSPHORIBOSE
Precursor_mz: 558.0643977
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRNWOUGRCWSEMX-ZQSHOCFMSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
Formula: C15H23N5O14P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
78.95864,1000
78.97014,455
79.01657,10
96.9693,421
96.98134,192
97.0209,11
134.04797,95
138.97872,39
138.99816,18
150.98222,78
158.92363,241
158.94016,90
158.96577,8
174.97988,10
176.93319,40
176.95979,9
192.99245,46
193.00606,28
211.00026,101
211.02038,39
212.92888,7
229.00481,5
230.94636,44
230.96171,32
248.08798,7
248.09947,10
272.95598,88
272.97545,54
290.96628,47
290.98598,22
328.04258,33
328.06328,19
329.06412,7
346.06111,213
408.01149,32
426.02427,24
426.06808,5
498.05051,7

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 174.0520298
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
58.04525,27
71.01853,24
71.02627,27
88.0398,980
88.05246,333
95.02265,17
112.05003,15
114.01809,108
114.04314,19
115.00489,138
115.02125,104
115.03625,10
130.06037,43
130.07906,20
132.02984,1000
132.04423,429
132.10029,8
132.16421,9
132.18818,7
132.26011,11
132.45201,6
138.02867,8
139.55984,11
156.0434,57
156.0527,46
156.40761,9
174.05516,237

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 174.0520298
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
41.022,39
41.99935,88
42.01497,15
58.04082,76
58.05094,94
59.01398,43
59.02958,9
60.00796,31
70.04374,20
71.01357,209
72.00788,48
72.02655,13
88.0408,1000
88.05198,728
88.10397,5
88.15286,9
88.18227,6
88.19859,17
88.29226,8
88.42392,13
114.01751,64
114.03196,64
114.05011,7
115.00335,53
115.03998,6
132.0305,198
132.05281,41
174.05289,36

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 174.0520298
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.02038,365
58.04107,1000
58.05481,289
58.06681,36
88.04023,515
88.05254,306
88.16759,30
88.59846,20

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
59.01388,5
74.02522,15
74.03561,7
84.04603,6
85.03099,14
100.03981,12
101.02331,6
102.05607,1000
102.06744,461
128.03518,468
128.04789,209
146.0455,315

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
31.77526,8
41.00353,18
41.03915,36
41.0482,14
42.03338,9
44.99766,38
45.00705,14
54.03384,17
54.04537,8
56.05011,35
56.06157,20
57.03447,11
59.01581,9
59.02572,6
70.02971,8
71.01388,18
71.02475,26
74.02535,60
74.03577,30
82.04094,7
84.04568,17
85.03022,26
100.04402,7
101.02629,6
102.05638,1000
102.06968,407
102.10884,9
102.12273,8
102.39692,5
128.03496,148
128.04836,61
146.0463,21

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
32.55503,136
41.01139,899
41.03552,37
41.04442,43
42.01521,135
42.02197,72
44.99686,386
45.01286,63
54.03968,323
54.05512,52
54.44718,238
54.8505,39
55.5217,62
58.00668,1000
58.02475,197
59.11246,68
61.29915,109
61.31276,24
70.11394,344
70.13391,98
74.02537,272
83.22871,91
85.0296,871
85.06031,52
89.76581,29
108.99067,159
117.56245,138
119.61352,90
124.16311,58

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
77.0364,9
77.41202,5
79.05491,166
79.06652,96
93.05168,36
94.02818,6
97.23082,8
105.03619,30
105.0544,9
106.05407,26
107.0507,1000
107.06283,517
107.11946,12
107.22682,8
107.25638,9
107.30312,5
108.06401,13
151.0414,434

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
42.00852,107
76.96941,59
77.03967,409
77.05035,189
79.05482,876
79.06706,403
79.08424,70
79.34095,38
93.0351,184
93.06845,13
105.03602,271
105.04892,144
105.07222,11
106.0445,361
106.05406,410
106.0827,9
107.05252,1000
107.09429,25
107.26713,13
107.33192,11
107.45368,15
107.68089,18
107.69225,30
108.17382,14
135.63492,5

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
51.02819,276
51.04557,26
65.03877,1000
65.05814,228
93.06509,31
117.52113,111

Name: SARCOSINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
34.05753,44
42.01504,344
42.03307,71
46.48433,44
49.13927,123
53.78489,53
59.9111,246
62.06315,44
79.37578,221
87.92478,1000
87.95737,88

Name: SARCOSINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
32.61697,248
36.58926,1000
57.74695,248
62.87788,408
64.71066,663

Name: SARCOSINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
34.56029,34
65.38903,54
70.12531,40
78.17799,75
81.12306,1000
81.15244,68
86.02943,267

Name: N-ACETYL-GLUCOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-RTRLPJTCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
38.49823,94
38.52084,7
57.23861,9
57.50182,24
58.04594,89
58.38267,14
59.0139,1000
59.02816,263
59.04037,87
59.05372,33
74.31868,7
75.08759,18
75.50372,12
83.22234,24
89.02347,412
89.04979,27
91.77286,18
98.2132,7
100.04303,307
100.05387,560
100.07923,13
100.10251,14
104.26889,107
113.00683,216
113.0364,57
113.04748,16
119.03561,421
119.0585,96
119.07443,21
142.07151,107
148.73374,7
149.01783,10
149.93979,80
164.74321,27

Name: N-ACETYL-GLUCOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-RTRLPJTCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
34.31576,23
34.54414,35
49.05911,12
59.01415,1000
59.0223,472
59.05247,13
59.0644,9
59.27557,28
59.81634,21
61.12245,12
71.01493,760
71.03053,386
71.05396,23
71.06201,13
77.67816,16
79.24011,57
96.82716,39
107.03708,114
112.9853,206
113.03515,336
113.07937,16
124.24424,236
136.2628,32
154.44107,26
178.09408,199
198.14386,123
218.95934,70

Name: N-ACETYL-GLUCOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-RTRLPJTCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
31.86932,74
48.06142,68
53.02695,688
57.22283,58
57.32803,173
58.24442,180
59.01559,679
59.02469,1000
59.0377,82
64.03623,154
71.7755,168
88.36826,113
98.02405,583
109.9797,24
140.71203,122
148.09871,97
159.42997,578
175.03733,150
176.24422,134
179.24637,24
192.07648,48
192.37038,34
197.3465,49

Name: MALONIC ACID
Precursor_mz: 103.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(=O)O
Formula: C3H4O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.00477,27
41.01906,6
59.01373,1000
59.02257,391
59.06191,8
59.10729,7
59.29946,5
103.00287,36

Name: MALONIC ACID
Precursor_mz: 103.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(=O)O
Formula: C3H4O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.00257,384
41.01069,172
41.03136,11
41.04215,5
59.01355,1000
59.0227,382
59.05566,16

Name: MALONIC ACID
Precursor_mz: 103.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(=O)O
Formula: C3H4O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.00308,1000
41.01126,261
43.12452,24

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
79.05594,187
79.06555,115
105.03299,52
107.04996,1000
107.07276,183
107.1122,79
107.29888,27
107.34969,6
107.39676,69
107.4181,24
107.51176,20
107.53994,20
107.63793,15
107.65695,21
136.03562,25
151.02508,174

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
43.45309,83
54.0809,66
77.03891,252
77.0574,44
79.07991,80
93.03136,51
107.05093,1000
107.0847,61

Name: DIHYDROOROTIC ACID
Precursor_mz: 157.0254807
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.99855,829
42.00621,520
42.04218,8
42.18431,7
70.02957,475
70.0398,289
71.02491,57
71.04868,9
96.00854,43
96.03159,10
97.00459,24
113.03556,1000
113.04813,572
113.09091,17
113.10636,11
113.27784,12
113.33958,5
113.53193,7
113.61341,7
114.01971,271
114.03055,120
114.05479,9
157.02491,83

Name: DIHYDROOROTIC ACID
Precursor_mz: 157.0254807
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.9981,1000
42.00665,582
42.02229,21
42.03464,27
42.04076,11
42.15266,14
42.21586,9
58.02809,43
60.13742,7
69.04034,15
69.04703,29
70.02943,466
70.03983,247
70.06023,15
71.02375,69
71.03683,28
96.00816,43
96.02466,12
113.03562,196
113.05009,105
113.06597,15
114.01807,56
114.60455,5

Name: DIHYDROOROTIC ACID
Precursor_mz: 157.0254807
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99777,1000
42.00738,367
42.03291,13
42.03992,6
42.25619,18
42.29718,6
52.03083,17
70.02937,115
70.04679,26
71.01479,19

Name: QUINIC ACID
Precursor_mz: 191.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O
Formula: C7H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
59.0154,37
59.03226,9
71.04802,21
85.03149,75
85.04255,52
87.0097,119
93.03397,41
93.04505,28
111.06098,10
129.01917,29
175.04679,6
191.05645,1000

Name: QUINIC ACID
Precursor_mz: 191.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O
Formula: C7H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
41.00342,142
41.01869,20
43.01817,207
43.02807,212
43.03717,23
44.99926,560
45.00623,385
58.00614,24
59.01399,504
59.02651,151
59.04003,14
67.02121,92
67.02913,144
69.03434,77
69.04474,60
71.01316,108
71.03043,40
73.02755,161
73.04771,41
81.05548,26
83.04985,74
83.06113,71
85.02935,899
85.03909,463
85.06341,19
85.0801,9
85.08717,6
87.01073,13
93.03626,231
93.05489,67
93.07261,7
99.36672,12
101.05762,63
109.03146,94
109.04497,129
111.04576,371
111.06519,72
127.05715,51
155.03311,68
155.07992,6
191.0572,1000

Name: QUINIC ACID
Precursor_mz: 191.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O
Formula: C7H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
41.00774,45
43.01952,914
43.02792,846
44.99772,1000
45.02241,42
45.03405,21
45.22936,25
45.47407,20
51.0479,30
53.03833,85
55.04362,25
59.01375,456
59.02154,422
59.05362,22
71.0275,358
73.04638,21
83.05073,336
85.03057,704
85.04191,573
85.07524,17
85.23015,70
93.03217,698
93.04799,355
93.09171,15
97.03067,399
97.04193,396
97.05594,62
108.28789,81
169.37118,102

Name: 2-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AFENDNXGAFYKQO-VKHMYHEASA-N
SMILES: CCC(C(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
57.03447,800
57.04453,909
57.05658,171
57.07042,46
57.2149,22
79.97978,40
98.19276,16
103.04206,1000

Name: 2-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AFENDNXGAFYKQO-VKHMYHEASA-N
SMILES: CCC(C(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
57.03651,1000
57.0523,117
103.03871,464

Name: 2-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AFENDNXGAFYKQO-VKHMYHEASA-N
SMILES: CCC(C(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.00386,1000
69.40564,220
87.83051,405
95.40273,208

Name: MESOXALIC ACID
Precursor_mz: 116.9829472
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XEEVLJKYYUVTRC-UHFFFAOYSA-N
SMILES: C(=O)(C(=O)O)C(=O)O
Formula: C3H2O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
44.99746,215
73.03129,1000
73.04194,877
73.05384,121
91.17709,65
93.64912,47
116.92691,985
116.95066,504

Name: MESOXALIC ACID
Precursor_mz: 116.9829472
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XEEVLJKYYUVTRC-UHFFFAOYSA-N
SMILES: C(=O)(C(=O)O)C(=O)O
Formula: C3H2O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
35.41793,349
45.46665,73
59.01359,659
60.99232,867
72.9623,543
72.9707,1000
75.88743,74
99.94685,604

Name: MESOXALIC ACID
Precursor_mz: 116.9829472
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XEEVLJKYYUVTRC-UHFFFAOYSA-N
SMILES: C(=O)(C(=O)O)C(=O)O
Formula: C3H2O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
76.09926,1000

Name: OPHTHALMIC ACID
Precursor_mz: 288.1201093
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
82.03177,19
107.01535,18
112.03846,60
124.07498,15
124.09776,7
125.10657,31
128.03327,71
128.0543,27
141.0875,11
145.05864,23
145.07776,24
146.05078,24
151.10384,34
159.07837,184
159.1215,7
167.04197,63
167.06656,16
169.09417,76
169.11841,13
185.08105,16
195.07667,309
195.09531,142
208.1051,45
213.08753,126
213.10818,52
226.11959,62
226.13713,42
270.11156,368
270.163,35
270.19752,5
270.51753,10
270.55191,8
271.11242,16
271.12902,16
271.63118,7
288.12443,1000

Name: OPHTHALMIC ACID
Precursor_mz: 288.1201093
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 88
42.00024,154
42.00611,242
42.04221,11
42.6006,30
58.0304,148
58.05932,7
74.02471,905
74.03761,513
74.07021,27
74.07919,9
82.04409,153
84.04797,9
86.03704,197
97.05529,52
98.06331,236
98.08583,50
99.05552,74
99.08645,7
100.05179,149
100.07477,82
100.43664,6
102.0535,440
102.06978,148
102.09595,10
102.37179,16
102.38937,26
102.692,15
108.07922,152
108.11812,9
112.04065,259
112.0606,36
115.08827,664
115.10341,237
115.13153,28
115.26784,12
125.07134,38
128.0343,623
128.04773,316
128.06999,26
128.22337,7
128.37288,22
139.09032,178
139.11725,36
141.06913,416
141.08199,369
141.10252,197
141.13303,17
145.05913,187
145.07782,97
146.04524,225
146.31371,18
146.54242,15
151.08392,732
151.10421,622
151.13532,26
151.15084,35
152.0708,67
159.07852,1000
159.08875,524
159.12736,48
159.20194,10
167.11519,10
169.09704,270
169.12187,92
169.16611,8
169.24295,15
169.72702,8
183.11103,217
183.13982,49
193.1184,38
193.1346,15
195.0767,848
195.10435,151
195.13304,16
195.51627,22
208.11118,212
208.14142,44
209.38702,12
212.10654,100
212.123,131
213.08143,41
226.11997,566
226.17051,29
227.14362,96
270.10976,294
270.13466,136
270.18621,22
288.11536,315

Name: OPHTHALMIC ACID
Precursor_mz: 288.1201093
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
40.0182,138
40.03214,42
41.99925,219
42.01292,50
54.03551,199
58.03037,220
58.04641,41
68.06595,145
68.07742,37
74.02535,444
74.03429,401
74.07021,15
82.02896,489
82.04395,180
84.04638,278
84.06785,57
84.09538,14
98.20288,57
110.04534,33
111.04224,26
112.03011,81
112.04108,88
113.07689,11
115.08951,1000
116.80261,17
122.07751,8
127.42188,19
128.03882,57
128.05029,135
136.0652,108
151.09069,130

Name: INOSINE 5'-TRIPHOSPHATE
Precursor_mz: 506.9724851
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAEJPQIATWHALX-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H15N4O14P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
158.92479,68
158.93992,33
176.93577,15
176.95174,6
238.89189,6
272.96041,6
408.99764,63
427.00452,9
427.02701,5
506.97734,1000

Name: INOSINE 5'-TRIPHOSPHATE
Precursor_mz: 506.9724851
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAEJPQIATWHALX-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H15N4O14P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
78.95839,68
78.96987,27
96.96958,7
135.0309,18
135.04523,10
158.92509,1000
158.9398,478
174.98033,14
174.99628,10
176.9358,232
176.95125,130
214.99641,17
215.01356,12
238.89394,71
254.9456,7
272.95722,100
272.97577,47
311.0147,8
329.03117,28
352.92255,10
370.93688,13
408.99895,657
410.00247,13
427.00917,141
428.00761,6
488.96424,57
506.97599,682

Name: INOSINE 5'-TRIPHOSPHATE
Precursor_mz: 506.9724851
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAEJPQIATWHALX-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H15N4O14P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
78.95865,511
78.97003,238
79.00578,6
96.96942,16
96.98065,10
135.0309,183
135.04496,98
158.92503,1000
158.93981,470
174.983,27
176.93652,82
176.95139,44
192.98878,5
215.00026,6
238.89278,50
254.94597,5
272.95971,89
311.04312,9
329.03205,36
347.03991,6
408.99836,46
409.02092,33
427.00309,22
427.0317,11

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
45.0295,34
56.41607,79
78.9606,463
79.62664,37
105.81786,34
108.89271,141
110.40282,107
118.21138,39
163.46934,187
176.97121,73
198.0557,111
214.03505,166
231.28377,84
272.95745,697
273.01504,30
311.05502,75
328.04902,332
328.08854,107
339.56656,54
346.08444,328
395.82613,54
408.00067,1000
408.04583,190
419.05192,572
419.07068,896
419.12692,49
426.03472,507
426.8888,29
436.72755,66
437.05852,317
437.1308,24
632.67838,118
633.99388,187

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
54.13737,11
78.96984,58
79.08414,27
108.05664,51
134.05257,141
134.07702,39
158.94314,38
219.01553,14
270.99171,60
328.04059,339
328.10087,13
362.01188,34
405.95664,8
408.00907,1000
408.0462,232
408.14467,16
408.32667,31
408.45308,20
416.35695,11
419.04636,173
426.01384,311
426.03928,290
437.05226,232
437.08731,117
437.12892,12
487.96695,98
505.99815,114
532.8129,91
549.85537,16
618.03144,51
668.12374,108
668.17367,21
686.13246,54
686.17797,25
687.13481,31
687.16144,47

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 93
62.96484,40
78.95896,157
78.9721,38
96.9671,152
96.98451,65
96.99782,9
112.98677,28
134.04608,141
134.06424,97
134.08104,7
158.92709,222
159.36874,9
159.7503,11
176.93245,36
176.9633,9
190.02822,30
191.01378,16
191.02793,25
205.21057,12
208.05232,30
208.07293,11
214.0094,49
214.02982,41
231.65386,16
257.14757,14
261.24718,8
270.97659,57
271.00891,13
271.57554,28
271.99948,9
272.95417,161
272.9812,65
288.00708,22
288.0418,7
321.06322,28
328.04395,315
328.07285,250
328.53397,14
335.39149,8
339.08222,347
346.06088,73
357.09748,92
368.94761,5
389.98816,27
401.04874,34
408.01237,1000
408.31081,11
408.35595,18
408.40392,16
408.5232,10
408.72329,5
408.84635,26
409.02919,20
409.05027,20
419.04379,631
419.06993,402
419.18389,7
419.38334,9
420.1307,5
421.22835,5
423.75692,16
426.02644,615
426.44196,8
427.04177,7
437.05269,37
437.07799,17
437.38502,5
437.68305,8
438.05392,9
438.49769,8
469.97043,60
469.99255,42
474.13102,21
487.9807,61
488.02476,39
504.15268,7
505.98983,17
510.08544,32
510.41603,6
533.07682,10
547.77129,7
613.03877,23
631.09221,20
632.55095,9
668.15854,29
686.14581,446
686.41467,14
686.53303,6
686.67871,13
686.70488,8
686.79526,6
687.16144,6
688.19765,7

Name: N-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJIHLJJYMXLCOY-UHFFFAOYSA-N
SMILES: CC(=O)NC(CO)C(=O)O
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
41.00327,266
41.01073,115
41.99957,32
42.01301,8
57.03394,56
58.04069,20
59.01344,41
59.02179,17
60.99334,43
61.0116,7
72.04567,593
72.05666,220
72.07543,20
72.09055,8
72.18351,10
74.02455,1000
74.03526,497
74.06931,17
74.08159,7
74.15406,5
84.04527,613
84.05692,388
84.09351,11
84.2523,5
84.28465,5
84.29997,10
84.30699,13
98.02499,370
98.03495,197
98.06166,10
98.11342,9
104.03422,232
104.0469,86
116.03598,518
116.04936,301
116.07494,18
116.3524,5
146.04541,287

Name: N-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJIHLJJYMXLCOY-UHFFFAOYSA-N
SMILES: CC(=O)NC(CO)C(=O)O
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
40.03004,17
41.00382,458
41.01168,216
41.99806,422
42.00691,146
42.03403,206
42.04358,119
42.27169,6
54.03513,61
56.01392,43
56.02783,17
57.03447,625
57.07513,8
58.02948,37
60.99291,31
68.01231,36
68.11478,7
70.03236,21
72.04476,212
72.05723,64
72.07413,7
72.20674,6
74.02476,1000
74.0348,623
74.08224,9
74.16354,11
74.22201,14
74.29477,5
84.04679,366
84.05566,259
84.06751,74
84.08059,11
84.55286,8
98.02589,561
98.07748,9
98.34409,7
98.89813,5
104.03641,48
104.04878,52
116.03398,20

Name: N-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JJIHLJJYMXLCOY-UHFFFAOYSA-N
SMILES: CC(=O)NC(CO)C(=O)O
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
40.01827,220
40.02819,114
40.04103,33
41.00227,942
41.0156,251
41.02666,37
41.0343,13
41.9968,309
42.02202,11
42.04455,169
42.06258,28
57.03411,1000
57.04987,124
57.12696,29
74.02533,559
74.0404,130
74.05594,20
74.07029,11
84.04629,220

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
32.78419,5
78.9593,417
78.97087,173
79.67561,51
79.68805,21
96.97,1000
96.98089,603
97.03905,6
97.09394,59
97.14519,15
115.01063,66
138.98211,80
139.57262,5
229.00862,168

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
68.79052,7
78.95902,372
78.97023,245
78.98358,27
96.96892,1000
96.98272,328
97.79333,12
138.98212,42
138.9944,54
153.13112,12

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
68.99386,20
71.02773,21
78.9586,1000
78.97038,344
79.00518,7
79.11519,8
79.13374,9
79.86798,6
96.96928,136
96.98843,27
97.01851,8
99.92427,65
178.26614,25

Name: 2'-DEOXYCYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 386.015991
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FTDHDKPUHBLBTL-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N3O10P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
38.91862,5
78.95799,85
78.98524,6
158.92541,69
158.94329,38
256.95856,27
256.99608,6
274.99585,15
368.00171,47
368.03396,35
386.0196,1000

Name: 2'-DEOXYCYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 386.015991
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FTDHDKPUHBLBTL-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N3O10P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
78.91126,20
78.95884,1000
78.96994,616
78.99111,33
96.96822,84
96.9849,35
158.9261,507
159.00895,27
159.04839,6
159.10975,6
176.93611,76
176.96128,17
176.99745,55
177.02478,11
214.95132,9
227.37918,13
232.96461,34
232.99415,11
245.03388,25
256.96212,249
256.9903,86
257.01279,9
263.0592,11
274.97883,80
275.01161,27
275.38017,10
306.04641,27
306.07756,20
343.01475,43
343.05235,15
366.22307,13
368.00286,283
368.02395,226
368.6878,6
369.04544,5
369.10162,5
386.01298,327

Name: 2'-DEOXYCYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 386.015991
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FTDHDKPUHBLBTL-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N3O10P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99715,7
58.40967,12
62.96296,18
67.03202,10
78.95903,1000
78.97001,597
79.019,10
80.23782,12
80.25034,6
96.97443,13
96.98411,34
158.92572,175
158.94025,122
158.97828,5
214.95141,14
238.95716,25
256.95757,17

Name: URIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.9949212
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H14N2O12P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.95869,24
78.96991,12
111.02076,39
158.92551,60
272.95513,10
272.97387,5
290.96759,9
290.98479,6
305.01917,44
384.98156,31
385.00488,18
402.99642,1000

Name: URIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.9949212
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H14N2O12P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
41.99873,5
78.95859,649
78.96974,341
79.00541,10
96.96996,73
96.98048,51
111.01932,670
111.03189,306
111.07434,9
112.03668,7
158.92663,1000
174.97971,21
174.99481,11
176.93492,24
176.95017,16
192.9913,60
211.00157,18
254.94568,6
262.01666,11
272.95793,275
290.96594,108
290.98715,55
305.0178,261
323.03026,83
359.98824,16
384.98514,344
402.99537,616

Name: URIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.9949212
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H14N2O12P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.99793,12
42.0061,8
78.95848,1000
78.96968,468
96.96888,55
96.9809,27
111.01875,107
111.03221,54
158.92402,326
158.9394,167
174.97925,5
176.93348,8
210.99988,9
211.01522,6
272.95796,22

Name: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 489.9935549
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O12P3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
112.98502,7
128.26735,6
158.92617,106
158.94099,41
176.91914,15
176.93314,22
182.79934,8
238.89294,6
256.96973,6
292.08859,6
354.9327,7
369.90765,6
375.66766,10
392.01392,39
392.03533,30
410.02259,7
489.99643,1000

Name: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 489.9935549
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O12P3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 53
48.50323,6
68.63511,15
75.99091,28
78.96082,55
78.96976,45
78.98223,9
96.96913,31
118.0308,15
129.35536,10
158.92552,1000
158.93968,583
158.97145,24
159.07498,8
159.18897,8
159.33396,5
159.40826,7
159.87808,10
176.93714,117
176.96519,26
177.03438,7
214.01664,39
214.04255,8
230.96745,23
238.89696,78
238.93139,17
256.96535,35
256.98514,25
274.97976,17
294.06016,13
303.23643,10
303.9811,7
314.0783,8
328.91468,12
330.05559,6
336.92475,19
336.96654,6
341.94133,7
354.93524,14
367.9351,15
374.00345,36
392.0186,478
392.3201,6
392.41344,5
392.44718,8
392.73645,10
393.01876,9
410.03078,180
410.06372,90
410.11399,6
410.88134,6
471.98753,116
472.39334,5
489.99783,719

Name: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 489.9935549
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O12P3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
78.95993,648
79.00686,7
96.96867,23
96.98262,12
134.04665,21
134.06059,21
158.92534,1000
158.94024,474
159.00502,7
176.93607,79
214.01973,12
220.88097,11
220.90268,9
228.97065,9
238.89197,65
238.94843,20
238.97361,11
256.96305,114
256.97969,91
274.97119,24
275.00038,8
294.04374,5
312.04699,17
312.07461,7
323.95994,8
392.02103,56
410.03769,28

Name: STACHYOSE
Precursor_mz: 665.2145824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
Formula: C24H42O21
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
179.05361,20
179.0728,9
383.11629,17
383.14659,10
443.14199,8
485.15488,5
665.21859,1000

Name: STACHYOSE
Precursor_mz: 665.2145824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
Formula: C24H42O21
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
89.02367,6
101.0266,11
101.03658,9
113.02238,10
119.03616,12
161.04671,20
179.05596,72
179.07115,32
323.10062,14
341.11085,83
383.12272,120
413.1271,10
425.13511,6
443.14211,48
443.16627,26
467.1648,5
485.15595,48
503.16936,20
665.21787,1000

Name: STACHYOSE
Precursor_mz: 665.2145824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
Formula: C24H42O21
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 84
43.0191,13
45.00613,9
59.01417,129
71.01458,122
71.02423,64
73.0311,19
73.03984,23
83.02908,18
85.05519,7
87.00791,117
87.02053,41
87.04277,11
87.71054,6
89.02427,616
89.03658,304
99.04652,6
101.02499,227
101.03721,118
107.03776,6
113.02452,150
113.0446,50
113.05897,6
119.03562,301
119.0487,147
125.02455,90
125.03596,53
131.03582,14
139.04364,9
141.01738,37
141.03789,30
143.03558,153
149.04479,70
159.02933,27
161.04507,229
161.05855,93
167.03926,8
167.05284,13
179.05748,588
179.22783,6
179.4838,6
180.0589,8
203.0568,31
221.06906,123
221.09936,22
221.12441,5
233.0618,13
233.08559,7
235.08604,13
235.1101,8
245.06574,25
251.10831,11
263.07504,33
263.3306,5
281.08649,16
281.11886,7
282.20364,6
287.06978,12
287.10509,7
311.09841,8
321.08814,8
321.10702,15
323.12107,26
341.10633,64
341.12568,30
383.12175,1000
383.21856,13
383.36379,7
383.52043,7
383.66214,5
383.99698,6
384.03782,7
384.12143,23
384.15365,14
384.3239,10
407.11298,6
407.14134,5
411.1268,7
425.12692,46
425.16792,14
443.13149,15
485.1527,79
485.18981,28
503.15742,13
665.21535,20

Name: 3-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAVREABSGIHHMO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C=O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
92.02821,8
92.03877,6
93.03415,48
93.04748,17
121.02935,1000

Name: 3-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAVREABSGIHHMO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C=O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
65.03995,169
75.02617,10
91.01841,21
92.02773,612
92.0388,476
92.06204,25
92.07747,14
92.52937,10
93.03505,941
93.04595,410
93.08518,19
93.09561,6
93.13877,7
93.16559,7
93.19242,6
93.33694,5
93.44756,7
94.05321,11
120.02132,98
120.03753,37
121.02992,1000

Name: 3-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAVREABSGIHHMO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C=O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.00224,395
41.01664,123
41.0333,13
43.02816,395
43.0464,20
48.96911,80
63.02528,201
63.03516,239
65.03866,1000
65.05311,254
65.06413,48
75.02558,249
92.04155,227
93.03363,710
93.04826,254
93.23271,64
93.25282,21
93.67276,116
93.69626,10
94.0531,47

Name: TYRAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
106.04264,691
106.05424,369
106.21182,8
106.41933,15
106.44445,5
136.0763,1000

Name: TYRAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.09586,18
61.66972,13
81.96855,13
82.98579,12
106.04255,1000
106.05343,519
106.07215,64
106.09689,12
106.48741,16
106.50176,16
107.04842,280
107.06598,159
136.07684,271

Name: TYRAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
34.47673,242
38.38914,402
84.12513,1000
116.88144,794

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
47.03578,8
47.83998,5
93.03425,1000
93.04682,651
93.0971,12
93.25617,7
93.35352,14
94.05966,5
137.02331,158

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
30.63761,11
65.04112,52
65.04961,71
93.034,1000
93.04594,479
93.08469,12
93.13205,7

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
39.02299,780
39.03582,230
65.04089,568
65.05882,83
93.03852,1000
93.07171,86
93.09181,47
104.25795,108
127.64161,36
127.66125,72

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 45
43.01748,21
44.99706,27
45.0109,5
51.02438,54
55.02144,18
55.02822,25
57.0349,623
57.04441,261
57.07569,10
59.01393,297
59.02354,112
59.05031,14
67.03212,9
68.9999,18
71.01421,297
71.02464,245
75.01035,106
83.0228,8
85.0291,395
85.0413,219
89.02364,174
89.03492,48
97.03103,16
97.56339,5
99.00941,1000
99.25576,5
99.27005,8
99.29478,11
99.42237,7
101.02444,43
101.04358,12
111.0068,23
111.02448,6
117.02061,11
129.01904,489
129.03297,255
129.25852,8
129.72692,11
131.03247,13
141.01646,25
159.02919,29
159.89116,7
162.02031,18
162.04243,5
177.03846,18

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 50
39.81487,26
43.02818,100
51.02322,126
57.03479,653
57.04455,388
57.06268,19
57.07574,5
57.09677,11
57.11253,5
57.17822,10
57.39994,6
59.01459,577
59.05643,12
59.29168,5
71.01363,1000
71.02604,385
71.05985,11
71.25079,9
71.34136,12
71.62576,6
71.71168,9
75.01767,71
75.03042,8
78.95773,65
78.97915,15
80.9634,30
84.04222,6
84.54643,9
85.02967,215
85.05903,6
89.02716,127
89.04952,34
89.46579,68
89.47626,83
89.50078,6
95.01415,51
95.0476,7
99.00921,258
99.02059,223
100.0261,32
101.04353,15
111.00688,62
120.94055,44
120.96653,12
129.01829,80
133.04977,67
153.25574,8
159.8909,27
162.02517,26
171.85676,10

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.00241,709
41.01311,395
41.03105,30
41.07456,27
43.01926,518
43.02628,262
43.05556,14
53.00052,78
55.03088,82
59.01391,1000
59.02534,393
71.0137,362
71.0335,54
71.05693,9
73.00936,12
76.97034,182
79.97631,43
82.5704,11
83.6128,27
91.53594,18
92.032,36
99.93576,75
112.15166,26
152.02779,9
159.89646,21

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
112.98695,18
112.99933,13
116.04693,31
116.06424,23
160.03957,1000
160.05515,487
160.10462,14
160.24718,13
160.25883,8
160.27798,7
160.66169,14
161.04874,8
161.06207,8
188.54828,15
204.02883,248

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
33.487,6
41.00275,31
91.01726,10
116.05233,216
116.06392,226
116.09275,6
116.56086,7
117.0321,14
131.04048,7
132.04776,40
132.06029,19
133.02903,12
133.04102,16
160.04236,1000
160.10642,15
160.26017,6

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
41.00328,477
41.01082,199
53.00109,127
53.02836,5
60.98505,90
63.02251,66
63.03909,25
65.00344,110
65.01368,81
66.35104,20
66.36803,7
69.02058,13
82.46073,18
90.04926,41
91.02058,247
91.04127,77
91.18039,11
91.26794,43
91.28391,16
92.0654,8
104.06651,208
116.05008,1000
116.06192,410
116.10139,16
116.12011,9
116.23248,46
116.24424,28
118.25327,105
131.03768,625
131.0548,198
131.66148,20
131.97741,31
132.04498,183
132.06471,82
132.56446,9
159.03131,289
159.05314,64
159.07054,10
159.0967,6
160.09326,7

Name: CORTISOL
Precursor_mz: 361.2020481
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
125.06146,6
282.12698,7
297.15123,21
315.16176,14
331.1937,1000
332.19616,13

Name: CORTISOL
Precursor_mz: 361.2020481
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
125.06098,133
125.07465,68
189.09147,90
189.10771,43
282.1279,126
287.16574,5
297.15218,449
298.15481,8
301.18368,8
313.18191,26
315.16205,176
331.19434,1000
332.19589,11
343.19267,14

Name: CORTISOL
Precursor_mz: 361.2020481
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 71
41.00328,8
43.01875,12
43.02673,5
44.99697,7
55.01797,6
57.03395,8
59.01363,11
59.02286,5
69.03402,6
73.03042,8
79.0565,7
79.06538,6
95.0496,41
95.06167,19
97.06571,97
97.07753,47
107.05146,128
109.06618,22
109.07796,13
110.03642,7
111.04421,6
119.049,5
120.05876,6
121.06644,37
123.04407,21
123.08125,150
123.09411,71
125.06093,855
125.07454,407
126.06543,6
133.06479,18
133.07911,7
135.04661,17
135.08167,109
135.09632,46
137.06058,13
137.07512,6
143.04808,8
145.06552,21
145.08177,9
147.08204,18
156.05639,9
157.06555,7
159.045,35
159.06127,14
160.05294,7
161.06187,46
161.09438,32
161.11237,15
163.07599,16
172.04967,12
173.06033,26
173.09593,8
174.07023,73
175.07623,17
175.11198,7
189.09342,126
211.11163,10
241.12132,5
253.15932,6
267.14183,14
269.15716,23
279.14027,49
281.11464,7
282.12823,1000
283.13034,22
295.13497,19
297.15164,258
313.17967,17
313.20361,9
315.16273,9

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
83.0505,40
83.0608,26
101.0607,1000
101.07266,489
127.03999,33
127.05363,14
145.05224,248

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.00332,89
41.01043,49
55.45702,6
59.01437,111
83.0502,140
83.06108,70
85.02704,11
101.06069,1000
101.0726,498
102.06636,9
127.03811,13
145.04958,13

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.0033,1000
41.01055,456
41.02946,21
41.03645,19
41.04758,16
41.11218,10
42.94798,10
59.0156,78
59.0241,134
60.02686,87
82.29606,10
83.07958,5
83.92126,26
101.06079,16

Name: MALEIC ACID
Precursor_mz: 115.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
71.01384,1000
71.02438,466
71.06682,10
71.07722,5
71.16221,10
71.37157,5
71.45275,8
115.00503,78

Name: MALEIC ACID
Precursor_mz: 115.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
71.01408,1000
71.02458,584
71.04213,25
71.07131,9
71.30886,11

Name: 3-HYDROXYBENZYL ALCOHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKVJCVWFVRATSG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CO
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
41.00388,34
43.01839,75
43.02699,30
67.01966,11
67.05417,24
77.03858,80
77.04922,64
80.02639,19
81.03966,17
93.03429,533
93.04456,232
93.08436,7
93.31917,6
93.36617,5
95.05001,176
95.06064,83
95.09327,6
105.033,102
105.04683,40
108.0198,25
108.04135,9
121.02853,60
121.0457,16
123.04463,1000

Name: 3-HYDROXYBENZYL ALCOHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKVJCVWFVRATSG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CO
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
39.02476,39
39.03756,12
41.01397,46
43.01672,57
53.04735,23
62.04362,8
65.03904,157
67.02036,7
67.02862,18
67.06846,24
75.021,22
77.03965,178
77.05855,31
81.03298,24
81.47152,6
93.03406,1000
93.04502,497
93.07189,24
93.0843,18
93.12493,8
93.28905,5
93.62154,6
95.04669,57
106.04297,46
108.04496,7
108.15618,6
121.05733,7
123.04441,121

Name: 3-HYDROXYBENZYL ALCOHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OKVJCVWFVRATSG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CO
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.00266,239
41.02666,14
49.00758,131
51.29608,54
65.03887,1000
65.04781,420
65.08212,11
65.27094,21
73.01431,173
73.04297,10
75.02671,68
77.04174,43
93.03393,805
93.04741,669
93.07167,30
93.08759,31
93.10109,13
106.04806,97
106.05666,177
121.03821,90
122.13411,43

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
58.02967,79
58.03948,40
116.12383,9
144.04499,126
144.0602,50
145.05289,113
145.0668,61
151.05679,6
216.08972,1000
216.10588,510
216.18517,13
216.26538,7
216.29543,6
216.32063,5
217.09191,25
217.1172,5
231.11603,915

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
58.03012,198
58.03818,119
118.04136,26
144.04784,1000
144.10832,30
144.1251,13
144.13933,7
144.32809,6
144.33815,5
144.41731,6
144.65149,8
145.05297,398
145.06815,202
146.05908,5
146.07159,11
216.09214,663
216.16344,17
216.18146,7
216.29075,7
216.32314,7
216.3643,8
216.38007,6
216.44891,12
217.10104,25
217.19883,6
231.11888,22

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
58.02994,78
58.03932,50
116.05069,19
144.04468,1000
144.0598,498
144.08789,47
144.10773,29
144.12084,12
144.15888,6
144.18773,9
144.22943,9
144.28788,6
144.3631,6
144.63873,6
144.86035,5
145.0542,23
145.06636,24

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
104.21222,8
104.22247,13
144.04542,1000
144.05973,494
144.12214,9
145.04867,20
188.03551,53

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.00406,19
65.99768,14
102.03683,7
102.04853,15
115.04437,11
115.0541,5
144.02167,9
144.04593,1000
144.05943,550
144.12334,9
144.25244,6

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
39.01445,20
40.01817,64
40.02773,43
40.03876,5
41.00337,77
41.00965,46
65.99963,693
66.00897,469
66.04827,32
68.02846,122
102.04704,181
115.04062,142
115.06272,25
115.10022,15
116.04947,440
116.06174,194
116.18373,9
116.24367,25
116.32979,15
143.03437,20
144.04582,1000
144.05991,536
144.10847,12
144.15771,17
144.35887,5
144.3714,14
144.43404,11
144.4591,11
144.48416,7
144.59279,7

Name: MANDELIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
SMILES: C1=CC=C(C=C1)C(C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
30.78787,62
107.05184,1000
107.07281,214
107.09035,35
107.11587,21
107.16623,14
107.27779,19
151.04178,539

Name: MANDELIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
SMILES: C1=CC=C(C=C1)C(C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
107.04764,1000
107.06552,382

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.04988,1000
92.06301,406
92.10171,13
136.04171,143

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
44.06471,20
54.69498,34
92.05267,1000
92.06202,926
92.08861,52

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
50.02695,9
59.01482,84
59.0324,26
69.03407,145
69.05009,47
87.04569,1000
87.05711,613
87.09602,9
87.10723,8
113.02406,11
131.03302,413

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
69.0363,1000
69.05585,185
69.07895,30
87.05461,531
87.0831,71
87.35246,40

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
54.03098,1000

Name: BETA-ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
59.01383,148
88.03937,1000

Name: BETA-ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
72.55915,1000
79.68178,473

Name: BETA-ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
39.98186,1000
40.00374,55

Name: TRYPTAMINE
Precursor_mz: 159.0927724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
129.05765,75
129.07659,26
130.06668,22
159.09281,1000

Name: TRYPTAMINE
Precursor_mz: 159.0927724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
129.05639,1000
152.14259,18
159.09208,679

Name: TRYPTAMINE
Precursor_mz: 159.0927724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
59.01386,1000
59.03171,187
63.29247,86

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
42.00694,17
58.03096,303
58.05837,13
58.27387,5
70.02962,169
70.03898,65
72.02064,32
77.03916,11
91.05554,234
91.06723,134
91.09101,9
92.13159,5
103.05531,42
103.06892,32
115.02407,10
147.04583,204
147.0571,86
162.10878,12
164.07423,1000
164.15571,14
164.22616,8
164.39122,6
164.4587,6
206.08612,466

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
41.99859,103
42.00594,78
42.01503,8
58.02919,769
58.03921,345
58.07744,8
70.02978,162
70.04082,119
72.00869,156
72.01891,81
91.05638,1000
91.11602,11
91.17336,5
91.18716,14
91.43597,8
91.45258,7
103.05522,412
103.06848,213
103.09461,12
103.12439,5
103.30542,6
115.02997,23
115.04001,23
147.04559,521
147.0602,389
147.10797,11
147.12796,5
147.23713,7
147.30461,6
147.35973,8
162.08882,32
164.07221,574
164.08499,371
164.13743,11
165.71879,11
206.08576,21

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.99821,873
42.00604,523
42.20212,25
42.21115,7
58.02961,1000
58.03859,541
58.08274,23
58.19137,9
58.33461,9
59.29425,20
72.00717,275
72.02065,137
77.05124,80
91.0583,120
91.06732,169
91.08075,21
103.05552,330
103.09008,10
103.11018,6
103.65677,11
147.04344,35

Name: CIS-CAFFEIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
79.05567,6
134.03619,25
134.04926,15
135.0443,1000
135.058,505
135.11995,19
136.04579,7
179.03599,305

Name: CIS-CAFFEIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
79.05406,36
79.06788,19
89.03922,21
106.04247,6
107.05047,39
107.06147,28
109.02919,12
117.03377,15
117.04618,13
134.03647,146
134.04987,62
135.04434,1000
135.05821,496
135.11943,17
179.03289,10

Name: CIS-CAFFEIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 52
39.03258,31
45.00105,23
49.00801,65
51.02283,113
51.04004,22
62.01667,75
65.04629,40
67.01779,38
79.05729,159
79.06787,108
79.30931,17
81.03431,219
81.0494,90
89.04006,800
89.05162,578
89.08832,11
89.10178,8
89.13378,11
89.33277,16
89.45924,7
93.03491,82
93.05764,19
105.03245,62
105.06785,5
106.06039,33
107.05059,156
107.06863,54
108.02111,97
109.0299,20
109.04078,23
109.18961,10
109.2223,20
109.34581,5
117.03283,170
117.04861,73
117.21911,18
132.02058,71
132.03191,50
133.02849,121
133.04862,29
133.20139,10
134.03675,1000
134.05195,636
134.14475,12
134.22928,15
134.42664,9
134.50646,8
134.62817,7
135.04479,662
135.0698,128
135.10438,18
135.14886,12

Name: 2,3-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GLDQAMYCGOIJDV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
53.03871,26
91.01803,6
108.02079,97
108.03645,33
109.03081,1000
109.08391,16
109.15036,7
110.04534,7
153.02108,624

Name: 2,3-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GLDQAMYCGOIJDV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
53.03943,93
53.04933,37
65.04212,5
81.03519,100
81.04647,52
91.02013,113
108.02216,334
108.03456,158
109.02933,1000
109.04263,478
109.08451,22
109.28461,5
153.01742,34

Name: 2,3-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GLDQAMYCGOIJDV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
41.00236,128
41.01113,69
41.03673,5
53.03944,134
53.04921,49
53.06636,6
63.02335,48
63.04187,10
65.00401,179
65.01423,120
65.02478,26
65.03947,50
65.04972,72
79.0285,34
80.02652,49
80.0454,8
82.03787,5
91.02103,180
91.0313,111
92.113,11
108.0226,1000
108.07553,14
108.1904,14
108.36782,8
108.49424,9
108.5051,10
109.02922,91
109.04884,20
109.59377,10
134.6531,9
135.91012,9

Name: PHENYLETHANOLAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
31.0414,12
53.02639,49
58.03063,71
58.04859,22
61.6735,10
74.30969,16
77.03903,1000
77.04976,292
93.04487,88
106.38703,6
108.01832,56
111.50097,26
111.66983,8
118.96448,12
120.23708,23
129.68734,8

Name: PHENYLETHANOLAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
33.03128,14
33.61704,19
33.62309,71
56.49805,22
68.66944,48
68.72124,84
68.93457,35
74.45955,22
77.03978,1000
77.04867,421
88.07167,80
108.04221,201
112.7299,49
118.07602,29
131.53009,56

Name: PHENYLETHANOLAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
38.89701,529
40.47316,269
85.26045,1000

Name: 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID
Precursor_mz: 149.027824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONFOSYPQQXJWGS-UHFFFAOYSA-N
SMILES: CSCCC(C(=O)O)O
Formula: C5H10O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
46.99618,1000
47.00518,493
47.03325,11
47.09146,6
47.27218,6
47.32716,10
57.03688,40
57.04432,48
101.02289,43
101.03976,9
149.02922,172

Name: 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID
Precursor_mz: 149.027824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONFOSYPQQXJWGS-UHFFFAOYSA-N
SMILES: CSCCC(C(=O)O)O
Formula: C5H10O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
43.03053,37
46.99623,1000
47.00486,526
47.02007,25
47.05501,6
47.08839,7
93.45517,8
99.00702,23
101.02313,40

Name: 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID
Precursor_mz: 149.027824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONFOSYPQQXJWGS-UHFFFAOYSA-N
SMILES: CSCCC(C(=O)O)O
Formula: C5H10O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
46.99629,1000
47.02879,87
47.43958,7
47.50674,11

Name: INDOLE-3-ETHANOL
Precursor_mz: 160.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
43.01884,22
43.02657,9
116.05075,68
116.06369,34
128.05067,28
128.06366,13
129.059,11
130.06628,330
130.0801,165
142.06605,104
142.0807,52
158.0618,14
158.077,8
160.07684,1000

Name: INDOLE-3-ETHANOL
Precursor_mz: 160.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
40.01907,8
43.0186,146
43.02704,77
116.05073,458
116.06396,241
128.0507,540
128.06344,267
129.0584,57
129.07174,31
130.06623,1000
130.0802,493
140.05111,34
140.06394,16
142.06614,781
142.08065,375
158.06158,76
158.07705,47
160.07724,392

Name: INDOLE-3-ETHANOL
Precursor_mz: 160.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
40.01892,78
40.0254,35
41.00342,52
41.01643,8
43.01877,230
43.02676,83
50.00448,26
68.62895,7
77.05448,10
86.39681,5
89.03675,22
116.05139,1000
116.10866,10
117.06555,33
127.04221,10
128.05218,111
128.06572,118
128.19211,7
128.24692,5
129.07468,16
130.06608,121
130.0814,49
140.05137,106
140.06298,58
141.05859,7
142.06829,115
142.08338,118
142.10059,20
142.82295,8
142.89172,23

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 165.0240412
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
90.00933,7
117.02068,15
119.03627,30
119.0594,7
132.06071,5
150.00068,550
150.01387,242
150.082,6
165.02576,1000

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 165.0240412
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
57.97459,5
64.01673,7
92.03538,7
108.99215,10
117.02112,62
117.03413,21
118.02784,7
119.03497,51
119.04896,25
122.98642,9
123.00411,5
150.00024,1000
150.01635,389
150.08072,12
150.1273,5
165.0249,81

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 165.0240412
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 60
40.01693,28
57.97692,281
57.98477,110
57.99579,18
58.06906,7
58.11225,6
64.00672,328
64.01683,306
64.0359,26
64.04766,10
65.01374,276
65.02593,79
65.03904,8
66.00996,197
66.02096,83
66.0374,9
66.52594,20
67.02982,52
69.97775,41
69.99762,11
70.98349,29
79.01675,55
81.97652,355
81.9875,260
82.0253,7
90.01076,476
90.02268,249
90.05984,10
90.23072,10
91.01887,253
91.03024,172
91.05296,11
92.03872,6
95.97747,26
95.9977,9
97.24449,12
105.02348,29
105.04721,6
106.02933,53
108.98454,58
108.99974,27
109.24845,7
116.99422,6
117.02076,1000
117.03315,441
117.07678,25
117.09949,10
117.14462,6
117.19352,12
117.2274,24
117.25383,5
118.04527,9
119.03537,74
119.05555,21
122.99038,212
123.02519,6
123.27068,12
148.99289,54
149.02201,6
150.00176,335

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
43.00168,5
127.36629,5
129.05889,128
129.07066,73
130.06724,65
130.08732,17
131.96376,6
173.10787,1000

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
42.01498,102
129.05677,1000
129.08215,243
129.10205,23
129.55663,47
172.29878,16
173.10595,909

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
39.37724,530
42.21569,85
116.05235,575
116.06357,1000
116.07856,184

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
89.03938,8
89.05162,6
117.0341,90
117.04792,41
134.03719,1000
134.05035,501
135.04386,5
149.06197,97
178.02698,116
178.04327,53
193.05125,234

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
85.94224,6
89.03969,121
89.05075,51
106.04294,34
106.0549,17
117.03356,113
117.04732,60
133.02921,29
133.04699,12
134.03702,1000
134.05001,450
135.04035,6
178.02674,33
178.05148,8

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
39.0241,65
39.0322,44
40.02618,32
40.04089,10
43.00084,24
45.99352,60
49.00804,105
49.01763,58
63.02516,17
63.03336,20
65.00277,11
77.05751,16
89.03962,1000
89.05016,523
89.10542,5
89.15101,10
89.17665,9
89.22676,5
89.35127,7
89.46956,7
89.74302,13
89.97396,7
91.01819,55
91.03742,10
106.0429,29
108.02168,17
108.28418,6
117.05413,7
132.02095,179
132.03696,80
133.03106,322
134.03852,76
134.0607,48
134.24993,9

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
89.03938,8
89.05162,6
117.0341,90
117.04792,41
134.03719,1000
134.05035,501
135.04386,5
149.06197,97
178.02698,116
178.04327,53
193.05125,234

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
85.94224,6
89.03969,121
89.05075,51
106.04294,34
106.0549,17
117.03356,113
117.04732,60
133.02921,29
133.04699,12
134.03702,1000
134.05001,450
135.04035,6
178.02674,33
178.05148,8

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
39.0241,65
39.0322,44
40.02618,32
40.04089,10
43.00084,24
45.99352,60
49.00804,105
49.01763,58
63.02516,17
63.03336,20
65.00277,11
77.05751,16
89.03962,1000
89.05016,523
89.10542,5
89.15101,10
89.17665,9
89.22676,5
89.35127,7
89.46956,7
89.74302,13
89.97396,7
91.01819,55
91.03742,10
106.0429,29
108.02168,17
108.28418,6
117.05413,7
132.02095,179
132.03696,80
133.03106,322
134.03852,76
134.0607,48
134.24993,9

Name: TRYPTOPHANAMIDE
Precursor_mz: 202.0985861
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.99695,9
73.0407,161
73.05119,129
73.52663,6
129.05874,124
129.07687,48
129.09813,10
130.06665,254
130.07931,245
130.11091,7
202.10189,1000

Name: TRYPTOPHANAMIDE
Precursor_mz: 202.0985861
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
71.02478,129
71.21195,13
73.04214,1000
73.05012,579
73.06252,135
73.09515,11
74.21932,87
129.06302,364
129.0707,228
129.10603,24
130.06759,581
130.07911,591
130.1233,20

Name: TRYPTOPHANAMIDE
Precursor_mz: 202.0985861
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
116.05225,503
116.0636,1000

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
74.02472,10
464.30626,1000

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
74.02486,39
74.03503,21
464.30622,1000

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
69.03432,8
72.04558,8
74.02479,1000
74.03503,472
95.05029,13
262.18287,7
382.2775,11
384.29208,7
398.27045,5
400.28867,35
402.30472,90
420.31286,8
464.30612,254

Name: CATECHOL
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
30.47017,12
32.51067,117
32.52157,75
32.52951,16
33.60665,35
41.83931,8
42.99883,185
60.97243,33
60.98624,30
61.37234,10
66.836,7
71.03009,18
76.96948,252
76.98722,35
76.99927,9
78.98176,29
90.99568,21
91.01786,15
94.96172,40
94.98185,15
95.42949,12
108.02397,87
108.05263,6
108.80891,17
108.99293,12
109.03049,1000

Name: CATECHOL
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
43.00949,147
53.04342,102
53.06053,10
53.23051,62
58.99187,17
59.97009,145
60.98353,139
65.00225,64
65.02399,20
68.18314,18
76.96937,1000
77.00037,32
77.02061,41
77.17027,41
90.9874,30
91.01784,297
103.92069,7
108.02353,589
108.03431,319
108.05985,12
108.29478,8
108.60836,16
109.03067,188

Name: CATECHOL
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
34.21365,10
41.3686,24
55.73641,30
59.99182,36
70.1891,44
75.95995,25
76.96859,1000
76.9805,532
92.28505,10
107.36446,85

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
31.92005,24
51.39466,27
52.75255,52
54.53935,193
58.936,43
62.53485,76
77.11538,86
80.9948,72
82.93715,443
144.90199,24
151.03793,1000

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
30.74713,105
37.2013,168
48.40867,98
51.36431,168
58.46223,1000
58.47913,136
59.29938,58
69.34462,65
70.92194,395
77.71277,509
96.39278,91
135.45663,72
135.47685,39
138.28828,95
147.21186,45

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
42.27665,27
57.97498,208
58.00364,554
58.0112,432
58.97096,1000
58.98669,411
58.99737,93
59.08549,77
78.96342,137
125.7054,66

Name: 10-HYDROXYDECANOIC ACID
Precursor_mz: 187.1339685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCCO
Formula: C10H20O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
141.12899,26
141.14523,20
169.13863,7
187.13543,1000

Name: 10-HYDROXYDECANOIC ACID
Precursor_mz: 187.1339685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCCO
Formula: C10H20O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
83.89576,20
141.12521,413
141.14173,85
141.16836,10
169.12272,275
169.16572,6
187.13519,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
74.02392,17
74.03508,14
448.31065,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
74.0247,43
74.03499,35
328.9888,6
329.00767,9
448.31064,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
69.04986,10
74.02509,1000
74.03504,501
74.08167,22
74.25578,7
74.46834,5
74.54044,5
75.02769,15
84.04574,33
84.05924,19
290.22422,14
384.28459,48
384.30365,34
384.32943,9
386.3062,106
404.31754,23
404.36266,5
448.31026,137

Name: 3,4-DIHYDROXYBENZOATE
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
65.00443,12
81.04887,5
108.02362,77
109.02916,1000
109.04262,491
109.08401,36
109.09547,14
109.10961,7
109.39365,6
110.05223,6
153.01916,223

Name: 3,4-DIHYDROXYBENZOATE
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
53.03849,83
53.04963,32
65.00437,31
65.03845,25
80.03753,9
81.03372,123
81.04805,61
81.05849,7
91.01917,49
108.02202,388
108.03357,215
108.05696,15
108.07748,6
109.02944,1000
109.04139,616
109.08392,31
109.09844,13
109.1142,14
109.13203,7
153.02246,9

Name: 3,4-DIHYDROXYBENZOATE
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.00892,67
53.05068,65
53.20774,15
55.02782,48
63.02292,122
63.0414,13
65.00377,174
65.01738,59
81.03496,38
91.01839,241
91.0331,62
91.05114,31
108.02103,1000
108.03512,332
108.05623,35
108.11772,9
108.30572,12
109.04835,15

Name: 3,4-DIHYDROXYPHENYLACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
60.99411,78
61.00629,16
82.97455,181
121.02852,351
121.05407,87
121.07191,12
121.17658,6
122.96705,599
122.98512,242
123.01587,32
123.04981,127
123.06644,33
123.09682,14
167.03533,1000

Name: 3,4-DIHYDROXYPHENYLACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
57.00462,664
59.98426,1000
59.99724,556
61.00546,368
121.0259,469

Name: 3,4-DIHYDROXYPHENYLACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
43.03479,29
43.05303,10
49.00804,382
59.98429,1000
59.99727,388
60.0081,25
92.02579,805
92.04166,395
92.06507,23
92.07846,23
120.0393,99
121.03021,172
121.04263,252

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
55.01899,42
55.02824,22
73.0297,1000
73.03974,524
117.02025,19

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
55.01901,1000
55.0282,540
60.99241,5
73.02956,674
73.03986,337
99.92654,18
99.93911,16

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
39.99472,84
40.00192,30
41.00305,10
45.3815,13
55.0191,1000
55.02808,556
55.05848,13
63.06919,5
83.93086,16
99.92523,28
99.94594,8

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
91.01791,87
91.02973,51
107.05075,35
108.04463,1000
108.05793,471
108.0966,18
152.03509,277

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
60.31254,9
65.02135,28
90.04883,80
91.01844,48
91.48236,19
107.03632,797
107.04872,404
107.09507,10
107.332,45
108.04372,1000
108.05833,604
108.49017,26
152.03594,155

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.0142,369
65.00221,631
81.06464,60
91.0205,1000
91.03331,497
91.07331,30
107.03744,481
128.29366,102

Name: 3-(4-HYDROXYPHENYL)PYRUVIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
35.70551,92
38.04763,79
38.77343,165
43.58825,495
62.0084,46
84.18868,33
85.00251,427
85.01387,68
90.9722,1000
90.98494,749
93.61872,106
116.09355,484
127.47255,206
145.87813,238
149.52048,171
149.7396,66
164.94752,545
164.96157,833
166.63962,385
166.65302,218
173.0235,57
179.00888,684

Name: 3-(4-HYDROXYPHENYL)PYRUVIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
36.36889,50
36.46116,121
46.66696,136
57.03368,1000
57.05451,114
66.53643,43
80.15992,108
84.99091,534
85.02682,666
105.8677,115
112.30579,87
130.99248,724
135.0481,408
138.38842,164
147.34663,86
148.17035,101
155.92131,51
161.9586,181

Name: 3-(4-HYDROXYPHENYL)PYRUVIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
55.72886,107
73.25574,366
77.03914,161
79.95471,481
84.98803,1000
85.01012,154
85.3212,108
92.02341,325
109.39713,526
120.37078,118
127.29601,89
132.03648,75
135.016,118
138.42915,77
156.75992,118
163.04271,680
166.89986,291

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 202.1098194
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
43.0002,302
43.00765,552
51.42113,21
58.85014,41
66.27449,348
83.69221,119
94.59317,47
97.9113,671
97.93096,233
107.9289,418
109.6628,30
140.50176,76
157.99459,1000
158.06366,34
159.01316,145
180.30462,439
180.33653,82
202.0368,471
202.10709,946

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 202.1098194
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
36.0956,101
42.99933,1000
43.01151,223
43.02282,44
44.07775,53
63.26826,49
107.99329,218
114.01011,155
115.04397,494
115.06261,271
126.01424,235
127.08458,45
130.0141,945
130.03223,466
130.88117,22
133.25735,66
133.26938,93
139.32691,248
149.96519,129
152.49937,22
164.60035,49
173.41362,22
175.75073,54
178.25656,22
182.20333,62
195.21953,120
196.08962,89
201.13385,35

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 202.1098194
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
31.92428,151
35.48596,122
38.97325,1000
38.98816,137
41.99951,75
42.99948,651
43.95865,92
54.52674,135
72.70993,165
83.8417,142
108.82016,82
108.83103,105
122.04283,82
159.77655,75

Name: LIPOAMIDE
Precursor_mz: 204.0522301
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
32.97987,9
58.03029,6
63.94462,139
63.95394,65
64.95269,44
158.0644,1000
158.0782,497
159.0682,7
170.06372,34
170.07994,14
204.05231,7

Name: LIPOAMIDE
Precursor_mz: 204.0522301
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
32.97997,115
32.98735,52
41.99813,97
42.00624,52
56.98042,30
56.98997,12
58.03008,212
58.03891,96
63.94471,988
63.9539,450
64.95268,121
64.96281,63
70.02971,6
72.04596,6
73.01189,48
73.0219,22
83.05097,6
86.01994,43
86.0298,19
87.02744,36
87.04056,21
99.02705,63
99.03875,33
124.07694,34
124.09062,14
127.0578,10
140.05468,16
141.038,28
141.05173,12
158.06423,1000
158.07823,494
159.06712,12
170.06631,11

Name: LIPOAMIDE
Precursor_mz: 204.0522301
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
32.98069,22
32.98725,16
41.00328,24
41.01098,13
41.9983,258
42.00623,138
56.97946,16
57.98822,11
58.02965,248
58.03922,120
63.94465,1000
63.95392,449
64.95278,50
64.96233,24
68.99576,6
72.0032,14
73.01153,77
73.02216,41
81.03384,10
83.05051,6
85.01123,10
86.02102,26
87.02729,29
87.03892,15
97.01128,7
99.02745,25
99.04109,16

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 403.2126127
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
59.01303,1000
59.0235,417
59.05271,22
59.07154,8
59.13031,6
59.24125,7
101.02254,7
159.95658,20
255.07063,10
271.03031,21
327.19908,10
331.18955,98
331.21772,46
343.18781,34
343.2234,8
344.18972,8
373.19707,26
373.21728,24
385.20118,6
385.22165,5
403.01988,14
403.20688,50

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 403.2126127
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
59.0134,1000
59.0233,545
59.06297,8
59.30681,6
59.36838,5
83.01469,17
83.02547,11
101.02174,27
245.15244,13
282.12015,9
297.14224,40
297.16993,25
315.1549,9
315.17811,9
329.1884,8
331.19239,122
331.36094,10
332.20134,9
332.91255,6
343.19089,18
343.21255,15

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 403.2126127
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
58.99533,19
59.01356,1000
59.02317,698
59.06219,11
59.20506,6
59.21852,5
59.23724,6
109.09114,12
125.06628,70
134.9908,9
135.07561,10
137.07772,7
149.05981,20
159.04177,38
174.06585,13
176.08179,24
189.10272,25
219.12239,10
257.15057,17
257.18385,7
282.12405,146
292.99323,24
293.00983,25
297.14987,107
297.16457,111
297.18859,25
297.45251,11
313.17388,11
313.27611,8

Name: INDOLEACETIC ACID
Precursor_mz: 174.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
107.9668,5
128.06123,174
128.10107,7
130.06544,1000
130.07982,547
130.10778,23
130.12446,12
130.13862,10
130.37196,9
174.05396,71

Name: INDOLEACETIC ACID
Precursor_mz: 174.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
84.03054,50
128.05139,1000
128.06591,509
128.09294,35
128.52621,79
128.90121,30
130.06776,993
130.09107,274
130.12115,16
130.40331,29
130.41732,79
172.05684,86

Name: METHYL VANILLATE
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
51.02356,11
51.03251,6
107.01298,58
107.026,24
151.00397,138
166.0269,1000
166.04234,485
181.05172,198

Name: METHYL VANILLATE
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
51.02347,74
51.03248,29
79.01824,63
79.02889,27
107.01314,1000
107.02574,514
108.01723,6
122.03846,10
122.04932,9
123.0082,12
123.02308,6
151.00285,832
151.01777,419
166.02667,647
166.04243,315

Name: METHYL VANILLATE
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
51.02351,1000
51.0326,515
79.0183,182
79.0287,84
107.0132,267
107.02565,143

Name: FUMARIC ACID
Precursor_mz: 115.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
32.68452,7
68.99582,264
69.00718,63
71.01324,1000
71.02405,367
71.05752,13
71.1006,12
71.29708,14
71.41449,7

Name: FUMARIC ACID
Precursor_mz: 115.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
44.99952,585
45.00601,945
69.00939,1000
69.19717,78

Name: ETHYLMALONIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKFXDFUAPNAMPJ-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
69.03595,14
87.04527,1000
87.05695,449
131.0349,7

Name: ETHYLMALONIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKFXDFUAPNAMPJ-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.00306,12
41.01156,11
54.0108,120
54.02028,60
69.03457,740
69.04459,413
69.08995,5
71.02444,6
85.03054,8
87.04498,1000
87.05666,427
88.04551,5

Name: ETHYLMALONIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKFXDFUAPNAMPJ-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.00317,413
41.01105,189
41.09832,10
52.16116,5
54.01156,884
54.01994,592
54.03766,24
54.05017,12
54.07838,6
54.09045,10
54.15251,9
54.52652,9
67.02016,7
69.00643,22
69.03416,1000
69.04462,479
69.22018,6
69.3719,9
69.73588,6

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
91.02183,7
92.02588,35
92.03808,19
93.03278,10
120.02368,18
120.03468,17
121.02819,1000

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.0025,31
41.01132,25
51.02247,5
65.00392,19
65.01252,26
65.03801,51
65.05024,10
67.03112,18
91.01872,113
92.02557,1000
92.03816,437
92.0765,28
92.09096,11
92.12471,5
92.13449,7
93.03229,165
93.04631,85
95.01281,21
95.03081,5
120.02125,259
120.03474,155
121.03047,883

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.00263,105
41.01196,44
49.00689,17
53.0149,20
65.00143,57
65.02086,12
65.03788,61
67.01759,22
67.03019,14
91.02371,18
92.0257,1000
92.03783,494
92.08778,6
92.18453,6
92.20081,5
92.23458,8
93.037,14
93.04401,17
93.23853,5

Name: 3-(2-HYDROXYPHENYL)PROPANOIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CJBDUOMQLFKVQC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CCC(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
106.04299,99
106.05576,46
119.05133,11
121.06596,1000
121.07829,532
121.13814,9
121.17271,6
121.19661,8
121.22871,8
121.29891,6
121.37931,6
121.39077,8
122.06556,23
122.08473,28
147.04665,124
165.05627,323

Name: 3-(2-HYDROXYPHENYL)PROPANOIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CJBDUOMQLFKVQC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CCC(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.00281,22
41.00987,19
65.04932,28
77.03945,36
93.03452,9
106.04166,699
106.05456,369
106.09627,13
119.05127,65
119.07401,18
119.10522,8
120.67212,6
121.06718,1000
121.1348,9
121.20705,6
147.04736,21

Name: 3-(2-HYDROXYPHENYL)PROPANOIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CJBDUOMQLFKVQC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CCC(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
65.04019,58
93.28937,25
106.04385,1000
106.05469,620
106.11442,13
107.0436,80

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
128.05054,1000
128.06293,447
129.05439,7
172.04183,269

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
39.38378,14
50.00287,12
70.97154,7
90.53451,14
102.03414,186
102.05178,81
102.22036,17
102.56848,5
128.05177,1000
128.09621,22
128.12378,7
128.43562,14
129.07837,26
130.06706,63
133.82347,12
145.04829,22
145.06922,11
164.79277,13
170.12537,16

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
39.71158,74
50.00464,633
50.02252,114
50.03459,37
79.17661,192
98.14406,35
101.06396,78
102.03592,1000
102.06933,74
132.34814,161
148.90267,173
161.47211,57

Name: SEROTONIN
Precursor_mz: 175.087687
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
59.01292,24
59.02629,10
68.99485,17
71.05188,9
71.05977,20
73.02807,37
112.98671,89
112.99805,80
116.04952,6
116.06377,10
131.01253,29
131.0362,18
144.0624,20
145.05307,33
145.08092,5
175.08891,1000

Name: SEROTONIN
Precursor_mz: 175.087687
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
43.86645,55
55.29404,6
61.53878,12
68.93452,6
68.99583,742
69.02409,20
69.33615,29
79.10568,24
80.98115,168
87.04439,76
87.26144,20
87.31329,8
94.37696,11
103.0391,161
103.07964,14
112.98615,96
118.06476,125
118.11312,6
120.48154,146
131.04108,259
131.0807,13
131.73734,18
145.05271,252
145.06835,77
146.05589,347
146.08164,67
151.96347,10
175.08795,1000

Name: SEROTONIN
Precursor_mz: 175.087687
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.00567,294
41.02993,24
42.99847,687
43.00979,271
47.327,43
54.51141,301
56.28295,137
68.99669,1000
69.01254,201
69.02688,51
69.26094,24
72.99147,239
81.19591,113
83.14942,110
131.06015,224
144.04981,191
144.0624,494
144.0916,40
164.70743,91
173.01123,31

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
56.01425,160
56.03029,27
77.03988,498
77.04989,270
77.11235,6
77.41807,8
78.04284,13
120.04309,11
132.04388,50
132.06103,23
134.06079,1000
134.07454,454
134.13407,12
134.17352,9
134.26783,10
134.28609,9
134.3465,7
134.50363,9
135.15328,8
135.2103,6
178.0518,885

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
56.02153,28
77.03969,1000
77.04924,371
77.07001,43
77.09712,6
77.22226,8
77.26808,7
77.33835,6
77.61365,9
78.04497,15
85.00372,39
132.04853,17
132.06041,27
133.04906,55
134.066,72

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
77.0391,1000
77.07266,59

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
56.01425,160
56.03029,27
77.03988,498
77.04989,270
77.11235,6
77.41807,8
78.04284,13
120.04309,11
132.04388,50
132.06103,23
134.06079,1000
134.07454,454
134.13407,12
134.17352,9
134.26783,10
134.28609,9
134.3465,7
134.50363,9
135.15328,8
135.2103,6
178.0518,885

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
56.02153,28
77.03969,1000
77.04924,371
77.07001,43
77.09712,6
77.22226,8
77.26808,7
77.33835,6
77.61365,9
78.04497,15
85.00372,39
132.04853,17
132.06041,27
133.04906,55
134.066,72

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
77.0391,1000
77.07266,59

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 523.8861279
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.0091,59
72.01878,27
126.9047,204
126.91763,91
506.86211,149
523.88942,1000

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 523.8861279
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
72.00895,162
72.01906,64
126.90471,1000
126.91759,484
322.95759,22
379.95477,16
395.97423,7
396.98408,7
506.86169,208
523.88846,158

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 523.8861279
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
72.00898,51
72.01898,26
126.90471,1000
126.91751,446
322.95758,7

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
73.0299,735
73.03968,401
73.07242,8
74.00161,19
102.05639,1000

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
73.02894,1000
73.05696,235

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
56.06171,1000

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
33.07929,5
42.00855,102
48.50822,12
55.04896,6
59.01442,1000
59.02447,376
59.0469,14
59.12327,14
59.3051,7
71.01273,27
72.77211,36
83.01662,59
83.02601,90
83.03872,18
84.99041,148
85.00126,139
87.12533,31
89.02477,371
89.0361,166
89.18739,10
101.04714,24
113.02655,158
113.03651,190
113.06964,6
119.0321,155
119.0505,42
119.07078,17
121.95425,16
123.05867,40
138.17611,13
157.55759,23
162.03852,56
162.0515,116
162.0869,8
178.88012,27
178.9117,7
179.05587,17

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
43.0188,97
57.05218,8
59.01424,1000
59.02234,439
59.05598,13
59.24891,9
71.01326,137
75.13287,27
84.99125,158
85.02329,12
112.23254,15

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.0015,738
44.99911,1000
45.01375,226
55.84595,61
57.02506,142
59.01329,505
59.02978,126
59.98541,295
84.99057,439
90.21756,20
91.28016,41
118.58968,28
120.06255,69
143.68778,460
163.363,130
169.65462,61

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
46.9961,1000
47.00484,458
100.04053,35
100.0514,17
148.04343,63

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
46.99604,1000
47.00478,470
80.93593,5
133.05687,5

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
46.99593,1000
47.00498,490
47.01953,26
58.81356,12
58.99556,35
59.01094,8
79.96717,13

Name: XANTHINE
Precursor_mz: 151.0261494
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
Formula: C5H4N4O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99842,86
42.01279,22
65.99901,6
108.01942,201
108.03242,113
151.0272,1000

Name: XANTHINE
Precursor_mz: 151.0261494
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
Formula: C5H4N4O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.99887,297
42.02173,13
42.60057,11
54.13471,9
80.02528,161
108.0204,1000
108.03304,436
108.08906,9
108.16134,9
108.28138,6
108.41808,8
151.02651,157

Name: XANTHINE
Precursor_mz: 151.0261494
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
Formula: C5H4N4O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99898,1000
42.00617,753
42.02158,40
42.04218,11
42.1098,41
65.99833,889
66.00911,538
66.02858,20
66.8159,16
80.02939,78
80.03867,125
108.01683,106
122.4961,10

Name: 2-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.985624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)OP(=O)(O)O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
78.95898,1000
78.97019,469
96.9696,370
96.98132,194
166.9752,34
184.9851,174

Name: 2-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.985624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)OP(=O)(O)O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.95895,1000
78.97012,495
96.96961,336
96.98128,178
136.96528,7

Name: 2-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.985624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)OP(=O)(O)O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
62.96296,9
78.959,1000
78.97008,499
96.96772,35
96.98264,16

Name: THYMIDINE
Precursor_mz: 241.0829956
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.9979,47
42.0059,23
125.03522,1000
125.04879,499
125.09372,20
126.03917,11
127.05159,13
241.07808,11

Name: THYMIDINE
Precursor_mz: 241.0829956
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.99818,408
42.00675,220
42.02256,13
42.08499,6
97.06328,16
113.02194,5
125.02056,5
125.03545,1000
125.04884,516
125.09486,19
126.04219,29

Name: THYMIDINE
Precursor_mz: 241.0829956
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99818,1000
42.00651,505
42.03316,14
42.03993,5
42.06921,7
59.01353,106
59.02479,29
125.03542,133
125.04674,67

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 296.0822844
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
107.03842,7
134.04726,1000
134.06122,531
135.05064,7

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 296.0822844
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
107.03635,21
107.04815,10
134.04718,1000
134.06114,514
135.05137,8

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 296.0822844
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
65.01523,12
65.02435,10
68.0255,6
80.02551,7
92.02557,69
92.0365,38
107.03613,299
107.04848,153
134.0487,1000
135.05198,5

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
107.03854,26
107.05086,25
108.04565,1000
108.0575,494
108.09972,18
152.03468,172

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
81.03464,14
81.04594,15
107.03727,240
107.051,107
108.04544,1000
108.05758,539
108.09875,19
108.11079,7

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.00115,74
41.01196,134
41.02086,8
50.13334,10
63.02232,67
65.00295,121
65.02147,21
78.05209,22
80.05111,28
91.02289,58
92.03846,28
106.05021,14
107.03946,1000
107.22726,7
107.31737,16
107.36045,17
108.0441,279
108.05749,123
108.14545,6
108.43614,23
108.55918,25
146.07984,12

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 103.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
39.71188,71
51.35636,633
58.05143,136
60.19035,207
74.02584,970
77.5832,318
78.24917,615
78.2673,500
83.61591,205
99.85579,59
103.05132,1000

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 103.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
44.86877,33
57.03447,1000
71.0726,534
77.07278,45
89.68676,180
101.1273,20

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 103.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
57.6152,1000
70.48098,194
94.70641,273
101.81349,874
101.82743,171

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 171.0063986
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
78.95891,1000
78.97019,480
96.96958,44
96.98138,17
152.9945,8
171.0057,235

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 171.0063986
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
68.99531,5
78.95896,1000
78.97012,489
96.96978,36
96.98081,25

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 171.0063986
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
62.9655,11
62.9753,11
78.95889,1000
78.97014,486

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
95.04625,45
97.0651,1000
97.07824,485
97.19089,14
97.25037,9
97.28121,9
97.34979,6
97.36349,13
97.37393,13
97.48351,18
97.57277,7
97.63457,8
98.08146,52
115.07948,352
115.09958,70
115.11716,9
115.65066,7
141.05351,328
141.06719,132
141.09133,11
159.06728,680

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.00543,139
41.0115,194
69.0348,36
95.04988,501
95.06654,181
95.2661,15
96.10629,73
97.06631,1000
97.0762,611
97.12018,11
97.12757,5
97.63457,49
98.29151,45
115.07662,312
115.08802,197
115.11764,10
115.3228,16

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
93.53403,1000

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
36.43648,64
40.16613,150
49.73533,23
50.01458,39
51.2664,40
53.76209,41
53.88677,46
87.67073,23
104.02048,482
114.98424,196
116.94906,455
116.98644,33
117.48309,751
117.50854,43
117.52455,55
119.47272,39
123.41324,33
130.06805,629
130.07921,1000
130.12682,39
131.39047,23
141.0716,228
154.32007,97
158.06366,140
165.9721,212
166.00336,62
166.1825,75
167.89819,140
171.88866,40
175.10649,59
180.55301,17

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
37.16524,42
42.33652,178
42.82292,31
51.40833,165
68.65194,42
81.14918,26
85.02931,314
85.04853,141
104.60217,83
113.33194,230
139.11327,1000
142.03038,371
142.05894,78
186.35478,130

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
30.0371,114
36.27694,570
42.99924,1000
43.0091,390
43.02327,59
43.72382,49
56.53325,241
62.01378,48
71.40268,33
74.17166,93
101.25648,57
116.25465,71
119.15221,130
174.32412,79
180.67286,55
194.04665,336

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
137.02473,1000
137.0389,641
137.08021,16
137.09977,7
137.20136,6
137.25017,6
137.26822,6
137.50699,23
137.60588,6
138.94089,18
139.03894,132
139.06319,24
183.02842,118

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
60.99247,36
69.034,10
81.03392,27
93.03525,34
108.0207,35
109.02749,20
116.94917,24
136.01904,28
136.03212,19
137.02442,1000
137.03867,415
137.08276,19
137.25835,6
137.48635,11
137.5052,6
137.78405,10

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
49.00928,42
53.05086,123
61.07335,13
65.04153,67
65.04945,126
81.03645,321
81.04609,301
87.73309,38
91.03441,235
91.05565,6
92.02558,259
92.05514,16
108.02464,340
108.04856,81
109.04502,151
109.08667,7
136.03133,399
136.57928,16
136.69708,86
137.02496,1000
137.0403,579
137.063,60
137.07927,13
160.1177,17

Name: 2,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
53.03994,15
81.0352,8
108.02111,338
108.03348,149
109.02928,1000
109.04244,510
109.08401,32
109.09643,10
109.18277,5
109.20087,8
109.2185,7
110.03957,5
110.04868,6
153.01944,386

Name: 2,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
53.03977,82
53.04907,43
81.03511,22
108.02211,1000
108.035,503
108.08889,8
108.13129,6
108.26966,7
109.02926,260
109.04214,129
109.17826,6

Name: 2,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00332,25
70.68821,14
108.02142,1000
108.03483,504
108.07578,18
108.10699,10
108.2379,7
108.27688,6
108.32389,13
108.43604,6

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
56.99537,44
57.00482,39
60.9926,22
83.05036,89
85.0423,25
87.00851,11
100.56195,16
101.06091,1000
101.0728,425
101.11338,16
127.04009,98
127.05689,81
127.07275,6
144.96175,6
145.04879,255

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
49.54219,225
57.0048,720
60.05125,120
101.07415,1000

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
55.04367,500
59.85898,1000
59.87032,537

Name: ITACONIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES: C=C(CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.03964,283
41.04784,142
85.0297,1000
85.04047,449
129.01965,51

Name: ITACONIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES: C=C(CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.0395,1000
41.04776,492
85.02945,647
85.0408,335
85.22925,8

Name: ITACONIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES: C=C(CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.03891,1000
41.04965,180
41.05891,30
43.01674,228
46.01187,326
56.0226,235
56.0486,16
76.29995,85
101.75423,117
106.74667,17
114.30722,16

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
53.04027,76
81.03705,52
81.04602,49
108.02164,1000
108.03503,478
108.0761,14
108.08675,7
108.2643,6
108.28411,7
109.03069,748

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
53.04097,36
53.05619,5
81.03529,43
81.05546,12
108.02225,1000
108.03467,736
108.0756,15
108.09977,9
108.19308,9
108.30776,14
108.65443,22
109.02978,44

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
41.02335,1000
84.9139,339

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
93.03454,1000
93.0482,628
93.1268,6
93.16571,20
93.23262,6
93.26376,7
137.02572,288

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
65.06188,11
93.03444,1000
93.04517,435
93.07834,51

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
79.95815,680
95.95028,1000
95.97373,149
120.94478,131

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
128.05029,1000
128.06369,447
128.12365,23
128.13614,10
172.03844,18

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
128.05108,1000
128.06539,410
128.11058,23
128.13648,8
128.20363,5
129.05163,15

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
128.05219,1000

Name: DETHIOBIOTIN
Precursor_mz: 213.1244664
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.9976,160
42.00635,50
94.0665,11
96.08261,9
169.13398,93
169.14839,60
170.119,109
213.12716,1000

Name: DETHIOBIOTIN
Precursor_mz: 213.1244664
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.99817,1000
42.00643,545
42.02312,33
42.04025,7
42.07133,7
42.11196,6
42.20217,7
42.36939,11
96.08206,38
96.09337,47
98.0959,45
128.10287,18
169.13077,85
169.16554,6
170.11771,251
170.13514,88
170.16136,7
211.1016,23
213.1222,217

Name: DETHIOBIOTIN
Precursor_mz: 213.1244664
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.99824,1000
42.00642,617
42.04648,6
52.01828,147
52.04571,15
52.05574,11
59.02407,80
71.01255,81
71.04469,7
96.08292,105
96.1051,15

Name: 2-OXOADIPATE
Precursor_mz: 159.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FGSBNBBHOZHUBO-UHFFFAOYSA-N
SMILES: C(CC(=O)C(=O)O)CC(=O)O
Formula: C6H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
43.01907,34
43.02793,14
59.01404,1000
59.02294,447
69.03447,9
71.014,13
71.05031,6
87.00837,15
87.01992,7
87.04524,97
87.05712,41
97.03134,24
115.04021,237
115.05243,104
159.03192,74

Name: 2-OXOADIPATE
Precursor_mz: 159.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FGSBNBBHOZHUBO-UHFFFAOYSA-N
SMILES: C(CC(=O)C(=O)O)CC(=O)O
Formula: C6H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.00328,54
41.01038,27
43.01879,107
43.02714,58
55.02824,7
59.01429,1000
59.02408,433
69.03597,16
71.01526,15
77.86194,6
87.00954,11
87.04523,50
87.06042,16
97.02928,19
97.04061,7
115.04009,15
115.0521,11

Name: 2-OXOADIPATE
Precursor_mz: 159.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FGSBNBBHOZHUBO-UHFFFAOYSA-N
SMILES: C(CC(=O)C(=O)O)CC(=O)O
Formula: C6H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.00365,1000
41.01065,709
41.02758,38
41.32655,12
43.01833,697
43.02775,428
43.05321,6
43.24039,38
43.30897,19
45.6848,7
59.01358,454
59.02313,226
59.04124,14
69.03392,16
69.30696,10
69.34488,8
115.08132,9
128.55028,77

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.9985,8
58.03005,165
58.03858,83
130.06668,22
130.07904,23
131.03894,32
131.05199,29
144.04266,14
146.05976,9
146.0768,9
158.06122,285
158.07651,156
217.0975,1000

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
41.99732,104
42.00656,34
42.01954,9
58.02987,1000
58.03853,543
58.1782,5
58.40369,6
58.41963,6
59.07248,7
116.05596,8
117.02017,28
130.06936,40
130.09107,15
131.03641,99
131.06863,27
131.08462,6
132.04618,25
132.06007,14
144.04437,43
144.06453,26
145.0533,11
145.07755,6
145.25344,12
146.05941,51
146.0759,23
157.05139,109
157.06839,52
157.08711,8
158.06152,843
158.07638,504
158.12835,18
217.09716,251

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
41.00319,32
41.99766,555
42.00668,274
42.03834,8
42.11225,32
42.12773,5
42.16383,15
42.21574,9
42.28803,7
58.0299,1000
58.03918,643
58.06952,18
58.08279,7
58.09412,13
58.11722,16
58.13842,13
58.29986,8
58.4515,14
59.17372,12
59.31548,6
77.03936,24
117.05405,27
119.05086,44
119.07416,18
130.07464,27
131.04156,157
131.06036,60
131.07596,7
132.04437,33
144.04623,100
156.04709,54
156.06015,34
157.05371,290
157.07,225
157.10355,14
157.24759,13
157.26938,8

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
44.99839,64
72.99309,135
73.00247,83
73.99727,31
75.008,17
119.04863,347
119.06132,175
134.03865,30
134.05309,16
135.04469,591
135.05842,347
135.10041,9
163.03983,1000
163.12181,8
163.664,6
164.10917,8
181.02198,22
181.04923,679

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
35.01198,73
35.02474,34
44.99707,111
72.99197,209
73.00224,155
73.12974,7
73.99996,287
74.03594,8
93.03153,95
93.04525,38
106.45459,7
107.04984,84
117.03259,92
117.05644,16
117.07148,5
119.05088,635
119.06135,599
119.1069,14
119.83619,15
133.02892,31
134.03572,394
134.05081,143
134.07622,17
134.31587,18
134.6392,7
135.04452,1000
135.06229,439
135.10472,16
135.49188,6
136.38686,10
163.04117,369
181.04847,53

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
44.99646,683
45.00736,299
45.02132,75
45.03302,27
72.99531,604
73.00227,506
73.02873,27
73.54936,103
93.03182,959
93.05341,274
104.02231,77
107.04785,766
107.07115,177
117.03423,524
117.04515,776
117.33483,27
132.02373,306
133.02717,381
134.0371,1000
134.06396,168
134.1058,106
135.04286,239

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
81.03428,71
81.04464,30
83.05007,807
83.0615,390
101.06096,1000
101.07258,459
127.04158,130
145.05083,396

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
39.02317,10
41.012,6
53.03941,89
53.04871,38
54.01111,39
54.0197,27
55.01795,5
81.03497,783
81.04644,401
81.09242,6
83.0501,1000
83.06149,469
83.09807,16
84.05185,7
101.06086,486
101.07244,203
127.0415,8
145.04993,18

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.00312,32
53.03889,956
53.04904,296
53.06529,25
53.08687,7
53.15476,5
53.61432,8
54.01087,409
54.02005,196
68.31262,5
76.0996,5
81.03526,1000
81.04611,631
81.06807,30
81.08986,10
81.15872,6
81.30279,7
81.44072,8
81.47208,14
81.55695,8
83.04984,169
83.06697,67
83.07964,12
83.79094,14
101.06122,50

Name: PYRUVIC ACID
Precursor_mz: 87.00876799
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)O
Formula: C3H4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
31.15131,279
38.57032,215
38.58111,60
40.6678,81
41.00312,1000
41.01419,485
45.33769,303
45.34939,133
49.43696,37
54.07838,108
74.5704,248
86.98565,192
87.00194,505

Name: PYRUVIC ACID
Precursor_mz: 87.00876799
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)O
Formula: C3H4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
66.36498,66
67.5736,1000
68.99524,643
76.82586,66

Name: PYRUVIC ACID
Precursor_mz: 87.00876799
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)O
Formula: C3H4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
31.5201,150
36.55023,37
38.82725,48
48.80643,547
48.81915,103
51.14965,1000
51.15963,233
62.08415,138
74.1029,55

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
92.0258,126
92.041,44
93.0314,12
108.03422,12
136.01721,1000
136.03113,586
136.07825,15
136.09269,9
136.25512,7
136.38117,5
151.03938,200

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
92.02653,794
92.03883,328
92.0784,12
92.11175,6
92.1955,24
92.26857,8
108.02251,230
108.03464,194
108.16887,5
136.01663,1000
136.0313,458
136.35171,7
136.54656,11
137.13599,9

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
95.01494,417
95.02606,674
108.0223,1000
108.03595,612
108.05999,54

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
57.03432,36
67.00346,12
67.01204,21
79.95481,16
83.05292,42
83.07193,7
109.0849,50
111.08127,1000
111.09493,402
111.38347,8
111.41583,7
111.43482,12
112.66712,6
112.98775,27
129.09386,108
129.10514,87
129.28802,20
140.91812,7
155.08946,24
172.9244,18
173.08302,578

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
57.0351,250
57.04389,101
57.92939,13
60.62886,10
66.99782,161
67.01204,128
77.87857,20
81.03593,80
83.05083,498
83.06144,294
83.0955,10
83.13688,11
83.26348,14
83.29919,11
109.0646,397
109.07864,130
109.09587,34
111.08164,1000
111.11937,38
111.70301,26
111.82033,5
129.09001,42
151.36004,6
172.88801,81
173.08634,73

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
57.03362,854
57.04935,358
67.00359,1000
67.02342,374
74.38748,128
81.04607,479

Name: 2-METHYLMALEIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: CC(=CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.03942,188
41.04761,80
85.02965,1000
85.04006,455
129.01975,81

Name: 2-METHYLMALEIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: CC(=CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.03926,1000
41.04791,394
41.0742,13
41.3712,5
42.04247,19
43.01887,9
67.01765,12
85.02982,772
85.04047,402
85.08981,6
85.21719,5
85.27307,9
113.97283,6

Name: 2-METHYLMALEIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: CC(=CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
37.82032,396
78.1201,1000

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
39.02306,10
41.99832,322
42.00611,195
91.01786,91
91.03414,47
91.04764,6
93.03463,201
93.04596,90
93.07064,7
118.03054,591
118.04431,282
118.0864,15
118.09941,6
135.80868,8
136.04034,1000

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
39.0313,22
41.99786,778
42.0069,320
42.0223,26
42.03978,7
65.0406,66
65.05786,16
90.03347,14
91.01818,334
91.03095,209
93.03484,1000
93.04579,558
93.09824,9
93.22911,6
93.26605,12
93.28909,7
93.32993,9
93.39695,5
93.59184,5
94.03684,18
94.05636,7
116.02723,24
118.03061,392
118.04209,208
136.03836,98

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.01415,232
41.03237,13
41.04528,10
41.99792,986
42.00614,593
42.20894,9
65.00283,699
65.01864,231
65.03981,759
65.08025,17
65.24571,16
75.02517,419
75.043,104
75.05444,16
75.06715,16
91.02078,222
91.03098,387
91.05755,9
91.08147,5
93.03559,1000
93.08488,32
118.02996,73
118.04727,43

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
65.03945,68
65.0485,47
91.01961,32
91.02793,27
107.04912,58
107.06453,38
107.07973,5
109.03005,136
109.04216,74
133.02703,20
133.04846,8
135.00982,123
135.02304,63
136.03556,7
151.04008,1000

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
39.02478,14
41.00286,228
41.00976,117
41.13886,15
63.02451,18
65.00342,125
65.01483,67
65.03982,1000
65.05014,576
65.08294,25
65.09988,10
65.22211,6
65.31034,8
66.03691,10
67.01762,104
67.03184,59
77.04199,80
77.05082,65
77.0671,8
80.0262,21
91.01931,894
91.03096,411
91.05192,37
91.0679,17
91.08153,8
91.23339,9
91.39278,6
92.02916,20
92.03842,35
106.03951,27
107.04924,169
107.06476,80
107.08962,6
107.12648,7
107.2596,7
108.02144,142
108.03501,57
108.05646,7
109.0289,426
109.04298,228
109.16467,8
109.20882,6
109.56445,5
109.59353,7
133.02925,29
135.00971,219
135.0244,151
135.0726,7
136.01595,68
136.04367,9
151.03897,431

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.0027,1000
41.012,286
41.30846,10
49.0235,7
63.02252,42
65.00259,846
65.01424,398
65.03838,355
65.04933,109
65.07744,8
65.1167,6
65.20366,8
65.32997,11
65.34404,18
65.59992,20
67.04311,14
91.0182,566
91.03169,197
91.05385,12
108.02034,57

Name: N-ACETYL-LEUCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
58.03017,14
58.03785,7
128.10728,38
128.12873,12
130.08702,1000
130.1012,492
130.16024,16
130.17746,8
172.10081,186

Name: N-ACETYL-LEUCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99877,19
45.00717,28
58.02913,62
58.03888,49
58.04828,8
82.06832,91
82.07781,95
111.08416,22
111.10468,8
128.12854,5
130.08687,1000
130.09997,501
130.15845,10
130.32098,8
130.34082,5
130.45156,6
131.10368,14

Name: N-ACETYL-LEUCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.01072,1000
41.03188,83
58.03148,523
66.03431,687
66.04532,184
66.32799,124

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
31.98869,5
122.03817,527
122.05112,293
122.08109,12
123.04313,40
136.72953,18
137.03485,95
137.05894,1000
137.07956,336
137.09923,37
137.11632,18
137.27864,7
166.02129,29
181.05,429

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
38.44499,33
95.15407,23
105.07179,16
105.08834,7
120.0202,213
121.03172,339
121.05422,124
122.03575,1000
122.05126,538
122.07724,38
122.09643,9
122.5692,37
137.05837,476
137.0809,115
137.09954,31
166.03605,32
166.06402,8
181.04274,39

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
121.03145,1000
121.06952,68
150.53156,92

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
128.05032,711
128.06302,341
129.05881,50
129.07092,30
130.06585,250
130.07976,136
142.06664,7
146.06047,48
146.07573,22
156.046,19
156.05945,13
160.07761,46
188.07138,1000

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
31.01776,6
128.05046,1000
128.0631,483
129.05822,23
129.07099,11
130.06588,299
130.08006,152
142.06569,6
142.07996,5
146.0612,50
146.07602,28
156.046,13
160.07471,5
188.07253,43

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
31.1242,11
31.69084,18
34.70138,9
39.03566,51
39.05086,6
42.01276,37
52.99508,7
54.66732,6
58.13167,12
59.98447,86
60.18128,10
60.67201,12
84.95519,8
93.03458,109
93.06129,23
101.03968,45
101.06412,9
102.03934,63
102.06222,22
121.91465,25
123.83806,13
128.05195,703
128.06525,778
128.23076,5
128.73514,54
130.05014,143
130.0665,1000
130.07969,559
130.61465,30
130.62654,58
133.98411,6
150.6764,7
158.29499,15
166.19577,15
171.829,15

Name: 3-METHOXY-4-HYDROXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CGQCWMIAEPEHNQ-QMMMGPOBSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
137.02442,643
137.039,319
137.06477,29
137.08684,6
137.33,6
137.36046,16
137.44955,13
138.03168,1000
138.04527,634
138.094,25
138.21653,7
138.64173,5
138.85183,6
138.86689,15
139.83912,7
153.05569,60
197.0497,393

Name: 3-METHOXY-4-HYDROXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CGQCWMIAEPEHNQ-QMMMGPOBSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
44.99748,23
81.03709,35
136.01365,30
136.03131,43
136.30719,5
137.02401,1000
137.03818,510
137.0646,28
137.1034,7
137.12379,8
137.15115,9
137.35991,6
137.40472,9
137.42305,6
137.64108,8
137.72678,8
138.03224,90
138.54365,14

Name: 3-METHOXY-4-HYDROXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CGQCWMIAEPEHNQ-QMMMGPOBSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.01213,31
53.03909,38
53.05317,15
81.80175,10
92.02529,119
92.04203,35
107.30636,6
108.0203,132
108.03208,45
108.47586,9
109.0267,26
136.01526,165
136.03944,28
137.02337,1000
137.03923,388
137.08549,19
137.11972,9
137.15228,19
137.95111,7

Name: 4-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
51.79716,89
51.81284,42
51.83382,7
56.99415,86
57.00721,42
57.02826,8
64.04991,5
69.11647,7
82.97724,42
82.98556,43
90.98381,123
91.00134,44
91.01441,6
95.01276,18
95.97009,47
96.00414,5
105.03265,20
108.02125,35
108.03731,13
122.03816,176
122.05444,73
122.65372,7
123.04499,1000

Name: 4-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
62.99456,64
71.15042,35
73.94158,60
73.95937,22
79.95479,112
79.97629,26
91.00443,59
91.87173,16
93.32278,6
98.4541,38
105.03377,298
105.04816,108
105.06819,31
108.02459,290
108.03552,250
108.05272,30
108.17196,12
122.03595,1000
122.05353,383
122.08478,30
123.04517,868

Name: 4-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
42.11649,30
47.17018,419
47.18592,90
48.124,220
51.31381,56
59.99724,547
60.97579,1000
61.00189,43
69.9159,26
70.20095,68
72.01776,64
72.72135,38
76.99641,51
78.96132,534
88.97707,30
92.92394,43
101.69047,87
111.26224,102
112.4641,47

Name: ALPHA-KETOGLUTARIC ACID
Precursor_mz: 145.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)C(=O)O
Formula: C5H6O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
57.03362,1000
57.04484,233
57.07144,5
57.09448,9
58.146,17
101.02724,816
101.04722,142
101.0712,5
101.14103,5
140.64994,17
145.01489,74

Name: ALPHA-KETOGLUTARIC ACID
Precursor_mz: 145.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)C(=O)O
Formula: C5H6O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
55.02527,1000
104.52748,737

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
31.16283,8
42.47122,28
46.68822,11
47.05223,7
49.92179,7
53.79754,6
76.61875,22
80.86768,7
102.29841,55
102.31173,89
105.03263,37
107.04894,1000
107.06601,507
107.09064,35
107.28834,18
107.7676,16
109.02678,190
109.06585,8
109.22015,33
112.67066,6
118.15449,8
126.90038,9
132.9445,104
135.00442,78
135.03152,6
142.95492,15
151.03837,609

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
37.90618,16
65.04933,603
67.03178,450
67.10862,95
92.02584,525
92.04836,188
92.07504,23
97.75194,129
107.04607,391
108.02035,1000
108.03736,295
108.0564,105
109.02668,88
115.51764,39
131.36651,52
136.01524,145
148.30073,74

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
30.85562,85
31.31304,379
31.32063,150
54.55477,615
54.57262,146
65.01293,360
65.03815,1000
77.33827,360
78.51934,439
91.02142,687
93.20221,239
107.27044,70

Name: INDOLE-3-ACETALDEHYDE
Precursor_mz: 158.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC=O
Formula: C10H9NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
116.04589,14
128.04971,556
128.065,250
128.12462,8
128.29369,6
129.0588,9
129.07039,11
129.42992,6
129.48528,10
130.06732,631
130.19816,8
146.07536,6
156.04491,19
156.06006,37
158.02438,5
158.06264,1000

Name: INDOLE-3-ACETALDEHYDE
Precursor_mz: 158.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC=O
Formula: C10H9NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
41.00979,19
103.38311,9
128.04911,800
128.06603,342
128.09316,18
128.11118,9
128.15303,14
128.33911,10
128.40405,9
128.42384,6
128.48282,11
128.65682,14
129.05926,239
129.08279,46
130.06649,1000
130.12717,11
130.16235,17
130.21588,7
130.40789,15
130.49209,5
130.52709,5
130.64765,7
130.81735,9
130.92071,6
146.06158,83
146.08376,30
156.04261,58
156.06184,34
157.05173,18

Name: INDOLE-3-ACETALDEHYDE
Precursor_mz: 158.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC=O
Formula: C10H9NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
116.43084,228
129.05693,1000
129.07813,746
130.06326,248

Name: PYRIDOXAL
Precursor_mz: 166.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
43.01759,16
94.02961,10
106.02867,22
108.04546,430
108.05815,226
109.06329,5
120.04586,15
120.0586,15
122.03764,18
123.04317,33
123.05617,17
136.04043,399
136.05372,173
136.10062,5
138.05699,1000
138.11751,13
138.32725,6
139.06438,14
139.0762,19
148.05645,19
164.03374,15
166.05075,421

Name: PYRIDOXAL
Precursor_mz: 166.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
41.006,8
44.99926,14
45.00663,11
53.05086,10
65.00505,15
69.03399,22
78.03397,15
79.03169,7
79.0873,6
80.05138,19
80.06061,9
92.0502,96
92.06257,61
92.07555,10
94.03343,28
94.04134,31
94.05658,6
97.0287,12
107.03679,40
107.06161,6
108.0206,11
108.04556,1000
108.05781,438
108.10089,9
108.17983,5
108.2805,10
108.30307,7
109.04877,8
109.06091,8
120.04658,85
120.05912,52
122.02778,57
122.04085,47
122.066,7
123.0463,15
123.07013,6
135.05261,32
136.04202,367
138.05682,184
138.06992,124
139.05994,13
164.04596,14

Name: PYRIDOXAL
Precursor_mz: 166.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
39.02326,150
39.03811,38
39.08372,11
41.06121,11
44.99735,311
45.00816,248
45.01578,11
49.01046,270
49.01943,152
49.03241,6
51.0234,313
51.04485,9
54.0364,54
65.00259,450
65.01959,55
66.03512,332
66.0795,5
67.07483,16
67.08336,26
72.84779,49
78.04617,43
79.01966,1000
79.02988,503
79.05331,34
79.22025,18
80.05058,182
80.06876,30
80.31896,7
92.01203,101
94.02966,134
94.06338,11
106.02929,121
106.05042,23
107.03685,193
107.05115,98
108.04544,527
108.05794,383
108.10188,16
108.48395,29
108.60278,30
122.03347,144
122.05837,15
135.03046,157
135.06357,9
135.08829,9
136.04081,140
136.06808,18

Name: HOMOGENTISIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
108.02227,46
108.03278,42
110.06041,6
120.94057,6
122.03718,119
122.05125,60
123.04468,1000
123.0589,457
123.10293,16
123.11558,6
124.0664,6
167.0331,10

Name: HOMOGENTISIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
59.98649,5
67.05522,37
67.07453,7
94.0462,7
108.02329,311
108.06013,10
108.36618,10
109.05203,26
121.04446,13
122.03836,1000
122.09545,17
122.1391,5
122.20389,8
123.04495,351
123.05861,195
123.10377,6
123.30118,7
137.04254,9

Name: HOMOGENTISIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
59.98607,48
67.02087,54
93.03249,93
108.01977,177
108.03426,107
109.02476,86
121.02986,347
121.04411,145
121.0682,14
122.03707,1000
122.05071,604
122.09633,21
122.11418,7
122.16548,8
122.21926,19
122.2692,5
123.18568,22
123.20859,8

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
139.1158,433
139.52305,6
157.11975,32
157.14393,7
183.10332,512
183.11897,288
183.17046,7
183.48152,6
183.50373,10
201.1135,1000

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
44.99775,16
57.03467,211
57.04278,133
69.03246,13
71.04851,13
83.06368,37
97.06249,13
109.06365,23
111.08145,72
111.09326,70
111.10847,9
113.05858,16
116.96765,10
137.09708,65
137.11145,38
139.11281,1000
139.12638,573
139.17292,13
139.43276,6
139.45273,9
139.57642,8
139.62569,6
140.1108,38
140.13546,10
140.37042,5
183.10153,462
183.1174,236
183.17038,8
183.36862,9
183.51919,10
183.60865,8
201.11133,104

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
43.02027,524
44.99688,1000
45.02493,35

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
139.1158,433
139.52305,6
157.11975,32
157.14393,7
183.10332,512
183.11897,288
183.17046,7
183.48152,6
183.50373,10
201.1135,1000

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
44.99775,16
57.03467,211
57.04278,133
69.03246,13
71.04851,13
83.06368,37
97.06249,13
109.06365,23
111.08145,72
111.09326,70
111.10847,9
113.05858,16
116.96765,10
137.09708,65
137.11145,38
139.11281,1000
139.12638,573
139.17292,13
139.43276,6
139.45273,9
139.57642,8
139.62569,6
140.1108,38
140.13546,10
140.37042,5
183.10153,462
183.1174,236
183.17038,8
183.36862,9
183.51919,10
183.60865,8
201.11133,104

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
43.02027,524
44.99688,1000
45.02493,35

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
43.02042,14
45.03457,135
45.04302,104
45.0526,13
45.0693,6
128.05093,350
128.06329,175
128.09232,15
129.05971,84
129.0703,79
129.08571,15
130.06735,212
156.04331,31
156.07909,30
156.10042,9
173.04366,14
174.09095,18
202.02714,10
202.0889,1000

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
43.01743,195
43.02975,62
43.03916,8
43.05283,5
43.11214,6
45.03444,913
45.04205,530
45.05889,38
45.07598,12
128.05059,1000
128.06353,532
128.1246,15
128.15666,7
128.1837,8
128.20305,6
128.24666,7
128.71146,8
130.06608,490
130.07936,275
130.10721,17
130.12279,8
156.08277,61
156.10806,26
157.05255,37
173.04797,13
174.59179,9
202.08741,88

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
43.01814,1000
43.02771,743
43.06071,13
45.0341,389
45.04352,200
45.05799,21
45.08509,6
45.1668,9
128.05252,201
128.07357,65
130.06393,521
130.08067,136
130.10235,24

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
55.05466,279
55.06532,80
55.08564,8
55.12106,7
55.4725,8
98.99487,19
99.0172,6
99.04477,1000
99.05675,371
99.10713,7
99.22133,15
99.23852,23
99.31827,5
99.4049,9
99.6198,8
100.45544,7
115.01043,6
115.25653,5
125.20337,7
142.95506,11

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
55.054,1000
55.0667,314
55.08115,29
55.09526,25
55.52945,21
57.71543,59
78.37177,339
84.21118,59
99.43955,84
116.93021,121
126.91172,29

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
30.8689,20
38.79961,49
40.11799,20
42.00187,421
42.00845,1000
42.26109,47
45.52671,20
56.75833,200
62.50212,31
87.97707,43
88.31029,956
88.33981,83
107.23096,39
126.91229,63

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 146.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
118.06485,11
131.03787,238
131.05125,137
131.09892,5
146.06059,1000

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 146.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99643,13
116.05234,17
131.03821,1000
131.07743,34
131.12648,7
131.21232,5
131.34946,14
131.38548,8
131.57518,7
146.05981,242

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 146.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.9981,901
42.01172,155
42.03259,21
116.0447,234
131.03273,1000
131.0513,334
131.27774,58

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
72.99474,98
73.00311,132
73.14872,8
73.22304,16
73.9988,104
74.02366,6
91.05426,28
119.02442,24
119.04851,470
119.06365,214
119.10719,7
134.03257,11
135.04691,845
135.05844,520
135.12034,6
135.23418,6
135.25471,9
137.05917,33
163.041,1000
163.05318,621
163.11942,10
163.1469,8
163.30534,10
163.42527,14
163.80754,8
163.86537,10
181.04895,754

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
45.00823,205
45.0176,18
72.99339,708
73.01039,156
73.02275,16
73.03875,13
74.00002,269
74.01747,51
93.03306,183
93.04837,55
93.06133,16
106.0429,25
107.05193,183
107.0646,147
107.09358,7
117.67518,9
119.05144,790
119.10813,10
119.35489,8
119.4916,9
134.03616,617
134.04909,280
135.02799,30
135.05102,1000
135.07381,162
135.08907,26
135.12498,12
135.21386,9
135.49687,29
135.60348,37
163.03818,255
163.05758,127
163.55412,10
163.84313,9

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
72.99126,244
73.00022,144
73.03578,14
74.00193,323
74.0221,79
77.03931,407
77.0574,100
89.05574,29
104.02712,100
107.04918,236
107.0617,212
117.03521,55
117.06152,29
132.02097,323
132.04399,53
134.03683,1000
134.05234,461
134.09707,16

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99779,159
42.00635,64
73.02983,8
74.0058,13
95.02705,12
122.09755,26
122.11334,17
148.98638,6
165.10196,13
166.08625,150
166.12044,9
179.10654,8
191.07671,12
192.07208,23
197.09085,12
197.10772,13
199.09018,21
200.07532,172
200.09491,115
209.09058,37
209.11675,22
243.08326,1000

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 45
41.99829,1000
42.00696,473
42.02281,26
42.03297,11
42.04511,11
42.83431,16
59.0241,48
59.04005,7
74.00759,130
74.01605,101
95.06665,6
95.09037,8
103.05836,32
103.78977,5
110.09634,43
122.09624,336
122.11572,65
122.50767,10
126.11076,11
139.05905,99
139.08032,19
139.09635,6
148.0738,17
156.08552,345
156.10058,208
156.39525,18
165.10375,29
165.12937,9
166.08821,403
166.11372,88
166.37945,9
166.49601,11
167.11089,11
175.36386,7
187.09054,15
197.09086,61
197.10788,46
197.1333,6
200.07414,340
200.09096,185
200.22355,9
200.63174,5
201.42008,8
209.08687,48
243.08041,405

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
32.98908,51
40.02533,44
40.67209,7
41.00965,119
41.99874,1000
42.00609,729
42.03297,19
42.03973,8
45.98829,72
59.02655,187
59.04218,56
68.01708,62
68.03694,11
88.10235,95
88.1104,154
115.05783,36
127.10394,6
132.06437,16
156.02978,11
184.74507,21

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99779,159
42.00635,64
73.02983,8
74.0058,13
95.02705,12
122.09755,26
122.11334,17
148.98638,6
165.10196,13
166.08625,150
166.12044,9
179.10654,8
191.07671,12
192.07208,23
197.09085,12
197.10772,13
199.09018,21
200.07532,172
200.09491,115
209.09058,37
209.11675,22
243.08326,1000

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 45
41.99829,1000
42.00696,473
42.02281,26
42.03297,11
42.04511,11
42.83431,16
59.0241,48
59.04005,7
74.00759,130
74.01605,101
95.06665,6
95.09037,8
103.05836,32
103.78977,5
110.09634,43
122.09624,336
122.11572,65
122.50767,10
126.11076,11
139.05905,99
139.08032,19
139.09635,6
148.0738,17
156.08552,345
156.10058,208
156.39525,18
165.10375,29
165.12937,9
166.08821,403
166.11372,88
166.37945,9
166.49601,11
167.11089,11
175.36386,7
187.09054,15
197.09086,61
197.10788,46
197.1333,6
200.07414,340
200.09096,185
200.22355,9
200.63174,5
201.42008,8
209.08687,48
243.08041,405

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
32.98908,51
40.02533,44
40.67209,7
41.00965,119
41.99874,1000
42.00609,729
42.03297,19
42.03973,8
45.98829,72
59.02655,187
59.04218,56
68.01708,62
68.03694,11
88.10235,95
88.1104,154
115.05783,36
127.10394,6
132.06437,16
156.02978,11
184.74507,21

Name: MERCAPTOPYRUVATE
Precursor_mz: 118.980839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OJOLFAIGOXZBCI-UHFFFAOYSA-N
SMILES: C(C(=O)C(=O)O)S
Formula: C3H4O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
32.97919,191
41.00284,168
41.01626,64
45.48267,54
46.99608,1000
47.00428,522
47.08758,21
47.1213,31
47.17857,38
47.20631,113
47.21763,22
48.44731,36
62.33979,9
65.36915,12
74.99029,554
75.01393,158
75.02087,212
75.03301,32
75.0514,12
78.95977,357
78.97966,51
83.96866,7
92.02649,490
92.0616,10
117.7053,25
118.9778,163

Name: MERCAPTOPYRUVATE
Precursor_mz: 118.980839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OJOLFAIGOXZBCI-UHFFFAOYSA-N
SMILES: C(C(=O)C(=O)O)S
Formula: C3H4O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
32.98901,160
41.00204,259
41.01404,103
41.02313,19
46.99662,456
47.00674,164
47.02116,14
64.00804,66
65.01376,1000
65.03016,248
65.04086,46
65.12773,18
65.54357,14
73.73228,11
74.00406,20
74.99008,104
75.00893,26
75.01544,10
78.96119,199
78.97912,39
79.28477,7
83.92424,35
90.05719,6
92.02581,926
92.03756,633
92.0614,39
92.33188,20

Name: MERCAPTOPYRUVATE
Precursor_mz: 118.980839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OJOLFAIGOXZBCI-UHFFFAOYSA-N
SMILES: C(C(=O)C(=O)O)S
Formula: C3H4O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.01291,171
41.03629,10
45.18394,37
57.01235,14
60.04824,40
64.00715,731
64.02211,155
64.04975,16
65.0143,1000
65.02451,473
65.12216,22
66.00857,150
67.02938,113
72.97629,70
78.96113,294
78.96949,322
92.02399,426
117.09532,30

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
116.95255,30
132.75199,10
144.04662,276
144.31269,8
146.06048,1000
146.0761,409
146.1228,8
146.14604,6
146.16745,6
146.18822,9
146.20007,6
146.33575,5
146.5051,5
146.76906,6
146.81117,6
147.08498,5
190.05328,142

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
131.05063,51
144.04638,1000
144.09144,15
144.32072,9
144.39528,5
144.50446,6
144.57385,15
144.80964,16
145.04608,32
145.06896,9
146.05999,174
146.08009,52
146.50395,5
186.0982,5

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
79.97314,24
116.04926,302
116.08584,9
116.10083,9
144.04567,1000
144.05941,517
144.13317,13
144.26231,20
144.4794,14

Name: RESORCINOL MONOACETATE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZZPKZRHERLGEKA-UHFFFAOYSA-N
SMILES: CC(=O)OC1=CC=CC(=C1)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.00428,24
41.01639,6
65.05072,134
65.07313,6
65.59987,18
91.02353,14
91.03088,28
104.93636,7
107.05272,162
107.07531,40
109.02808,108
109.04238,52
133.03238,29
135.00902,163
135.02395,150
151.03994,1000

Name: RESORCINOL MONOACETATE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZZPKZRHERLGEKA-UHFFFAOYSA-N
SMILES: CC(=O)OC1=CC=CC(=C1)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
65.03861,606
65.0505,283
65.07463,12
65.10418,22
78.80594,32
91.01822,1000
91.03433,463
91.07731,10
102.7654,16
107.04968,457
107.06886,105
109.02663,266
109.04246,109
109.05556,11
109.57513,36
113.70569,7
135.02374,335
135.05615,18
135.56555,21
135.58976,10
136.01398,38
151.03503,106

Name: RESORCINOL MONOACETATE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZZPKZRHERLGEKA-UHFFFAOYSA-N
SMILES: CC(=O)OC1=CC=CC(=C1)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.00297,1000
41.0164,261
41.23264,70
65.00138,172
65.03815,658
65.05217,165
65.07738,13

Name: CAPRYLIC ACID
Precursor_mz: 143.1077538
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
99.92517,8
125.11304,9
142.90244,9
142.91309,14
143.05252,7
143.06737,9
143.10718,1000

Name: CAPRYLIC ACID
Precursor_mz: 143.1077538
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
34.16292,9
37.77571,21
41.13876,19
43.01867,71
46.40127,41
51.04509,9
58.3268,15
70.84866,104
97.54922,12
99.92544,1000
99.94586,244
99.95963,42
99.98048,28
108.83318,17
115.05852,103
115.08009,27
118.34703,58
142.91068,36
143.10727,379

Name: CAPRYLIC ACID
Precursor_mz: 143.1077538
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
42.76831,419
43.00043,636
43.07567,343
43.2773,146
54.4149,894
54.42374,1000
58.44337,224
61.91521,732
63.63324,75
66.65097,75
88.91115,89
95.89169,361
98.86474,344
99.96368,166
99.98395,90
114.20647,104
126.92759,463
127.11167,269

Name: ESTRADIOL-17ALPHA
Precursor_mz: 271.170354
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Formula: C18H24O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
271.16903,1000

Name: ESTRADIOL-17ALPHA
Precursor_mz: 271.170354
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Formula: C18H24O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
145.06618,6
271.16897,1000

Name: ESTRADIOL-17ALPHA
Precursor_mz: 271.170354
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Formula: C18H24O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 65
43.01907,17
106.04229,13
106.05681,8
107.04892,10
107.06607,5
119.04902,30
119.06391,15
130.04243,9
130.05511,5
131.04917,24
131.06268,11
133.06628,11
133.07935,5
143.05059,55
143.06429,29
145.06564,509
145.07908,280
145.14535,5
146.07382,80
146.08769,49
147.08008,8
147.10169,6
156.05446,8
157.06443,42
157.07957,17
158.07414,81
159.08467,37
169.06722,22
170.0715,8
171.08052,43
171.0981,23
173.09823,9
182.07679,8
183.08082,125
183.09636,60
184.09078,15
185.0977,14
195.08446,7
197.09739,21
197.11346,9
198.09916,5
199.10979,8
208.08945,6
209.09259,9
209.11602,5
210.10513,7
211.11546,15
212.11953,6
213.13077,16
213.14964,9
215.1449,12
223.11362,10
225.12778,8
235.1107,5
235.13044,7
237.12786,23
237.148,14
238.1385,23
239.14622,181
251.14358,11
253.16104,141
267.14417,9
269.15556,76
269.17378,47
271.17291,1000

Name: PETROSELINIC ACID
Precursor_mz: 281.2486043
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
281.24918,1000

Name: PETROSELINIC ACID
Precursor_mz: 281.2486043
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
281.24998,1000

Name: PETROSELINIC ACID
Precursor_mz: 281.2486043
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
136.06676,1000

Name: CORTICOSTERONE
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
58.00565,5
59.01361,10
73.02931,68
73.03955,33
85.02951,19
85.03986,9
123.08115,29
123.09389,14
189.0916,36
189.1076,19
241.16203,243
267.17825,8
275.16437,8
301.18373,6
309.18792,21
311.16711,15
327.1997,424
328.20226,6
345.20968,1000

Name: CORTICOSTERONE
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 74
43.01876,30
43.02645,14
45.03403,5
57.03427,34
57.04384,15
58.00589,77
58.01485,36
59.01372,80
59.0223,35
69.03401,21
69.04469,9
71.01368,6
71.05027,9
73.0293,405
73.03957,199
85.02943,77
85.04004,37
99.04509,7
101.06082,7
109.06537,11
109.07799,6
119.08686,15
119.10008,7
121.06625,7
123.08137,236
123.09395,114
135.08119,11
135.09429,5
137.09672,32
137.11165,14
155.10785,29
155.1232,15
161.09764,9
171.11747,10
173.06118,6
174.06868,17
174.08326,9
189.09165,171
189.10774,91
191.10853,11
215.14639,24
225.12952,22
239.14578,16
241.16266,1000
242.16481,12
243.17799,5
253.1591,11
253.17788,5
257.15671,11
259.13428,6
259.17241,14
267.1773,37
269.19214,11
271.17146,6
275.16681,32
283.17015,11
283.19142,7
285.18849,6
291.17584,6
296.14386,25
297.18843,21
299.20106,22
299.21975,12
301.18257,21
309.18751,56
311.16712,65
315.20002,7
317.21166,5
325.18411,10
327.19965,440
328.20253,7
330.18535,18
343.19213,6
345.20981,118

Name: CORTICOSTERONE
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 128
41.00269,27
41.01037,13
43.01853,269
43.02656,136
44.99729,8
45.03487,39
45.04278,26
55.01802,22
55.02868,9
57.03414,121
57.04395,56
58.00579,339
58.01492,155
59.01361,140
59.02251,60
69.0344,41
69.04426,25
71.01385,29
71.02476,12
71.04978,33
71.05998,18
73.02928,672
73.03965,330
79.05635,10
80.02794,5
81.03414,19
81.04581,7
83.05107,10
83.06103,6
84.02192,18
85.02938,44
85.03996,19
87.0447,6
91.0572,5
95.05037,34
95.06263,18
97.0289,8
97.066,15
97.07655,8
99.04607,5
105.07087,37
105.0826,24
106.0428,7
107.04976,20
107.06319,11
109.06606,70
109.07824,37
117.07209,7
117.0844,6
119.04987,8
119.08737,63
120.05826,8
120.07163,8
121.06571,69
121.07849,32
122.07246,10
123.08124,1000
123.09398,474
124.08687,7
125.09903,13
129.07131,9
133.06671,22
135.08169,111
135.09583,50
137.09724,33
137.11125,15
139.07658,5
145.06562,29
145.081,14
145.09846,6
147.08037,8
157.06625,5
158.07463,5
159.08322,9
161.09672,39
161.11138,23
163.11206,10
169.10008,7
171.07998,22
171.11783,7
173.06063,175
173.07562,88
173.1302,6
174.06812,238
174.08346,118
175.0768,43
175.09143,25
187.07545,7
187.11172,14
189.09172,88
189.10707,48
189.12656,25
197.09567,8
199.11237,12
209.09603,19
209.11603,11
210.10406,8
211.1129,24
211.13101,12
213.12842,12
213.14599,7
215.14473,50
223.11296,17
223.14344,7
225.1304,58
229.12366,15
229.1526,8
231.13608,5
237.12653,10
239.14595,38
241.16096,118
243.17541,8
251.14392,6
253.1603,17
259.13681,7
259.16297,6
269.19187,6
271.17044,12
271.19105,8
279.13939,5
281.15261,7
283.17286,8
295.13361,7
296.14206,54
297.18793,11
309.18609,5
311.16488,9
327.19876,6

Name: ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
88.04004,1000

Name: ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
88.0383,1000

Name: ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
35.58881,1000

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVTAAEKCZFNVCJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
43.01885,1000
43.02714,415
43.05319,9
44.99867,224
45.2161,16
89.02458,982

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVTAAEKCZFNVCJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
43.01681,1000
43.02811,367
43.04406,66
44.99755,197

Name: DIETHANOLAMINE
Precursor_mz: 104.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
42.04449,632
47.6623,30
56.45518,132
61.98794,1000
62.00586,203
68.35775,370
68.37725,47
75.24412,133
76.04304,544
76.0512,717
86.06149,838
86.071,579
89.3252,42
97.17309,250
102.05394,536
103.05859,120
103.91891,450
103.94241,124

Name: DIETHANOLAMINE
Precursor_mz: 104.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
36.45499,47
36.77673,58
37.51666,23
41.18144,75
43.20152,16
49.31435,44
53.99936,103
54.00702,118
59.2085,15
61.98693,1000
62.00056,310
62.01173,37
69.1889,241
75.08759,13
89.57826,51

Name: DIETHANOLAMINE
Precursor_mz: 104.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.64211,203
63.61982,1000
73.03607,463
74.85891,184
75.22937,135

Name: THYMINE
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.99821,1000
42.00639,473
42.0328,19
125.03463,309

Name: THYMINE
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99839,1000
42.0066,440
42.03306,20
42.04004,7
42.05064,5
42.1435,5
42.35158,9
125.03508,18

Name: THYMINE
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.15343,16
41.99883,1000
42.0063,859
42.0423,11
42.12616,18
42.14827,13

Name: SHIKIMIC ACID
Precursor_mz: 173.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES: C1C(C(C(C=C1C(=O)O)O)O)O
Formula: C7H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 55
43.01898,349
43.02641,152
44.99691,62
55.01794,107
55.03025,53
55.23191,7
58.00633,84
58.01695,33
58.03499,6
59.02149,31
59.39834,7
65.03821,101
69.03542,68
69.04172,27
69.05563,14
72.82038,5
73.02908,1000
73.03995,462
73.07448,15
81.03432,52
83.05105,222
83.06016,270
85.02826,152
85.03994,72
93.03407,836
93.0458,443
93.06826,30
93.08367,12
93.09499,25
93.11464,8
99.00834,330
99.04382,140
99.05859,151
101.02292,35
111.00886,62
111.04553,473
111.05714,425
111.32838,7
111.71375,13
111.99307,7
125.02465,40
127.04198,50
127.05318,60
127.10021,6
129.02335,29
129.08351,12
130.26961,5
137.02469,461
137.06298,12
137.23798,7
143.03307,86
143.05458,40
155.03641,193
155.05044,150
173.04228,268

Name: SHIKIMIC ACID
Precursor_mz: 173.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES: C1C(C(C(C=C1C(=O)O)O)O)O
Formula: C7H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 57
39.02342,55
39.67733,11
39.6832,27
41.01197,66
43.01877,234
43.05076,6
43.08269,6
43.13745,11
43.27456,11
53.03913,57
53.05343,19
55.01872,207
55.02825,110
55.04613,6
55.05914,12
57.03364,82
57.04597,19
58.00621,31
58.02438,9
59.01444,36
59.03217,7
65.04137,74
65.06068,5
69.03475,22
69.04682,27
69.45472,5
71.01381,155
71.03328,26
71.05963,54
73.0294,230
73.03944,125
73.0633,17
73.0745,10
73.1054,5
81.04322,47
81.05561,16
83.05011,164
83.06141,74
83.08333,5
85.03124,54
85.04252,37
91.01876,9
93.03583,1000
93.15871,10
93.18555,7
93.34999,5
93.46755,13
99.00804,19
99.0473,56
99.0688,15
99.22247,7
111.06092,75
115.26332,11
129.02516,28
129.05085,6
137.02383,69
137.05077,22

Name: SHIKIMIC ACID
Precursor_mz: 173.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES: C1C(C(C(C=C1C(=O)O)O)O)O
Formula: C7H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
41.00295,588
41.01644,171
43.01854,820
43.03253,255
43.04173,33
43.88703,34
44.9968,145
45.01893,12
45.03269,165
45.04177,67
45.05059,20
53.15726,18
55.01797,225
59.02416,377
65.03854,976
65.04765,347
65.06468,77
65.21593,39
69.85205,20
71.01399,372
71.04793,20
71.49092,43
75.3285,76
75.5453,22
81.034,217
81.0554,33
81.97469,20
93.03395,1000
93.04762,464
93.35335,41

Name: CARNOSINE
Precursor_mz: 225.0993143
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
58.02859,15
68.01744,16
81.04359,11
87.05647,14
88.04034,102
93.04808,37
96.01124,5
109.04007,7
110.07196,647
110.08595,252
110.15105,9
127.05003,50
127.06563,20
134.07241,12
136.04791,5
137.03816,18
144.05099,8
152.08265,12
154.06493,838
154.1562,6
154.18236,9
154.19502,8
154.22523,6
154.26851,7
163.09988,152
163.1146,103
163.14601,6
164.08487,10
164.10178,14
164.11937,11
181.10771,56
181.12612,47
207.08822,20
207.10676,15
225.10153,1000

Name: CARNOSINE
Precursor_mz: 225.0993143
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
41.99982,7
58.03056,83
67.02953,91
67.03979,45
67.05223,8
70.02995,7
70.03876,8
72.00622,6
72.04879,12
72.05633,17
74.02247,22
74.03744,11
80.03932,78
80.05767,16
81.04688,83
81.05703,86
87.0561,38
87.07487,7
88.03963,60
88.04979,27
88.20216,8
93.0462,84
93.05841,35
108.05741,14
108.0672,10
110.07295,1000
110.08535,597
110.14311,7
127.05109,69
127.06677,27
134.08354,6
136.04949,31
136.06477,24
137.03502,69
137.05998,14
144.0534,8
146.07184,46
146.0938,9
152.0801,9
154.0617,484
154.07655,241
154.12615,11
163.09894,34
163.12812,5
164.0796,16
179.1115,7
181.10797,15
225.09692,36

Name: CARNOSINE
Precursor_mz: 225.0993143
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 62
40.01888,214
40.027,67
40.04053,10
41.00169,35
41.99848,423
42.00674,149
42.0323,10
53.89217,9
54.0479,18
58.03012,496
58.039,219
58.05917,9
58.19959,16
58.28227,7
58.55006,11
66.05125,28
67.03195,148
67.04041,156
70.02907,50
70.0468,14
72.00923,202
72.04242,41
74.02244,87
74.03733,22
80.03836,826
80.04885,348
80.06993,19
80.08306,5
80.12632,23
81.04631,1000
81.05688,380
81.07765,42
81.09468,9
81.1273,10
81.14319,7
81.30918,6
82.05087,22
82.05982,38
93.04528,678
93.05992,349
93.07212,50
93.09851,12
108.05648,29
109.6847,22
110.07298,975
110.08526,462
110.11041,25
110.12788,7
110.27508,19
110.32253,15
110.34078,8
110.39404,7
110.98234,7
111.0741,13
111.21868,12
111.91233,8
127.05016,97
127.07281,22
127.08859,5
137.03227,76
137.05286,18
144.07501,89

Name: URIDINE
Precursor_mz: 243.0622601
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.99941,66
42.01284,14
111.01984,1000
111.03275,513
111.07427,11
111.1779,6
111.20071,7
111.21387,6
112.03728,25
122.77731,17
186.9767,9
200.06012,16
200.07354,10
243.05646,26

Name: URIDINE
Precursor_mz: 243.0622601
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99853,170
42.00635,109
94.0303,19
110.02379,27
110.03828,13
111.01984,1000
111.03226,600
111.09128,6
111.19517,6
111.25521,8
111.31299,5
111.33219,6
198.9125,30

Name: URIDINE
Precursor_mz: 243.0622601
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99884,1000
42.00634,700
42.03273,16
42.25433,6
42.32213,7
66.03433,33
68.02582,61
92.02541,70
111.01879,317
111.03478,92
111.10131,12
111.20385,32
117.02119,92
117.04301,27
131.08559,7
173.05695,33
217.40874,13

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 323.0285906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
78.95846,100
78.9703,52
79.12541,6
96.9701,235
96.98115,136
97.00157,15
111.02139,20
111.03765,11
139.86401,9
211.00507,87
211.02645,37
211.53602,10
279.15544,11
280.02443,85
280.04282,53
280.60626,8
281.95841,8
323.02975,1000

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 323.0285906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
78.95962,867
78.96977,516
79.00444,13
79.02218,7
79.09331,27
79.18927,27
79.33449,15
79.3508,8
79.45216,28
79.46455,7
96.96978,1000
96.98094,660
97.02163,9
111.01934,531
111.03315,274
111.0535,50
111.07557,12
111.91218,18
138.98212,165
138.99415,146
150.9794,256
151.00264,59
151.02246,8
162.9993,15
163.63436,9
164.03469,16
192.99267,102
193.02639,16
211.0059,187
211.03597,51
211.05613,6
280.02457,85
280.04169,76
280.06515,15
323.0309,113

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 323.0285906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99768,318
42.01947,15
59.01441,42
78.9592,1000
78.97078,583
79.00663,15
79.3387,12
96.96876,558
96.98224,256
97.02163,16
97.1406,12
97.28266,7
111.01769,33

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
391.28146,1000

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
373.26964,7
391.28491,1000

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
373.27239,70
391.2848,1000

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
285.18647,11
315.19903,1000
315.3088,24
315.57426,6
316.20211,14
327.19781,19

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
59.01319,11
271.16777,9
281.15274,7
285.18657,7
285.2072,7
297.15078,8
299.16608,110
315.19856,1000
315.30852,24
316.19485,8
327.19698,20

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 102
44.99662,15
57.03652,14
57.04386,25
59.01456,65
59.0229,35
59.15271,7
71.04944,22
71.06823,6
83.0477,8
85.04196,9
99.05832,7
101.06054,5
111.06061,9
119.05174,9
121.06962,42
121.07934,45
122.03574,62
122.05197,27
123.08096,139
123.09316,98
125.06331,17
125.07462,18
125.09022,6
133.07648,11
135.08053,19
137.09749,22
137.10979,8
146.03784,7
147.07905,13
148.05435,20
148.0684,13
156.05993,7
156.07292,11
161.09741,46
161.11865,15
163.07496,19
163.10034,5
173.09448,54
173.1212,12
175.07711,23
175.1083,42
175.12935,32
176.08633,19
177.09807,11
177.11203,16
187.10965,14
187.13294,9
188.02303,8
188.08055,14
189.12716,6
199.12279,18
211.10645,18
212.13731,5
213.1293,22
215.14012,16
227.14453,10
241.14889,25
243.16992,8
247.07633,7
249.12897,8
249.14542,11
253.16097,26
253.19888,7
267.13778,10
269.15749,80
269.18002,62
271.16653,157
271.18694,82
271.44923,6
277.1352,10
279.14149,18
280.15668,5
281.15457,49
281.17,46
282.1249,7
282.14439,8
283.17629,25
283.19029,26
284.17301,16
285.21127,22
296.14203,7
296.15996,7
297.15085,104
297.16724,84
298.14829,8
298.17879,5
299.1679,1000
299.25107,24
299.27468,15
299.35431,6
299.39357,8
299.49017,10
299.58564,8
299.65679,5
299.74705,5
299.9035,10
300.13591,8
300.16356,41
300.18878,19
313.17912,29
315.19636,63
315.22402,33

Name: ROSMARINIC ACID
Precursor_mz: 359.0772415
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C18H16O8
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
73.0059,14
123.04326,11
124.06246,13
135.04795,36
135.06,32
136.06375,8
161.02678,1000
161.09073,26
161.32789,7
161.52946,5
162.02709,8
179.03725,74
197.04731,420
198.046,17
223.01965,7
359.0811,350

Name: ROSMARINIC ACID
Precursor_mz: 359.0772415
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C18H16O8
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
72.99272,140
123.04409,26
123.05801,17
132.03358,10
133.02954,18
133.04494,7
135.04651,82
161.02675,1000
161.10609,9
161.2599,6
162.02995,17
162.05558,6
179.03606,198
197.04664,426
197.06349,222
197.11957,9

Name: ROSMARINIC ACID
Precursor_mz: 359.0772415
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C18H16O8
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
72.99235,694
73.00446,347
73.03843,11
73.09836,5
87.02106,17
91.0541,22
93.03473,8
105.0325,16
107.05094,13
107.06152,21
108.03818,15
123.04547,375
123.05868,209
132.02175,127
132.03942,46
132.06034,5
133.0295,936
133.04206,520
133.08993,15
133.40959,8
133.42162,7
133.5501,6
134.03738,22
134.04851,22
135.0453,886
135.05961,398
135.08488,25
135.11856,7
135.18555,8
135.34317,6
135.56967,9
147.03898,10
161.02574,1000
161.1087,5
161.22486,5
161.36174,9
161.86829,7
163.74889,8
179.03542,161
179.048,76
197.05986,16

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
482.30158,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
482.30084,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
79.95797,6
79.9668,6
80.96461,14
106.98019,10
124.0097,15
482.3038,1000

Name: DEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
128.2749,6
391.28848,1000

Name: DEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
345.28123,8
347.32378,6
391.28758,1000

Name: DEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 63
57.03666,36
57.0544,8
69.03489,82
69.0441,44
69.06702,6
109.06722,5
203.4069,5
205.1943,20
217.15602,7
227.20548,5
233.21085,16
247.1694,14
262.99065,12
285.22906,6
287.23367,8
293.23062,13
297.2217,25
297.24324,26
307.25147,18
309.22434,27
311.23418,35
311.26386,9
315.22973,11
315.26942,19
315.291,11
317.25072,17
317.28849,32
317.3061,33
319.33363,6
325.24987,15
327.2719,185
327.29417,133
327.39402,5
329.28632,73
329.47411,8
342.18995,6
343.26291,258
343.28532,122
343.34802,6
344.28225,12
345.28509,714
345.39861,12
345.56676,12
345.67651,6
345.92207,6
346.27118,6
346.29124,15
346.3097,13
346.84676,7
347.29712,290
347.36072,17
347.51387,13
347.54626,13
348.64847,7
353.23803,5
353.28374,18
355.27035,45
373.28697,22
373.32513,6
373.82888,5
389.26398,34
389.28254,42
391.28378,1000

Name: 4-METHYL-2-OXO-PENTANOIC ACID
Precursor_mz: 129.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)C(=O)O
Formula: C6H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
85.06891,47
129.05452,1000

Name: 4-METHYL-2-OXO-PENTANOIC ACID
Precursor_mz: 129.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)C(=O)O
Formula: C6H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
65.3833,875
111.74288,1000

Name: 4-METHYL-2-OXO-PENTANOIC ACID
Precursor_mz: 129.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)C(=O)O
Formula: C6H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
62.12603,1000
62.14176,92
67.01754,402

Name: PALMITIC ACID
Precursor_mz: 255.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
255.23405,1000

Name: PALMITIC ACID
Precursor_mz: 255.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
235.20038,7
237.21997,7
255.23064,1000

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 649.7827759
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
72.00904,12
72.01854,7
126.90554,82
126.91932,42
448.85131,6
522.88395,20
576.77526,6
632.76582,65
649.79369,1000

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 649.7827759
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
72.00892,105
72.01876,68
126.90487,1000
126.91807,508
126.97804,23
126.99123,10
253.80487,6
254.8126,8
350.97825,7
398.84198,6
448.861,47
477.88332,14
478.89133,21
478.92687,10
505.85704,34
521.88013,12
521.92376,6
522.88548,57
576.77895,23
632.76509,405
632.95641,7
633.75574,6
633.79943,6
649.79237,561

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 649.7827759
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.00877,40
72.01921,21
126.90562,1000
126.91991,539
448.8623,32
505.86314,13

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 145.0771223
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.02304,7
130.05719,18
144.06856,19
144.08644,8
145.07682,1000

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 145.0771223
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.01687,13
41.02291,18
118.06697,8
130.05548,33
143.06068,94
143.07594,49
144.07209,187
144.13282,6
145.07862,1000

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 145.0771223
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.03439,21
52.03067,125
64.0193,201
115.02905,127
115.05024,32
128.04997,162
131.05833,242
131.08387,86
143.06121,1000
143.07416,787
144.06989,923
144.13063,14
144.8435,26
145.07507,381

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 215.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
169.1612,10
197.15388,6
215.16468,1000

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 215.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
167.14739,7
169.16122,165
197.15642,57
213.15103,26
215.16785,1000

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 215.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 56
30.87834,25
34.99476,77
35.00908,19
41.00336,175
41.00966,216
42.37614,7
43.0261,351
43.38421,23
44.99843,562
45.00593,444
45.0199,37
45.03381,16
46.02338,14
54.01084,333
54.02723,65
54.0476,6
54.17287,25
54.29571,12
54.72418,24
54.82963,33
55.01844,1000
55.03018,452
55.04088,49
55.06104,7
55.27068,22
55.38167,29
57.03459,93
57.04391,78
59.01378,49
60.99224,225
61.01893,34
71.01276,71
80.58972,36
80.60532,21
83.04781,195
85.44549,9
92.38531,14
104.31442,78
113.57593,10
139.11202,41
141.09101,33
141.12788,68
141.58685,27
144.35847,273
144.39982,27
157.5395,6
159.77184,6
167.13848,159
167.18506,9
167.84825,22
169.16086,241
169.1745,145
169.22422,9
169.26491,12
177.1306,47
189.03663,23

Name: LINOLEIC ACID
Precursor_mz: 279.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
Formula: C18H32O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
279.16407,5
279.23579,1000

Name: LINOLEIC ACID
Precursor_mz: 279.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
Formula: C18H32O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
71.02726,19
81.03664,24
81.0521,6
259.49746,13
261.22258,36
279.23251,1000

Name: LINOLEIC ACID
Precursor_mz: 279.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
Formula: C18H32O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
33.82057,60
95.05555,580
95.06661,1000
95.12084,20

Name: RETINOIC ACID
Precursor_mz: 299.2016541
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Formula: C20H28O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
39.00461,11
53.89893,16
81.07085,21
81.0853,13
113.03522,18
119.0852,33
119.09991,28
175.07386,14
189.16213,26
189.17961,17
239.05761,6
239.07373,9
255.21016,414
255.22753,220
255.25783,28
255.2928,6
255.64279,8
299.19985,1000

Name: RETINOIC ACID
Precursor_mz: 299.2016541
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Formula: C20H28O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
61.30088,9
79.05626,30
79.06452,49
89.02226,16
118.08934,11
119.08604,385
119.09989,305
119.12548,11
119.24345,11
119.43376,10
121.53551,9
130.05927,63
130.08616,9
149.12876,21
149.15628,6
156.20254,8
161.15333,13
211.17107,10
215.18091,13
215.20993,11
227.19869,56
227.25076,5
239.19921,21
240.20825,31
255.20953,1000
255.22822,447
255.27145,20
255.31034,7
255.4239,14
255.46007,7
255.50958,9
255.54655,6
255.62057,5
255.68169,5
255.7646,9
255.84286,13
299.19945,144

Name: RETINOIC ACID
Precursor_mz: 299.2016541
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Formula: C20H28O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
67.0538,700
79.05362,862
79.07105,118
79.18663,23
119.05076,522
119.08464,1000
119.09776,717
119.11496,83
130.03464,21
157.09961,26
157.12466,28
163.41104,46
185.50534,50
213.49124,65
223.14362,217
223.19471,28
225.1617,197
227.19973,126
273.60481,34

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
36.38015,7
51.9339,23
51.94954,5
70.06311,8
71.11728,28
100.66001,5
115.93522,36
116.04982,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
58.18775,23
58.61266,22
67.89277,27
69.25389,7
72.96058,37
75.88031,23
76.1621,8
79.20648,6
83.80536,11
98.02614,172
98.04657,55
99.92498,73
100.11858,30
112.49622,15
116.05059,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
39.91023,177
41.05556,364
41.61411,279
47.65155,1000
55.87326,646
80.82601,385
83.95814,236
87.36846,870

Name: 1-HYDROXY-2-NAPHTHOIC ACID
Precursor_mz: 187.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Formula: C11H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
143.05103,1000
143.11178,34
143.12672,15
144.23304,5
187.04141,796

Name: 1-HYDROXY-2-NAPHTHOIC ACID
Precursor_mz: 187.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Formula: C11H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
143.04958,1000
143.06406,514
143.12627,21
143.1406,10
187.03783,20

Name: 1-HYDROXY-2-NAPHTHOIC ACID
Precursor_mz: 187.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Formula: C11H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.00297,231
41.01433,100
41.02319,15
101.06413,6
115.05353,797
115.06758,300
142.8757,12
143.05261,1000
143.11064,25
143.12506,11
143.22068,24
143.30802,9
143.32467,6
144.04965,77

Name: CHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
407.28292,1000

Name: CHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
345.29484,6
407.23778,6
407.28238,1000

Name: CHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 101
41.00102,20
43.01726,85
43.02571,58
57.0358,45
57.04305,46
69.03331,131
69.04313,91
69.11531,7
69.64014,8
70.04572,12
71.05036,24
71.0586,29
95.05007,86
95.07245,20
96.05229,13
97.06523,28
97.08215,9
123.08453,31
123.0957,51
174.1224,11
193.17386,10
195.17462,9
195.19402,10
199.14739,15
203.14704,24
203.165,11
205.15499,25
205.34858,6
207.17832,24
207.20326,6
215.14027,33
215.16507,9
217.17391,11
223.17185,13
231.1704,37
231.19929,22
233.18971,47
233.20619,26
249.18495,78
249.21555,16
251.19742,117
251.21885,61
259.16255,6
261.222,16
271.20985,44
271.24782,8
273.21693,13
273.2379,11
283.2442,16
283.26538,9
285.21736,13
287.19483,26
287.22193,22
289.21827,241
289.50497,6
291.22861,17
301.22652,10
301.24397,23
301.26428,23
309.21737,41
309.25067,29
311.24137,28
311.28048,6
313.2531,48
313.29012,7
315.23581,22
317.25118,8
323.23128,36
323.2591,26
324.0638,6
325.21589,9
325.25104,46
325.28134,17
327.26357,76
333.46464,6
341.24841,57
341.27069,56
341.43802,6
343.20587,9
343.2701,312
343.33294,14
343.86701,7
345.28101,195
345.34818,6
345.59265,8
345.82753,5
346.31594,5
353.24944,39
353.30939,5
361.26946,15
367.02687,10
367.04646,18
369.27352,5
371.25762,38
371.2997,6
387.24869,22
387.27688,11
389.27685,24
405.25752,15
405.28652,8
407.28248,1000

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
77.04012,46
77.05014,21
103.05594,1000
103.07109,400
103.2005,6
103.29455,8
103.58095,6
147.04496,119

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
77.04005,1000
77.05023,625
77.17085,25
103.05569,668
103.06913,321
103.09348,12
103.25229,21

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
77.04001,1000
77.05929,214
77.77901,63

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
127.10936,6
171.1379,1000

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
111.07962,705
171.13923,1000

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
120.7599,1000

Name: CORTISONE
Precursor_mz: 359.186398
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
125.05849,11
125.07552,5
137.06241,14
137.07478,10
203.10428,10
203.12483,6
301.18005,197
301.19994,117
311.16809,6
329.17812,1000
329.26553,52
329.29139,24
330.18474,15
341.17507,16
341.1942,10

Name: CORTISONE
Precursor_mz: 359.186398
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
57.03551,9
109.06518,31
109.08116,12
123.07973,27
123.09332,13
125.05998,34
125.07229,14
135.07979,12
135.09641,12
136.0527,9
136.06753,7
137.06067,102
149.06124,9
163.07501,7
175.12402,5
179.10636,14
179.12436,7
191.10422,6
203.10546,23
203.12906,7
205.12276,6
257.15357,25
257.1735,11
259.13862,7
271.13367,17
271.15773,8
299.16785,5
301.18477,127
311.16646,77
326.15126,6
326.16921,7
329.17607,1000
329.28745,19
330.17363,20
330.19586,9
341.17417,22
341.19908,12

Name: CORTISONE
Precursor_mz: 359.186398
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 81
43.01765,14
44.99898,6
57.03391,241
57.04664,75
69.03342,10
81.08337,6
94.04297,7
94.05279,14
95.04975,9
97.06555,40
97.07922,15
105.07124,9
107.05033,60
107.06163,23
107.08811,20
107.09813,11
109.06774,248
109.12045,5
111.08439,9
119.0508,32
119.06175,18
121.0624,7
122.03748,156
122.05096,69
122.07409,12
123.04445,65
123.05845,44
123.07993,52
123.09554,25
124.06618,6
125.06255,79
135.04645,24
135.09201,36
136.05441,274
137.06016,1000
137.07519,485
137.13441,10
137.15015,5
137.26042,8
137.27848,5
145.06635,13
146.08827,8
147.08136,34
147.10165,23
148.05206,29
148.07694,5
149.06079,205
149.07643,82
151.07844,17
161.09554,9
162.06618,20
162.09054,9
163.07622,26
163.10393,6
164.0876,15
165.08632,7
175.07649,18
175.1109,28
176.08237,13
176.09494,14
177.05932,5
177.08873,19
188.10106,9
203.12026,10
210.92878,9
213.0958,7
213.10987,6
224.12048,8
256.10747,6
257.15124,13
259.13598,18
269.1485,21
269.18106,6
271.13297,47
279.13424,5
284.15546,7
287.19203,5
311.16008,43
311.2009,10
329.17563,42
329.20231,21

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
43.0186,150
44.99738,72
45.01314,18
71.01422,764
71.10676,6
72.99383,51
73.00335,45
89.02438,74
89.03975,76
89.04923,54
89.06254,13
115.0049,1000
115.05912,25
115.17446,6
115.36482,14
116.01885,19
133.01333,387

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.00328,191
41.01849,41
43.01774,316
43.02766,270
43.044,14
43.17114,29
43.30665,11
44.99683,57
45.7739,8
59.01299,33
71.01609,1000
71.05055,67
71.09129,34
71.11251,12
71.5913,13
72.99478,294
73.00964,92
73.23215,14
87.02138,62
89.02675,75
89.04942,16
114.9994,30

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.00326,1000
41.02139,39
43.0281,565
43.04406,62

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
55.0179,39
55.03089,8
73.02982,1000
73.0641,28
73.08354,8
73.31242,7
99.00881,48
99.02557,16
99.4811,8
117.0201,129

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
55.03078,74
55.06172,7
73.02987,1000
73.04022,592
73.06868,30
73.08354,23
73.17566,46

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
99.94262,1000

Name: CREATINE
Precursor_mz: 130.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.01466,22
55.02058,7
58.03283,7
58.04064,11
88.04045,1000
88.05222,416
88.79384,5
130.06451,12

Name: CREATINE
Precursor_mz: 130.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.01426,226
41.02161,159
41.03508,5
88.04065,1000
88.07506,21
88.28387,19
88.34266,13
88.4897,28
102.06618,22

Name: CREATINE
Precursor_mz: 130.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.01707,823
48.52858,1000
57.7595,589
81.29962,572
86.37559,417

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
63.96476,17
63.98337,7
72.00874,516
72.01977,215
91.05567,71
91.08716,6
103.0555,510
103.06575,315
103.10795,12
103.23593,6
103.73456,10
146.84542,5
147.04503,1000
147.0609,515
147.10882,10
147.26309,7
147.28452,9
147.31684,6
147.36125,7
147.40603,13
147.55003,8
147.57846,6
164.07171,686

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
34.64808,32
72.00823,736
72.02049,447
72.03863,31
72.22166,35
91.05731,108
91.73735,19
103.05581,1000
103.06877,852
103.12365,8
103.20436,18
103.22443,7
103.30212,16
147.04569,258
147.06045,167
147.15299,16

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99949,360
42.01231,43
72.00997,1000
72.02747,177
72.03673,43
77.03777,674
77.05475,165
90.10527,17

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
63.96476,17
63.98337,7
72.00874,516
72.01977,215
91.05567,71
91.08716,6
103.0555,510
103.06575,315
103.10795,12
103.23593,6
103.73456,10
146.84542,5
147.04503,1000
147.0609,515
147.10882,10
147.26309,7
147.28452,9
147.31684,6
147.36125,7
147.40603,13
147.55003,8
147.57846,6
164.07171,686

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
34.64808,32
72.00823,736
72.02049,447
72.03863,31
72.22166,35
91.05731,108
91.73735,19
103.05581,1000
103.06877,852
103.12365,8
103.20436,18
103.22443,7
103.30212,16
147.04569,258
147.06045,167
147.15299,16

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99949,360
42.01231,43
72.00997,1000
72.02747,177
72.03673,43
77.03777,674
77.05475,165
90.10527,17

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 196.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
42.00632,71
72.01073,219
72.02083,148
74.03557,102
74.04968,11
86.03886,19
103.92126,13
107.24195,5
109.03004,17
110.03091,58
122.03675,266
122.05091,111
122.08444,7
122.1813,7
123.0593,63
134.06114,21
134.07318,18
134.5179,11
134.64476,15
134.95172,25
135.04426,768
135.05927,601
135.0871,20
135.12141,5
135.29178,22
135.33544,6
135.53375,12
152.06899,169
152.08791,110
152.25649,19
152.44817,20
153.18706,9
157.16538,7
179.03561,423
179.05268,229
179.13026,19
179.50948,16
196.06306,1000

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 196.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
72.00757,146
72.02114,88
72.16861,23
74.02579,175
74.03659,227
79.05337,9
107.05149,127
107.06621,58
107.45107,20
109.02957,623
109.04479,272
109.07449,13
117.03634,83
117.06186,14
121.02768,66
121.04695,22
122.0361,509
122.05346,310
122.43495,7
123.04958,134
123.10863,6
134.03691,313
134.07586,44
134.0933,15
135.00874,26
135.04533,1000
135.059,443
135.32873,15
135.35984,16
135.3793,12
135.82519,9
152.07959,28
152.10511,14
179.03395,71
179.06978,17

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 196.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
65.04297,124
65.06078,25
69.99185,298
74.02513,410
74.03446,221
79.08891,31
81.0325,376
89.04479,412
93.03431,1000
93.06847,87
93.12137,22
107.01176,137
108.01919,358
108.03406,272
109.02958,474
109.0441,374
109.07426,17
109.20799,51
109.27759,20
109.46294,47
121.04738,149
122.03724,219
122.35538,27
134.03556,415
134.06111,134
134.07752,26
135.04471,350

Name: GUANOSINE
Precursor_mz: 282.0843925
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
108.03115,6
133.01609,21
150.04195,893
150.05602,520
150.12179,6
282.08736,1000

Name: GUANOSINE
Precursor_mz: 282.0843925
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
107.03685,9
108.02243,27
108.03295,13
133.01585,118
133.02859,81
134.02066,8
150.04198,1000
150.05602,501
164.05343,6
192.06679,7
282.08878,43

Name: GUANOSINE
Precursor_mz: 282.0843925
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
41.02177,14
42.00835,15
59.01645,6
59.02421,11
64.00576,11
66.01105,56
66.02025,53
66.03137,6
71.02487,10
78.00959,31
78.02211,22
80.02526,102
80.03637,54
81.02104,7
82.04043,43
82.05353,34
105.01979,54
106.02645,28
106.04212,14
106.0574,5
107.03725,197
107.07615,6
108.0202,1000
108.03247,413
108.07461,11
108.21583,9
108.23362,12
108.25342,7
108.29509,6
108.37466,10
109.48086,6
109.83798,6
121.05437,27
133.01576,997
133.02892,513
133.07605,17
133.55844,5
133.63469,7
144.04987,10
150.04287,487
243.94197,8

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 306.0496604
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
78.95762,401
78.96852,204
96.96715,167
96.98147,107
110.03323,35
110.04733,18
136.04875,9
176.99458,42
177.00882,32
195.00582,188
245.02981,10
263.04286,52
263.0605,42
306.05035,1000

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 306.0496604
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
78.95759,1000
78.96867,478
79.0045,21
79.0155,7
79.07634,7
79.24057,7
96.96832,468
96.98019,194
97.02071,8
110.03403,229
110.04564,87
150.97766,23
176.99491,84
177.01018,72
195.00497,306
195.02088,167
195.31098,6
245.03095,7
263.04408,15
306.05115,60

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 306.0496604
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99626,45
42.00658,13
62.96584,5
62.97406,7
67.02886,9
78.9575,1000
78.96877,476
79.00475,22
96.96721,192
96.98015,95
110.03414,105
110.05082,41
194.99981,12

Name: ISOCITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
57.04506,10
67.01995,38
67.02815,19
67.04062,6
72.99361,214
73.00425,155
73.03064,130
73.03918,86
85.02907,438
85.04106,224
85.0769,8
85.52684,5
99.00702,21
99.02765,7
101.02257,47
101.04023,16
103.05502,12
111.00788,1000
111.02276,472
111.0635,15
111.07668,8
111.50033,8
111.61349,12
117.01839,365
117.03263,170
117.07687,9
122.00453,9
129.01762,161
129.03625,58
130.02028,15
154.99934,131
155.29471,13
173.00782,511
173.02323,171
191.02024,286

Name: ISOCITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
39.04026,15
41.03963,134
41.04901,71
55.02768,23
57.03473,209
57.04496,58
67.01972,112
72.99296,901
73.03048,1000
73.05773,28
73.15791,15
73.35422,12
83.01503,96
83.03234,28
85.02916,693
85.04084,239
85.12256,7
85.15468,6
99.01051,41
101.03746,90
103.34097,15
111.00935,931
111.06426,16
111.14166,15
111.15998,6
111.26993,6
117.02146,185
117.03234,138
129.01943,50
129.03247,56
154.27698,7
154.99914,21
155.01593,20
155.31897,8
173.00556,33
175.76009,12

Name: ISOCITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
39.03045,143
41.03884,61
44.99912,1000
45.00702,492
45.02955,23
45.03421,35
55.78547,13
57.03595,446
57.04426,502
57.0542,60
57.0657,8
67.01821,499
67.03496,125
67.04634,20
72.99156,75
73.03046,850
73.04119,375
73.07416,19
73.11331,37
76.70424,28
85.02961,384
85.04949,66
111.04372,22
111.0721,26

Name: HOMOSERINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
42.03343,195
42.05583,11
43.02093,152
43.03731,26
55.0182,314
55.03085,221
55.04119,20
72.02102,49
74.06129,97
99.00855,481
99.02803,133
99.04154,26
100.04163,362
100.0537,273
100.07926,20
116.06018,50
118.05067,1000

Name: HOMOSERINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
34.52788,267
34.53392,611
42.051,33
55.01988,1000
55.03615,168
72.04417,177
92.03732,381
96.37601,105
100.05744,366

Name: HOMOSERINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
38.13792,60
44.29894,77
46.84311,134
65.01385,1000
65.27409,38
71.12727,23
100.06091,46

Name: ASPARAGINE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
41.99814,359
42.00678,150
42.03274,5
44.01435,16
44.02216,9
58.02944,182
58.03944,111
70.03031,485
70.04073,262
71.01482,48
71.02525,148
72.00902,177
72.0195,115
72.0428,5
85.03953,15
85.05384,6
87.05695,19
87.0669,15
95.02493,184
95.03709,103
96.00783,16
113.03549,601
113.04874,327
113.09138,9
114.01994,1000
114.03296,491
114.07733,17
114.21855,5
131.0482,214

Name: ASPARAGINE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
41.00433,36
41.01205,34
41.99808,1000
42.00663,408
42.03313,16
44.01399,23
44.02768,6
44.99899,22
45.01078,7
58.03056,307
58.0403,161
58.06992,7
70.03035,212
70.04,161
71.01359,13
71.02549,74
71.03674,33
72.00911,289
72.01929,136
87.05721,5
95.02484,66
95.0475,10
97.01737,16
113.03563,47
113.04984,34
114.01983,91
114.03306,51
131.04515,7

Name: ASPARAGINE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.00251,244
41.01226,116
41.9987,1000
42.00658,559
42.03323,18
42.05347,10
42.08046,13
42.11434,20
42.16651,15
42.26331,9
52.0209,14
52.02837,21
55.37805,5
69.00959,38
69.03846,5
101.23929,14
112.78539,8
118.49884,8

Name: VALINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
62.31282,5
99.14187,9
115.92545,15
116.07146,1000

Name: VALINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
34.13693,24
108.70432,21
109.89597,38
116.07074,1000

Name: VALINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
30.70896,409
99.92291,1000
99.94624,335

Name: PYRIDOXINE
Precursor_mz: 168.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
53.0486,17
92.04947,48
107.03663,58
107.05405,26
108.04817,48
108.0705,7
120.06038,11
121.05262,32
121.06555,18
122.06098,458
122.07606,186
122.30252,7
122.32337,7
122.58101,6
122.84857,8
135.03471,28
138.05658,155
138.07106,99
138.09439,8
138.24144,8
150.05767,1000
150.13859,6
150.26966,8
150.30174,11
166.04973,287
166.06732,106
166.09182,15
168.07022,266

Name: PYRIDOXINE
Precursor_mz: 168.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
92.06143,34
92.7736,10
93.03152,20
94.06674,17
107.03611,227
107.05484,95
107.10836,12
108.04596,522
108.05747,280
110.06273,150
110.08545,33
121.05385,103
121.0658,108
121.08127,14
121.6057,14
122.06227,1000
122.4596,14
122.63778,14
122.65798,8
123.03061,40
135.03715,78
135.04646,77
136.05198,18
138.05627,80
138.07322,49
148.03943,35
149.06029,49
150.05765,223
150.08024,107
150.19525,13
150.38662,21
166.05213,68

Name: PYRIDOXINE
Precursor_mz: 168.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
39.02468,305
39.03592,159
40.01907,98
53.03873,274
53.06632,26
65.00487,60
92.04892,111
106.03248,171
108.04362,1000
108.06441,235
108.08358,28
121.08981,12
122.04296,70
136.05603,41

Name: TYROSINE
Precursor_mz: 180.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.99746,127
42.01053,37
72.00851,201
72.02267,43
74.03735,57
93.035,202
93.05928,17
104.21898,13
106.04149,145
107.04847,249
107.10402,12
119.05197,626
119.07596,101
119.09047,20
136.07436,152
163.04144,1000
163.19071,7
163.47022,26
180.0673,827

Name: TYROSINE
Precursor_mz: 180.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
37.97919,15
41.99718,103
70.00089,24
72.00844,350
72.0201,224
72.03279,27
74.02433,85
74.03436,224
93.04704,27
106.04041,38
119.05194,1000
119.07369,149
119.11245,21
180.06822,100

Name: TYROSINE
Precursor_mz: 180.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
134.39124,1000

Name: DAMP
Precursor_mz: 330.0608938
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
78.95887,293
78.97036,114
96.96927,66
96.98307,24
134.04753,144
176.99666,52
177.0111,34
195.00635,287
195.02212,160
214.06977,7
330.06216,1000

Name: DAMP
Precursor_mz: 330.0608938
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
78.95901,1000
78.97048,499
79.00668,15
79.07193,6
79.21072,7
96.97077,275
96.98188,155
97.21579,6
134.04762,588
134.06172,311
134.09072,14
134.10929,6
144.02963,13
150.97664,37
151.00108,18
168.98959,8
176.99662,278
195.00726,557
214.07058,38
214.08507,19
312.04888,15
330.05857,72

Name: DAMP
Precursor_mz: 330.0608938
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
61.75763,6
62.96614,9
62.97388,14
65.01328,9
78.95959,1000
78.97027,562
79.01922,6
79.25641,5
92.02427,38
96.96944,443
96.98163,217
97.02085,7
107.03534,89
107.051,53
117.0211,6
134.04715,676
134.06418,245
134.10799,10
135.04963,28
135.06747,17
144.02923,5
160.0626,42
160.07989,40

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
72.00941,165
72.02101,143
72.04098,8
72.05054,5
107.06183,51
107.07621,41
150.06767,23
151.05122,323
151.07849,33
151.0986,6
151.1166,7
151.16348,10
151.34151,6
168.07739,1000

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
33.61309,56
66.4404,91
72.01107,542
72.01923,520
107.06255,1000
107.40182,65
151.05192,379
151.06525,351
151.3944,36
166.05792,236

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
121.05835,1000

Name: LEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
35.0134,8
84.08089,65
84.09551,23
130.08764,1000

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEWJPZIEWOKRBE-LWMBPPNESA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.0121,47
43.01786,406
43.02644,171
43.03999,29
43.05171,7
43.25176,11
45.00845,91
59.01303,303
59.02453,149
59.04033,19
59.14411,10
72.99292,445
73.00285,278
73.03903,18
73.04794,9
75.00974,138
75.01834,191
87.00887,1000
87.01931,462
87.05771,18
103.01718,197
103.04803,7
105.01641,70
105.02964,80
131.16386,11
149.00941,819

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEWJPZIEWOKRBE-LWMBPPNESA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.00985,208
43.01885,704
43.03225,173
44.99784,156
45.01079,67
56.9993,362
57.00723,308
59.01409,612
59.02865,142
59.17483,30
72.99408,1000
73.01015,291
73.02725,28
75.00955,43
75.02129,106
75.19306,14
87.00874,510
87.02246,204
87.04385,25
87.22583,17

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FEWJPZIEWOKRBE-LWMBPPNESA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.00319,426
41.20365,172
43.03033,801
45.00007,708
45.00612,1000
45.01545,136
59.98128,183

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
37.45847,7
59.01413,82
74.01938,49
78.03699,20
78.05841,7
98.02144,65
98.04453,19
98.06131,78
98.07538,28
99.04482,257
99.07953,13
116.07253,705
116.08478,629
116.1263,14
116.14987,6
116.1912,7
116.2474,29
116.58485,9
142.05095,734
142.07155,272
142.09411,26
142.71287,16
160.0617,1000

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
59.01227,338
70.06683,752
70.08477,175
73.03012,116
98.06002,160
116.08305,509
142.04704,1000
142.06787,504
142.08418,53

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
50.70847,34
55.54768,22
62.91775,38
73.28283,132
80.9653,1000
80.9865,197
88.03911,69
89.23983,165
90.97242,714
90.99151,317
91.0114,47
95.91257,77
104.35647,95
122.4579,81
126.14622,47
133.99861,73

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
32.17418,252
58.49697,980
80.97636,1000
85.40175,111
100.02654,375
106.3799,275
111.46064,71
129.71788,92

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
37.79322,157
78.38117,105
89.32849,551
99.92572,1000

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
50.70847,34
55.54768,22
62.91775,38
73.28283,132
80.9653,1000
80.9865,197
88.03911,69
89.23983,165
90.97242,714
90.99151,317
91.0114,47
95.91257,77
104.35647,95
122.4579,81
126.14622,47
133.99861,73

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
32.17418,252
58.49697,980
80.97636,1000
85.40175,111
100.02654,375
106.3799,275
111.46064,71
129.71788,92

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
37.79322,157
78.38117,105
89.32849,551
99.92572,1000

Name: 3-DEHYDROSHIKIMIC ACID
Precursor_mz: 171.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES: C1C(C(C(=O)C=C1C(=O)O)O)O
Formula: C7H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
43.01746,37
43.02781,18
53.03919,81
53.04914,26
59.01354,31
59.02379,22
65.03979,17
65.04991,23
67.01786,17
69.03471,62
69.04718,48
71.01322,31
71.0273,14
71.05162,9
81.03434,170
81.04514,60
85.03025,13
85.04245,10
86.0001,9
91.01777,12
91.03457,8
99.06182,8
108.02079,29
108.03237,16
109.02993,622
109.04213,410
109.06984,16
111.00758,7
111.02081,6
127.04017,1000
127.05383,544
127.11236,14
127.21869,5
127.41008,6
127.47681,7
127.51208,5
127.59042,5
152.98049,12
153.01679,11
171.03039,166

Name: 3-DEHYDROSHIKIMIC ACID
Precursor_mz: 171.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES: C1C(C(C(=O)C=C1C(=O)O)O)O
Formula: C7H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
41.00244,17
43.01951,42
43.03049,13
44.99951,12
53.03994,231
53.04805,133
57.03637,26
59.01384,59
59.02425,37
65.00213,34
65.01475,10
65.04187,39
65.06083,7
67.02946,20
69.03601,85
69.0574,7
71.01297,26
71.0276,11
71.04899,21
71.06264,11
80.02331,10
80.03885,9
81.03437,397
81.04621,164
81.44401,5
91.01862,56
91.03288,17
97.02814,6
107.01244,26
108.02086,185
108.03386,89
109.0297,1000
109.04232,544
109.0841,19
109.23035,11
109.24663,7
109.27025,5
109.72112,7
111.02371,18
127.04097,134
127.05265,56

Name: 3-DEHYDROSHIKIMIC ACID
Precursor_mz: 171.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES: C1C(C(C(=O)C=C1C(=O)O)O)O
Formula: C7H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
41.0113,101
41.22385,8
51.02747,110
51.0455,14
53.04011,590
53.05574,87
53.06634,13
59.01366,42
63.02248,120
63.03627,126
63.05671,9
65.00476,203
65.01328,225
65.03879,159
65.05806,23
65.48292,23
67.02101,229
67.02914,225
69.03373,229
69.04782,50
69.0716,5
79.01848,39
80.03893,42
81.03636,309
81.04914,127
81.0681,17
81.10565,6
84.01686,68
84.03594,8
91.01829,145
91.03457,41
108.02146,1000
108.03317,468
108.07475,7
108.1,9
108.15473,41
108.70427,12
108.82386,14
109.0283,727
109.04584,217
109.08459,9
109.11407,29

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
65.99783,5
122.0359,31
122.04787,15
164.03369,92
164.04849,60
179.05729,1000

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
38.01561,5
65.99897,96
67.03205,15
68.01463,5
79.01746,81
79.02985,60
79.04141,10
92.02514,10
94.04131,173
94.05326,108
94.07678,12
107.0129,44
107.03583,11
120.02115,5
122.03575,724
122.04828,346
123.04045,6
135.00717,110
135.02211,75
135.03924,23
136.03846,73
136.05264,43
164.03594,1000
164.10072,33
164.24715,5
164.45794,8
164.5146,6
179.05726,607

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 54
38.00349,151
38.01102,64
40.01884,63
41.99817,145
42.0066,85
42.0197,12
55.03731,71
55.04907,9
65.01423,53
65.02618,29
65.99828,1000
66.00939,421
66.04224,15
66.05129,7
66.07948,8
66.11056,7
66.20949,7
66.23494,12
66.24908,10
67.03143,82
67.04055,116
67.0522,11
79.01829,586
79.02879,363
79.07676,5
79.18306,5
79.22326,8
79.28885,6
92.02569,101
92.03726,85
94.04055,305
94.05533,117
95.02326,33
95.03941,8
107.01179,295
107.02562,163
107.06426,5
108.02179,45
108.04584,6
109.02789,46
109.0497,6
110.42679,6
121.03169,14
122.03696,70
122.05051,95
133.01289,9
133.03093,7
135.00602,108
135.02901,79
135.04823,61
135.18617,7
136.05582,25
164.04042,36
164.42893,16

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 189.0880809
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
72.00652,32
72.02688,6
72.04336,23
72.05626,32
73.04352,42
73.0628,6
82.06632,17
82.07562,25
82.08822,6
86.03558,18
108.04999,30
111.06035,52
126.05613,33
126.08342,6
127.08773,69
127.10188,33
128.07243,310
128.0847,180
128.14502,7
145.09524,43
145.11569,16
171.07713,152
171.10172,60
172.06134,37
172.08041,35
189.08838,1000

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 189.0880809
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
42.02194,10
43.01795,149
43.03265,34
67.06623,263
68.04864,134
68.07961,19
72.00845,882
72.02147,328
72.03355,49
72.07997,17
72.72162,23
74.02242,116
74.03737,103
74.04932,23
81.01183,83
85.04245,197
85.06349,19
111.04653,821
111.06866,210
111.39957,14
126.0556,73
128.07572,1000
128.13693,14
143.08049,283
143.10475,74
143.11874,12
145.12917,16
171.07539,99
171.10622,18
171.47033,25
189.09428,225

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 189.0880809
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
67.10323,52
69.03271,746
72.02397,1000
74.02375,883

Name: DEOXYCYTIDINE
Precursor_mz: 226.0833299
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99835,113
42.00666,58
66.03519,6
67.03116,14
67.04061,13
68.99655,33
93.04587,184
93.05661,92
95.01569,5
110.03617,1000
110.04922,471
112.05318,38
112.98555,80
112.99963,28
135.05796,30
136.05107,9
226.08249,34

Name: DEOXYCYTIDINE
Precursor_mz: 226.0833299
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99827,278
42.00672,145
50.00316,6
59.01405,17
59.02396,17
66.03563,28
66.04547,22
67.0306,137
67.04068,74
68.99628,82
69.00626,32
93.04582,316
93.05854,127
94.03025,7
110.03661,1000
110.04885,506
111.0392,10
112.98567,46
112.99832,24
117.04717,6
135.05689,42
135.07249,15

Name: DEOXYCYTIDINE
Precursor_mz: 226.0833299
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
40.01937,149
40.02694,63
41.99807,1000
42.00678,432
42.03325,32
42.20238,6
50.00487,26
50.01789,8
56.99699,11
59.01438,113
59.02904,25
65.01504,22
65.02444,21
66.03481,382
66.04587,168
67.03028,576
67.04123,226
67.07462,10
68.9958,519
69.00666,269
69.03868,8
73.02822,9
92.03873,10
93.0459,69
93.05853,54
110.03576,126
110.04855,50
110.49428,6
146.35751,6

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 258.038427
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
78.95973,151
78.97455,49
79.09228,6
79.16763,18
79.53892,6
96.96901,1000
96.98102,471
97.0187,7
97.03213,8
97.10403,7
97.18965,6
97.33356,8
97.44677,6
97.7214,10
138.98196,13
138.99032,14
168.99464,42
199.00474,366
199.07967,6
240.02837,300
240.15668,11
240.31304,21
240.711,8
241.17447,18
258.03954,560

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 258.038427
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
78.95906,647
78.97017,277
79.00671,13
96.96917,1000
96.98156,432
97.02179,14
97.10403,7
97.2448,5
97.37474,6
111.02109,20
138.9795,21
139.0026,7
241.06764,18

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 258.038427
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
62.9679,24
62.97556,51
78.95947,1000
78.97031,577
79.00428,10
79.01619,7
79.04708,9
79.09962,10
79.15161,6
96.96888,295
96.98294,96
97.00133,15

Name: GUANIDINEACETIC ACID
Precursor_mz: 116.0465505
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.0156,25
55.03071,95
55.0405,32
74.0248,1000
74.03504,511
74.06917,17
74.07951,5
116.0467,18

Name: GUANIDINEACETIC ACID
Precursor_mz: 116.0465505
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
40.00761,44
40.02009,20
41.01568,198
41.02451,79
41.0406,6
55.03085,321
55.04046,164
55.06083,10
74.02514,1000
74.03508,558
74.08042,6
74.24386,12
74.26147,8
74.35361,5

Name: GUANIDINEACETIC ACID
Precursor_mz: 116.0465505
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
39.85539,16
40.00757,618
40.0165,347
40.02463,57
41.01443,1000
41.0234,719
41.0399,26
41.44505,10
53.01868,179
53.02635,339
55.03368,149
74.02834,254
74.03702,323
74.55823,40
91.71107,26
99.48309,23

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
49.62024,55
54.21369,42
78.95892,298
80.21498,42
272.9777,113
273.00131,20
290.94886,446
339.06232,315
339.10139,142
346.53928,29
357.10471,84
407.9955,710
408.02501,548
408.05371,158
408.24365,81
408.3205,103
408.98803,488
409.02301,183
409.85019,41
419.0271,451
419.04955,334
423.39983,51
426.00664,1000
426.04259,286
426.35817,53
427.0327,323
428.89475,29
468.29847,42
511.84433,19
551.68777,77
616.18766,84
632.0307,140
632.70356,74
668.16798,71
678.15851,192
678.21194,51
686.1081,584
686.13615,461
686.17179,58
687.54698,45
688.53141,98
695.1106,86
695.15807,19
695.43448,123
695.46962,23
698.04837,516
698.13437,24

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 109
78.95677,627
78.97178,258
78.98559,19
79.31495,19
87.00739,53
134.04983,33
158.92068,223
158.93763,90
158.96565,14
159.0533,9
159.07959,7
261.01505,32
272.94973,65
272.96669,81
273.95513,68
288.98153,44
290.95434,96
290.98962,32
321.05949,27
328.03945,146
328.0711,60
328.45921,14
329.04112,20
346.04186,180
346.0865,56
346.69455,21
349.13817,12
357.08019,60
401.02952,9
406.99444,12
407.07857,5
408.00538,755
408.11934,6
408.23624,18
408.38458,21
408.55225,6
408.70653,12
408.99951,185
409.03927,35
419.0335,424
419.05166,314
419.09941,16
419.29845,6
419.62381,7
420.12416,40
426.00545,1000
426.12902,7
426.43253,9
426.48726,8
426.87487,11
427.00726,223
427.0337,171
427.06157,20
427.80179,21
427.85747,7
428.01934,91
437.05575,163
437.09456,54
437.69778,5
487.96615,23
488.00155,7
488.95385,28
505.97641,141
506.01969,79
520.53679,36
552.04701,79
552.12044,10
552.56267,67
557.0556,45
566.11346,12
590.0235,27
590.04939,37
590.37863,17
592.05883,97
592.10235,16
597.19838,63
597.22064,88
601.04661,57
601.10177,83
601.58507,44
618.00276,25
631.04075,127
648.55573,7
649.11026,55
649.14614,6
649.50916,6
652.48639,6
658.58236,31
658.61803,8
668.09636,203
668.14986,44
668.7072,18
679.14979,20
686.10862,246
686.14355,161
695.14944,34
695.2129,6
696.13434,39
696.16627,33
697.53635,72
697.56998,41
698.05352,109
698.11359,28
698.14813,9
698.55261,142
698.57425,103
698.61648,33
698.7283,9
698.99311,10

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 157
78.95789,567
78.96987,228
79.00518,7
79.06522,9
80.96079,10
96.97033,20
107.03465,5
134.04512,153
134.05825,108
142.94357,11
150.98272,18
158.92215,292
158.93576,184
174.97627,41
174.99141,33
175.0102,7
176.93368,52
176.94601,41
193.00937,13
208.05725,13
214.02938,10
236.93366,5
238.90699,11
242.97975,15
254.94212,17
254.95922,7
261.0089,35
270.9944,29
272.94902,180
272.9676,106
273.94946,13
279.06675,10
279.10381,6
289.00128,10
290.95874,29
310.02511,24
310.06576,8
321.05395,16
322.93871,14
328.03371,198
328.05856,117
328.10333,6
329.0307,29
329.06264,8
330.04482,11
335.90302,8
339.0707,241
340.08775,7
346.04577,38
346.08654,7
347.04138,13
347.07497,16
350.93925,13
350.95497,13
352.90948,10
352.9405,7
357.07858,27
357.10513,13
385.06602,18
387.04131,8
387.06143,15
389.98629,17
390.01394,7
401.02748,48
401.07124,14
408.00261,1000
408.10435,12
408.17311,8
408.49782,7
408.53143,7
408.72945,9
408.8407,5
408.99651,76
409.02849,42
409.25521,8
410.01482,20
418.02286,25
418.06823,10
419.03356,550
419.20584,6
419.56227,8
419.61857,12
420.02533,13
426.01147,399
426.46586,5
427.0142,61
427.47102,9
433.08675,10
437.04013,112
437.07577,64
438.43245,7
468.09193,6
468.11028,8
469.94831,20
469.97573,15
485.11095,12
485.14882,17
486.10737,20
486.15061,17
487.10749,14
487.95998,59
488.6765,7
497.08639,6
497.10879,12
504.12218,12
505.95991,20
505.99859,6
507.01074,13
510.05718,26
510.08699,14
513.10746,24
513.15073,6
516.51113,12
533.06986,17
551.56691,25
552.08231,18
557.0359,13
565.08785,5
566.07627,7
584.08015,13
590.02074,9
591.55315,10
597.15079,21
597.19615,8
598.1646,15
613.01806,17
615.146,7
616.16191,37
616.19953,19
617.16011,5
618.01865,19
618.0619,7
619.15328,5
631.03607,37
631.07881,11
668.1087,21
668.152,10
669.12873,6
677.12309,27
677.15877,21
678.13095,31
678.17515,13
679.11168,12
679.16164,12
680.09639,6
680.12703,9
681.98186,5
686.12099,356
686.27192,5
687.10969,5
687.60166,10
695.13204,44
696.13903,25
697.11462,20
697.14075,36
697.182,10
698.12551,8

Name: 3-(4-HYDROXYPHENYL)PYRUVIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
37.1062,12
59.02424,54
91.05099,5
93.03686,9
107.01776,33
107.05144,1000
107.09235,14
179.03755,96

Name: 3-(4-HYDROXYPHENYL)PYRUVIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
57.03625,222
59.0135,1000
80.05837,680
80.07914,168
93.03372,757
93.05142,327
107.07616,58
108.04778,903
108.0818,48
135.04442,491
147.0557,429
149.03455,126
151.02232,122
159.88632,174

Name: 3-(4-HYDROXYPHENYL)PYRUVIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
59.10967,27
79.06857,534
81.15246,65
105.29644,176
116.03744,1000

Name: INDOLEPROPIONIC ACID
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
59.01362,1000
59.02343,522
116.04947,199
116.06386,84
116.10634,8
142.06487,19
142.08,11
144.08197,109
188.07018,390

Name: INDOLEPROPIONIC ACID
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.00336,14
41.01035,13
59.01328,1000
59.02258,492
59.06338,26
59.07178,12
116.04979,259
116.06306,131
116.10576,8
142.06508,61
142.07913,36
144.08085,44
144.09552,22
170.06413,6

Name: INDOLEPROPIONIC ACID
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
39.0221,53
39.03947,6
39.08716,9
39.4291,14
39.44437,6
40.01787,38
40.02929,17
41.00231,758
41.00976,355
41.2588,17
59.01314,1000
59.0218,394
59.0646,6
60.82472,24
116.0506,987
116.06294,584
116.10747,20
116.12231,5
116.18246,10
116.22742,6
116.33984,9
117.06396,7
142.06431,268
142.0781,148
142.10752,13
142.40279,9

Name: 3-HYDROXYINDOLE
Precursor_mz: 132.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)O
Formula: C8H7NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99962,19
77.0402,288
77.04947,144
104.04915,122
104.06427,60
131.03692,264
131.05259,91
132.04494,1000

Name: 3-HYDROXYINDOLE
Precursor_mz: 132.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)O
Formula: C8H7NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
77.03978,1000
77.04955,438
77.10939,5
77.19279,6
77.28953,20
77.30176,5
77.76995,8
90.04572,20
118.0299,24
131.03734,479
131.05016,262
131.19543,14
132.04622,529

Name: 3-HYDROXYINDOLE
Precursor_mz: 132.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)O
Formula: C8H7NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.99748,1000
42.0129,124
131.03214,147

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
59.0137,1000
59.02275,634
59.17588,7
59.19459,12
59.38994,6
59.4239,12
71.01412,313
71.0238,189
71.05904,8
71.15868,9
73.02706,42
85.03838,11
89.023,394
89.03853,111
89.44262,10
101.02483,55
101.03569,62
102.79328,11
113.0211,66
118.47244,5
119.03697,118
119.05985,19

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
55.02139,30
55.02752,32
56.99674,139
57.01457,29
57.29158,14
59.01359,1000
59.02245,514
59.06448,5
59.50112,7
59.93213,6
71.0135,346
71.02403,174
71.05882,9

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
43.0207,118
43.03659,25
55.0301,48
57.03823,9
59.01319,1000
59.03764,34

Name: TURANOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 49
59.01406,85
59.02337,49
71.01388,95
71.02414,46
73.03009,11
84.01462,9
85.02941,29
85.0425,9
87.00848,26
87.01818,14
89.02422,660
89.0362,292
99.04544,6
101.02461,225
101.03733,112
107.03361,38
107.05472,6
113.025,162
113.03616,82
119.03464,332
119.04805,155
125.02362,40
125.03868,13
131.03476,54
131.04884,36
133.04865,6
139.04331,12
143.0364,64
143.05051,51
149.04468,56
149.06118,20
159.02734,7
161.04551,295
161.06152,145
162.04707,6
179.05616,1000
179.07097,572
179.12727,12
181.07794,8
209.07185,7
221.06663,240
221.0832,131
232.98029,9
251.07439,13
280.11129,6
281.08899,17
281.11008,10
305.09062,10
323.09432,13

Name: TURANOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
43.01802,9
57.0348,10
57.04448,5
59.01367,437
59.02258,176
71.01373,254
71.02446,120
73.02904,16
73.03959,7
85.02925,44
85.04037,20
87.00856,6
89.02445,1000
89.0362,474
95.01388,25
95.02637,12
97.02928,6
97.04187,5
101.02403,201
101.03681,91
113.02427,411
113.03695,205
119.0347,368
119.04815,171
125.02406,7
125.03859,5
131.03502,24
131.04816,13
143.03455,23
143.04788,11
149.04601,23
161.04559,55
161.06121,24
179.05491,54
179.07111,23
221.069,44
251.08119,5

Name: TURANOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
41.00305,9
43.01876,44
43.02656,17
44.99801,21
45.0061,11
51.02377,16
51.03292,8
55.01873,42
55.02797,21
56.99754,11
57.03456,51
57.04406,27
59.0139,1000
59.02257,479
71.01389,325
71.02445,155
73.02939,12
73.03981,6
83.01463,18
84.02238,10
85.02948,194
85.04017,90
89.02431,111
89.03622,48
95.01378,70
95.02614,33
101.02398,34
101.03693,13
113.02421,68
113.03686,32
119.03629,17

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
89.02292,19
89.03724,6
101.02359,18
101.03742,6
119.03505,10
119.04975,9
161.04293,15
161.05875,8
179.05623,90
179.07349,48
221.06317,17
221.08271,10
263.08202,5
281.0914,7
323.10133,11
341.11164,21
341.13887,10
503.16793,1000

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
59.01254,32
59.0234,17
71.01283,74
83.01401,9
85.04133,7
87.02034,21
89.02389,264
89.03563,141
89.07205,6
101.02337,81
113.02354,55
113.03658,30
114.04624,6
115.03809,10
119.03437,141
119.04804,66
125.03924,11
131.03239,25
131.05068,10
143.03332,64
143.05298,23
149.04423,47
149.05933,24
159.04392,9
161.04411,160
161.05933,76
179.05583,1000
179.07406,529
179.13923,18
179.15702,9
179.30152,6
179.34787,5
221.06998,194
221.14437,5
251.08008,12
263.07772,22
281.08709,87
281.10366,43
323.10115,74
323.11716,34
341.11299,29
503.16592,727

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 57
44.99643,22
45.00982,8
51.0223,10
51.03701,5
55.03237,18
59.01301,536
59.02195,212
59.04004,19
59.06315,6
69.03288,16
71.01308,332
71.02401,155
71.04442,15
71.06892,5
73.02998,34
83.01225,10
85.02785,49
85.04709,12
85.99977,11
87.00956,117
89.02424,1000
89.07338,32
89.09786,6
97.02834,9
101.02355,231
101.0362,116
101.24168,6
107.03217,6
109.02873,11
109.0405,9
111.00794,8
113.02268,168
113.03637,71
113.06146,5
115.0446,7
117.01631,16
119.03528,149
119.04675,91
127.03746,10
129.01673,20
129.03381,7
131.03562,38
131.04875,21
143.03476,27
145.04777,6
149.02288,7
149.04538,11
149.06321,7
161.04424,55
161.058,33
179.05295,43
179.07485,21
203.07215,6
221.06968,318
221.14164,7
222.06526,8
245.06403,6

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
43.01787,6
43.4045,6
59.014,1000
59.0235,568
59.06177,11
59.13856,6
59.16806,6
59.33113,9
59.34451,13
71.01317,521
71.02375,183
73.03065,28
73.04122,56
85.02888,54
87.02074,16
89.02391,781
89.03642,301
89.07391,16
89.1934,6
95.01264,16
95.03577,5
101.02601,119
101.04688,26
113.02624,67
113.04978,13
119.03194,24
119.05152,7

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
43.01839,49
43.02607,18
44.99712,27
55.01763,18
59.01375,1000
59.02361,466
59.06303,9
71.0138,346
71.02444,209
71.05813,6
73.02934,24
85.03205,8
85.0419,14
89.02606,35
89.0455,9

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.00206,259
41.01167,158
41.02171,30
41.03799,7
41.10946,8
43.01926,119
43.03472,17
53.00297,44
57.0016,21
58.00556,84
59.01304,1000
59.02335,391
71.01677,123
71.02492,137
71.03865,17

Name: RIBOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-SOOFDHNKSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
43.01852,22
43.0266,10
59.01365,1000
59.02225,495
71.01329,174
71.02405,70
85.02834,12
85.04104,9
89.02407,151
89.03576,69
101.03473,6

Name: RIBOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-SOOFDHNKSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
43.01875,33
44.99811,11
45.00576,7
56.99776,32
57.00679,20
59.01359,1000
59.02227,472
71.01432,81
71.02418,52
89.02334,7

Name: RIBOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SRBFZHDQGSBBOR-SOOFDHNKSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
41.00259,180
41.01005,95
41.0288,7
41.14745,6
41.25453,8
43.01843,154
43.02564,71
45.00793,31
56.99725,142
57.00726,79
57.02248,12
57.29585,17
58.01609,64
58.02942,11
59.01386,1000
59.02194,519
59.06375,5
59.11718,12
59.17361,7
59.29366,8
59.35522,6
59.4195,6
71.01608,53
132.16402,18

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
44.99632,40
45.00882,7
59.01364,95
59.02257,41
71.01252,68
71.02259,29
73.02959,66
73.03873,45
83.02248,15
87.0048,14
89.02401,473
89.03595,240
95.01209,5
97.02716,70
97.04302,35
99.00899,11
101.02446,280
101.0358,174
101.4484,5
113.02341,116
113.03926,48
115.03788,60
119.0345,254
119.04848,127
125.02194,72
131.03454,21
131.05139,12
143.03467,127
143.04709,81
149.04549,42
149.06258,28
161.04425,561
161.05933,253
162.04669,9
179.05434,513
179.07146,229
179.27344,8
180.0683,8
221.06561,123
221.0843,46
263.07046,18
263.09522,10
281.0848,6
341.11004,1000

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
43.02017,15
44.99722,40
45.00697,15
57.0334,28
59.01353,340
59.02216,144
71.01326,238
71.02451,109
73.02859,96
73.03947,53
79.01844,8
81.03335,9
83.01571,20
87.00611,10
89.02402,1000
89.03564,424
89.0738,30
89.0966,5
97.02777,45
97.04206,20
101.02491,331
101.07745,7
107.03641,9
107.04673,11
113.02471,177
115.04049,16
115.05374,13
119.03719,273
119.09201,7
125.02541,13
125.03841,8
131.05139,8
143.03517,56
143.04982,33
149.04421,15
161.04404,50
161.06148,22
179.05873,104
221.06499,111
221.0854,44
341.10734,53

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
43.01952,31
43.02736,31
44.99636,37
45.00671,8
55.01797,33
55.02989,10
57.03475,32
57.0491,8
59.01358,1000
59.02361,387
59.06206,12
59.07153,7
71.01343,243
71.02418,136
73.02949,86
75.00863,13
83.01299,36
83.02505,12
85.0297,101
87.0049,13
87.02089,6
89.02377,160
89.03713,67
89.06064,6
95.01393,13
95.03232,8
97.02915,45
101.02303,53
101.03741,19
113.02559,39
113.03612,25
119.03289,8

Name: MALTOTRIOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
44.99668,5
73.03216,14
81.04843,7
87.02094,8
97.02834,36
97.04056,32
101.0238,110
101.03561,57
113.03375,7
115.03784,24
115.05383,21
119.03536,30
119.05025,21
131.03561,6
143.03368,161
143.04805,64
161.04777,1000
161.12779,13
161.19875,8
161.4845,6
179.05586,263
179.07192,161
221.06669,43
263.07846,77
263.09462,46
281.08721,136
281.1112,60
341.11197,334
341.45317,6
342.09603,5
383.12427,158
384.12861,5
425.13655,136
443.13887,47
443.17378,20

Name: MALTOTRIOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 61
44.99802,40
45.00665,23
59.0145,68
59.0287,15
71.01296,132
71.02441,39
72.99362,6
73.02962,107
73.03888,61
81.03322,29
83.01309,71
83.02331,36
89.02468,138
89.03568,119
97.02943,184
99.04405,5
101.02332,613
101.03604,301
101.08884,6
101.15144,6
113.02528,77
115.03752,62
115.05525,27
119.03505,104
125.02312,37
125.04343,11
131.03236,51
131.05192,24
133.05083,40
133.07371,9
143.0324,164
143.04767,79
149.0441,34
149.07241,7
161.04555,1000
161.06074,551
161.1104,22
161.12709,14
161.3106,5
161.62232,6
162.04453,14
179.05737,465
179.1239,9
179.43204,6
179.55311,6
221.06975,218
221.12233,8
221.14368,6
221.85994,6
263.07857,88
263.10302,46
263.12826,8
281.08666,50
281.11282,40
341.10997,131
383.12269,309
383.27084,8
383.31044,6
384.11863,21
384.14315,15
425.11994,12

Name: MALTOTRIOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 86
43.01822,71
43.02799,30
44.99727,133
45.0066,82
45.10553,6
53.03747,129
53.04936,36
57.01114,24
57.03313,85
57.04128,46
57.69108,5
59.01394,591
59.02298,330
59.05459,8
59.06341,6
59.11418,9
69.03288,39
69.05772,10
71.01301,413
71.02371,235
71.05952,18
71.17308,18
71.18537,10
71.52538,11
73.02887,695
73.03978,318
73.07379,12
73.19193,14
73.2461,9
75.01022,17
75.02038,41
81.03303,211
81.04818,43
83.01287,120
83.25947,6
84.32195,6
85.02866,87
85.03911,56
86.03021,20
86.05069,6
87.00903,65
87.02041,57
89.02495,1000
89.05938,29
89.08462,10
89.27496,8
89.35698,5
95.01477,43
95.02542,59
97.02925,430
97.04128,198
98.0331,26
99.04713,61
101.02328,894
101.03601,424
101.08796,9
101.18389,6
101.27302,6
101.33975,9
101.51124,6
111.06019,12
113.02406,335
113.03799,152
115.03958,66
115.05107,64
115.28187,7
119.03593,224
119.05855,52
119.0736,7
125.0211,100
125.03741,47
125.12292,6
126.02458,20
131.03199,72
131.05548,16
135.04583,50
143.03365,68
143.05877,17
161.04528,156
161.05941,100
221.06499,381
221.08648,166
221.13941,6
229.701,9
261.06045,10
263.09859,10

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
44.99868,8
59.01352,1000
59.02264,374
59.06625,7
59.2473,8
59.44365,13
59.45704,6
71.01373,476
71.02365,268
85.03154,40
89.02384,488
89.03616,201
89.05714,14
89.07492,7
89.11103,6
89.28826,7
89.39994,10
95.01288,37
101.0217,139
101.03919,66
105.0641,27
113.03692,34
119.03542,48
135.06465,68

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
43.01891,87
55.01758,29
57.03369,68
57.04486,52
57.05422,5
59.01439,1000
59.06643,11
60.0507,7
60.37969,10
71.01288,399
71.02409,117
71.04119,18
101.03836,29

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.00322,164
43.01872,710
43.02959,102
43.04846,10
57.00135,59
57.00689,140
59.01249,1000
59.03801,44
71.01523,295

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
92.04981,1000
92.06227,471
92.10079,48
92.12269,7
92.13468,6
92.4685,5
93.05737,5
136.03935,258

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
92.05146,1000
92.10121,17
92.1619,16
92.24467,6
92.32813,36
92.84642,8
92.91951,19
97.33958,6

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 78
43.01886,50
43.02756,17
44.99852,102
45.00664,54
53.04226,19
59.0147,62
59.02552,24
71.01421,159
71.02762,56
71.0657,8
73.029,115
73.04091,85
81.03616,22
81.05245,15
83.01313,41
83.02895,22
85.0277,18
85.04389,7
87.00838,40
87.02341,21
89.02511,526
89.07507,11
97.0299,167
97.04225,86
99.06216,25
101.02508,621
101.03707,380
101.07661,16
101.12034,9
101.19724,9
101.26717,5
101.78582,6
102.04499,6
107.03351,20
113.02355,132
113.04063,54
115.03832,173
115.05369,52
115.07233,10
119.0353,159
119.04825,114
125.02496,51
125.04105,26
131.03391,26
139.03931,23
143.03552,371
143.05011,174
143.07867,12
143.10272,6
149.06413,23
159.02898,10
161.04646,1000
161.06148,568
161.12789,11
161.15036,6
161.25181,6
161.27682,6
161.41577,7
161.43539,5
161.59142,6
161.75049,8
162.05124,8
162.06444,8
163.39874,7
179.0571,566
179.07353,321
179.41847,8
179.75366,9
221.06707,389
221.13953,6
221.20686,10
221.36972,7
222.07045,15
263.0768,72
263.0985,47
281.08357,59
281.1126,23
341.10482,27

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 87
43.01842,81
43.02788,48
44.99773,165
45.00758,97
57.03415,10
59.01486,793
59.13112,9
59.34786,5
69.03285,60
69.0474,16
71.01428,559
71.02541,249
71.05263,50
71.32373,7
71.7676,5
73.02976,433
73.04046,302
73.20546,5
73.27771,12
73.29431,6
77.02706,13
79.02159,8
79.02854,19
81.03418,153
81.04671,53
83.01377,241
83.02604,83
85.04026,22
87.00884,86
87.02476,39
87.0571,17
88.01029,18
89.02474,1000
89.03677,479
89.08589,5
89.1247,6
89.17419,6
89.37879,10
95.01463,16
97.03003,477
97.04067,327
97.06353,19
97.34722,5
98.03516,32
98.04447,46
99.00992,36
99.02093,28
99.04333,30
99.05876,26
99.07257,6
101.00591,30
101.0254,904
101.03669,601
101.08689,7
101.30285,5
101.31749,12
101.3896,5
101.59968,9
113.02459,353
113.03623,167
115.04059,207
115.05263,96
119.03591,553
119.04788,257
119.09206,11
119.14262,5
119.35893,8
120.0471,9
125.02281,133
125.0447,34
125.17606,11
129.01929,22
131.0356,88
131.05622,21
131.42242,6
143.03133,72
149.0481,29
161.04637,220
161.06224,168
161.09491,9
179.05507,74
179.08337,22
179.26479,9
221.0668,498
221.08359,281
221.12458,17
221.81159,6

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 50
41.00305,41
41.01044,14
43.01906,158
43.02908,45
44.99769,53
45.01092,13
51.02636,10
53.04047,17
53.04845,21
55.02006,73
55.03486,16
56.02263,7
57.03426,120
57.0451,33
59.01437,1000
59.02268,479
59.06463,12
59.12305,7
59.40142,5
60.02711,20
68.99711,12
69.03597,51
69.05555,8
71.01483,382
71.02449,260
73.0301,307
73.0399,160
79.03472,12
81.03291,12
83.01511,83
85.00715,13
85.02998,128
85.03995,65
87.00946,25
87.02209,15
89.02424,77
89.03722,28
95.0141,39
95.03372,9
97.03066,161
97.04262,94
101.02468,98
101.03842,71
107.01543,13
113.02526,91
113.03733,53
119.03323,31
119.0554,9
125.0238,9
129.01659,22

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
30.69918,6
58.03597,29
59.01268,39
71.01455,111
73.02966,147
73.0476,23
83.31761,20
84.04549,211
84.08022,10
88.05504,31
97.09674,6
99.86589,12
125.86483,14
126.5716,22
128.03482,436
128.04985,180
130.05139,1000

Name: FRUCTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
36.75098,14
59.01332,1000
59.02199,366
59.05318,19
59.06122,5
59.15198,11
69.0351,32
71.01351,380
71.02921,151
71.04176,21
73.02704,41
89.02451,458
89.03501,289
89.07822,6
89.21964,6
89.22949,15
89.37084,13
90.97226,22
90.98108,36
113.04711,6
119.03394,100
119.05165,69
119.06777,6
133.08471,12
151.02662,22
161.04458,65
161.08821,9
178.99519,103

Name: FRUCTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
30.37231,8
59.01376,1000
59.02215,466
59.05588,14
59.08878,11
59.17312,17
59.18948,10
59.24582,18
63.02419,165
63.0413,74
63.06889,6
71.01381,234
71.02422,147
71.26454,9
85.03949,25
91.05846,24
112.01524,66
119.05512,6

Name: FRUCTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
56.99665,338
59.01374,1000
59.02918,194
59.16104,34
63.03569,416
84.99287,288
85.03233,22

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
43.01657,12
43.02792,6
44.99845,55
55.01755,11
59.01333,92
59.02484,33
69.03392,8
71.01368,146
73.0301,108
73.03976,63
77.03583,9
81.03453,21
83.02216,19
85.02882,9
87.00856,32
87.0449,10
89.02451,349
89.03571,177
95.01249,7
97.0294,199
97.04116,135
99.0449,20
101.02438,696
101.03667,327
101.36538,6
112.98534,7
113.02635,53
115.04007,65
115.05147,39
119.03508,145
119.04788,73
125.02445,56
125.03746,30
131.03461,18
131.04982,14
143.03678,293
143.08027,5
149.04422,41
149.06417,17
161.04742,1000
161.12542,8
161.35296,5
162.05047,10
162.06443,9
179.05552,369
179.07067,169
221.06816,55
221.08788,53
263.07984,78
263.11164,23
281.08478,6

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 75
43.01889,89
43.03452,11
44.9976,226
45.00614,126
55.0202,16
55.02774,21
57.03581,9
59.01342,458
59.02377,206
59.05181,9
59.1387,5
59.16812,5
59.18414,5
69.04594,19
71.01367,437
71.02468,214
71.04876,22
71.24694,7
73.0294,579
73.03972,383
73.0626,17
73.08322,6
77.023,12
79.01865,9
81.03353,118
81.04569,35
83.01396,51
83.02308,32
84.02178,6
85.03011,82
87.00802,75
87.02413,20
87.04532,31
87.06638,9
89.02417,758
89.03834,271
89.08511,7
89.17092,6
90.0258,14
97.02908,400
97.04195,230
97.07963,6
99.00952,17
99.02022,21
99.04105,19
99.0581,23
101.02437,1000
101.03693,527
101.08983,5
101.13307,5
101.15146,5
101.24734,5
101.46277,7
113.02424,195
113.03641,113
113.27633,6
114.04014,9
115.04012,205
115.07689,7
119.03514,291
119.04783,170
119.33587,6
125.02413,91
125.04339,33
131.03324,37
143.03452,105
149.04699,6
159.04541,11
161.0454,279
161.05938,145
161.10556,6
179.05611,38
179.07141,26
221.06688,123
221.09229,63

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 52
41.00416,27
41.03838,8
43.01857,201
43.0264,93
44.99787,152
45.00611,109
53.03994,27
53.05321,7
55.01872,230
55.02762,124
57.03369,94
57.04415,33
58.00468,11
59.01381,1000
59.02368,477
59.06276,7
60.0187,6
67.03158,9
69.03457,31
69.04407,20
71.01395,467
71.02436,213
71.05828,6
71.56583,6
73.02955,524
73.03932,226
73.07547,5
75.00899,16
79.01745,27
79.03117,17
81.03398,52
83.01397,101
83.02536,57
85.03066,115
87.00853,107
87.01887,55
89.02583,68
89.03821,39
95.01458,44
95.02545,27
95.17171,10
97.03048,129
97.04233,88
99.0096,14
99.01965,9
101.02337,188
101.03778,62
101.36474,8
113.02516,91
113.0357,41
125.03597,12
161.04424,12

Name: METHYL 4-HYDROXYPHENYLACETATE
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGDZEDRBLVIUMX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CC=C(C=C1)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
77.03952,127
77.04957,53
105.03445,1000
105.04706,493
106.04217,514
106.05459,243
107.05,575
107.06241,280
121.06576,12
121.07967,6
123.04642,48
133.03023,41
137.06132,94
150.03206,5
165.05531,975

Name: METHYL 4-HYDROXYPHENYLACETATE
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGDZEDRBLVIUMX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CC=C(C=C1)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
77.03963,953
77.04954,414
95.05047,5
105.03434,1000
105.04711,457
106.0421,144
106.0545,71
107.05028,532
107.06237,279
123.04494,42
123.05929,19
137.05997,7
165.05473,21

Name: METHYL 4-HYDROXYPHENYLACETATE
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGDZEDRBLVIUMX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CC=C(C=C1)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
31.0188,24
31.02959,5
49.0071,8
49.01752,8
51.0239,73
51.03328,29
63.02506,26
63.03321,30
63.04427,7
65.00279,21
77.03944,1000
77.04945,357
77.12737,5
77.16427,6
77.87082,5
78.00953,11
79.01912,18
79.03744,6
79.05359,43
79.06839,16
92.0273,40
92.03802,29
95.06657,6
103.0197,39
103.04399,9
104.02678,23
104.04066,20
105.0336,157
105.04711,67
105.08407,6
106.03981,78
106.0543,47
107.05019,309
107.06242,178

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 49
41.00432,10
43.02263,22
43.03498,7
44.99785,21
45.0343,8
45.04129,5
55.01867,61
55.02897,24
57.03478,17
57.04441,13
59.01414,695
59.02372,313
59.41511,5
71.01446,441
71.02487,206
71.05923,10
71.13617,9
73.02913,93
73.04242,35
77.02762,9
77.03648,12
83.01444,63
83.02735,23
85.02975,73
85.04222,50
89.0254,1000
89.08575,16
89.09921,7
89.12178,7
97.03286,15
101.02498,400
101.03712,229
101.07669,13
101.09145,5
103.03808,49
103.05498,15
113.0247,48
113.03657,39
115.05042,6
119.03427,170
119.05181,62
119.07081,7
131.03315,16
131.0497,5
133.05333,69
133.07625,12
149.04397,33
149.06484,23
151.06157,336

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
41.00248,41
41.0116,25
43.01909,162
43.02672,90
44.99794,34
45.00661,16
45.03674,13
55.01922,217
55.02854,106
57.03354,10
58.01697,13
59.01516,1000
59.04336,45
59.06372,16
59.07259,6
59.09342,5
60.01757,22
60.0353,7
60.05411,11
61.03071,17
61.03839,24
71.01427,794
71.02469,351
71.04439,38
71.05909,26
71.17428,5
73.03003,91
73.04002,51
79.97042,8
83.02254,23
85.03016,35
85.03971,20
89.02425,136
89.03521,47
91.05132,7
101.02361,77
101.03755,34
101.05378,6

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.00331,638
41.01057,317
41.02772,22
43.02981,164
43.08071,6
43.12634,11
43.13775,11
44.99912,72
45.01331,9
55.02044,136
55.02838,141
57.00716,37
59.01474,1000
59.05724,18
59.09125,7
59.19281,6
59.34071,13
59.40689,8
59.7959,6
71.01441,498
71.02466,227
79.95613,114
79.96686,48

Name: THREITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.01067,18
43.02143,64
43.02805,63
43.38748,7
44.9991,27
55.11136,7
59.01513,1000
59.02457,714
59.06704,9
59.08985,9
59.45114,7
60.01758,42
71.01562,555
71.02514,537
71.04919,16
71.06021,11
77.03993,153
77.05913,25
83.02299,20
85.03193,76
85.04868,24
89.0239,586
89.03733,183
89.62969,7
101.04034,26
121.04937,162

Name: THREITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
43.01933,100
43.02997,46
44.99756,37
55.01662,17
57.01067,141
59.01403,914
59.02387,730
59.15311,19
59.17005,17
59.40193,19
67.02945,78
71.01464,1000
71.027,716
71.05138,22
71.0602,19
71.22225,6
89.02133,70
89.04292,14

Name: THREITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.01068,970
41.03204,80
42.67916,100
59.0151,1000
59.03301,160
59.04625,51

Name: LACTULOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
43.02053,18
44.99866,67
45.008,35
59.01483,65
59.02733,23
71.01496,86
71.02545,46
71.05133,9
73.02989,117
73.04102,41
81.03474,60
81.04748,19
83.0141,37
83.02438,24
87.00861,23
87.01957,10
89.02516,204
89.03681,107
95.01365,7
97.03048,189
97.04188,108
99.04534,27
99.05772,11
101.02578,608
101.08958,7
113.02379,61
113.03738,29
115.03922,91
115.05264,38
119.03387,63
119.04834,25
125.02343,36
125.04337,11
131.03259,10
133.05294,6
143.03506,256
143.04934,147
149.04268,15
149.05754,14
153.01472,7
161.0447,1000
161.0579,525
161.12449,7
179.05399,227
179.06997,99
235.0063,6
243.04194,6
341.09517,8

Name: LACTULOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 57
43.01995,83
43.02649,45
44.99887,160
45.00758,78
53.04135,17
53.0544,5
56.99772,6
57.03475,9
59.01456,430
59.02366,131
59.06225,8
69.03389,24
69.04547,6
71.01426,399
71.02536,183
71.05289,12
73.0303,583
73.04055,313
77.02736,9
81.0344,96
81.04619,32
83.0137,112
83.02451,36
85.02911,8
87.00933,57
87.02169,29
89.02475,392
89.03694,195
89.07589,6
95.01658,10
95.02628,12
97.02927,419
97.04043,158
99.05949,10
101.02415,1000
101.03709,476
101.07719,18
101.0898,6
113.02408,152
113.03673,71
115.0393,103
115.05174,62
119.03757,69
125.0237,103
125.03911,38
131.03482,14
133.0483,6
135.00438,7
143.03419,118
143.04771,61
151.06822,5
153.01499,6
161.04348,158
161.0585,71
179.05378,26
183.02521,9
221.06381,12

Name: LACTULOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 64
41.00388,64
41.01481,35
41.05074,17
42.00687,11
43.0199,245
43.02707,115
43.04551,6
44.99835,209
45.00807,56
51.02394,49
51.0362,21
53.03965,25
53.05092,17
55.01951,134
55.02891,59
57.03449,84
57.04638,41
57.05716,6
58.00474,10
59.01453,1000
59.0236,469
59.06291,9
59.3032,6
60.01704,13
67.01952,12
69.03468,134
69.04591,70
71.01468,530
71.02516,273
71.079,6
71.13346,6
72.01611,12
73.02978,769
73.04056,370
73.07338,11
73.12555,5
73.14049,7
73.27419,5
75.01126,10
79.01954,72
79.03202,25
80.99424,9
81.03385,51
82.04739,6
83.01425,149
83.02438,73
84.02021,12
85.03011,45
85.03995,32
87.01035,117
87.02154,97
87.04419,9
89.02587,44
89.03552,37
89.0496,6
95.01458,66
96.03508,11
97.03056,272
99.00686,22
99.02412,13
101.02686,118
113.02427,50
115.04168,17
131.03525,11

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 141.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
34.9677,8
43.01828,40
43.02982,15
44.99785,22
45.01096,5
54.98013,7
55.01725,29
55.02486,13
56.99668,30
59.01383,45
59.02256,35
59.98402,8
61.00495,5
67.01581,20
71.01381,30
71.0252,12
72.99253,1000
73.00305,467
73.0377,12
74.99667,6
82.97773,10
82.98711,8
83.01136,11
83.02194,8
87.00869,20
94.98165,5
97.01261,8
99.00856,110
99.02029,58
99.04454,6
108.98965,66
109.00302,36
117.01737,48
117.031,16
127.00188,12
127.01308,8
138.9808,7
139.00184,58
139.01655,27
140.9878,6
141.01531,13

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 141.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
34.975,6
43.01905,136
43.02738,107
44.9965,52
45.00695,16
55.01852,187
55.02746,95
55.28048,6
56.99483,27
57.00633,9
57.03296,22
57.04614,11
59.01328,261
59.0221,121
59.0936,6
59.98493,134
59.99449,54
60.99174,15
71.01356,91
71.0241,43
72.66454,6
72.99214,1000
73.00328,470
73.03811,10
73.06276,10
73.13045,6
73.30439,6
78.80526,5
78.95989,30
79.34,7
82.98395,11
83.01405,14
87.00777,19
87.02387,8
94.25837,5
96.95968,12
99.00947,137
99.01979,74
117.01959,5
117.03087,11
122.98051,9
138.99827,10

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 141.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
41.00301,334
41.01603,74
41.05973,7
43.01852,238
43.03207,33
43.57865,56
44.99915,341
45.03823,81
55.02011,149
55.02757,179
56.99815,126
59.01337,829
59.03942,24
59.05516,24
59.98354,1000
59.99674,370
60.0129,24
61.98683,324
62.00515,109
64.30557,23
72.99092,188
73.01154,53
78.96787,69
101.96958,60

Name: SYNEPHRINE
Precursor_mz: 166.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
93.03416,39
93.04657,21
105.03332,6
106.043,175
106.05721,95
107.04782,12
119.05255,5
119.06311,9
123.05856,7
133.05289,125
133.0677,69
146.05975,13
147.08569,5
148.07749,1000
148.0937,491
148.14089,23
148.15417,8
148.32312,5
149.08204,26
166.08619,20

Name: SYNEPHRINE
Precursor_mz: 166.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
77.03923,29
78.05827,20
82.11955,6
93.03609,293
93.05537,70
94.04978,33
105.04809,59
106.0436,1000
106.05493,613
106.09646,22
106.10774,11
106.4696,11
106.94692,7
107.07282,13
131.05636,28
132.04279,32
133.05475,888
134.10536,6
146.07026,26
146.09684,6
147.07118,66
147.35144,6
148.07746,467
148.1378,8
148.42474,5
148.64921,12

Name: SYNEPHRINE
Precursor_mz: 166.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
40.02536,1000
93.05152,521
104.04868,185
130.05577,370
133.05735,583

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
77.04015,19
77.05153,10
92.02623,44
92.04048,12
105.03319,38
105.04939,18
107.05014,1000
107.06264,551
107.10392,19
107.11605,6
108.05641,9
119.05128,10
119.07027,6
122.0368,38
122.05113,21
135.0463,45
135.05854,27
137.04084,7
137.06163,408
153.01046,6
153.036,8
163.03511,9
181.0208,7
181.0506,17

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
77.04019,44
79.03137,18
91.05751,7
91.06746,13
92.02678,965
92.03874,450
92.07814,12
92.09172,6
92.13175,7
92.72087,7
96.95998,53
96.9769,24
105.03653,72
105.04704,69
107.05068,1000
107.06265,483
107.10764,8
107.14077,8
107.20373,5
107.24511,8
107.29554,5
107.37831,6
107.47916,6
108.05535,13
108.06727,14
117.03581,31
119.05194,25
121.03124,123
121.49422,6
122.03501,60
137.02396,21
137.05545,13
137.22146,7

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
42.93686,6
59.01363,50
63.03883,14
67.00648,38
79.95565,109
79.97055,62
79.99001,9
80.02521,89
80.03822,99
92.02814,1000
92.08839,8
92.23182,28
92.25185,7
92.30572,21
93.03486,86
93.04463,95
93.05801,18
93.76333,8
105.03614,26
105.04684,41
108.02361,61
108.03492,82
120.02455,34
120.03552,33
121.02853,56
121.05583,7
123.05048,12

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 45
95.05288,7
97.02845,14
109.02801,50
109.04341,19
121.02687,6
123.04643,25
123.0567,20
125.02357,33
125.03757,25
135.04457,7
137.02382,29
137.0361,13
139.03907,6
149.02235,11
151.03996,19
151.0549,9
161.05937,14
161.08035,7
164.00949,6
164.03437,5
165.01839,17
165.03369,9
166.02593,6
167.03488,10
167.04837,9
175.05548,6
179.03556,48
179.05123,28
187.03845,15
187.05829,5
202.06298,12
202.09263,9
203.07029,44
203.08702,18
205.04986,58
205.06653,36
221.0805,16
221.09779,7
227.06909,15
227.08602,8
245.08518,217
245.16134,10
247.06009,8
271.06087,14
289.07368,1000

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 191
41.00315,31
55.02776,15
57.03266,75
57.04367,84
67.05726,8
69.04665,9
81.0348,145
81.04556,64
81.13645,6
83.01336,205
83.02453,83
91.02081,5
95.04964,241
95.06394,92
97.02984,297
97.04081,203
97.49076,12
99.0442,35
99.05538,18
105.03256,33
105.05024,10
107.0503,30
107.06868,11
109.0293,1000
109.04222,577
109.06895,46
109.09597,15
109.11314,9
109.386,6
109.77517,6
110.03124,20
111.04187,12
117.07268,10
117.08394,14
121.02967,189
121.0434,128
122.0409,54
122.05243,54
122.06936,10
123.0473,834
123.10309,19
123.34351,6
124.02052,19
124.03145,38
124.04853,37
125.02652,967
125.06687,47
125.09657,12
125.10983,8
125.2013,6
125.32634,10
125.3508,5
125.42861,5
125.51427,7
125.53373,9
135.04584,59
135.05906,55
137.02393,415
137.03871,170
137.11562,11
137.13984,10
137.38489,5
138.03048,214
138.07048,8
139.04012,145
139.05921,58
143.06278,18
145.03037,23
146.0459,22
147.04278,26
147.05912,8
149.02712,307
149.41221,6
150.03007,112
150.05027,37
151.0404,569
151.0534,377
151.105,10
151.12137,5
151.43671,8
152.37898,5
153.02356,9
153.04031,15
156.05564,19
157.06386,21
159.04431,98
159.06519,42
160.05278,50
160.07956,13
161.02395,37
161.06007,192
161.07651,81
161.10278,6
162.03511,120
162.08192,7
162.27674,5
163.03916,74
163.06113,29
163.45188,5
164.01213,138
164.02936,94
164.04908,8
165.01764,269
165.03762,90
165.07203,24
166.0283,56
166.05676,15
167.03485,122
167.04918,56
172.05725,25
173.06104,37
173.0982,29
174.03258,36
174.06,15
175.0399,95
175.076,119
176.07532,43
176.09599,26
177.05302,25
177.07527,7
177.2464,5
179.03549,249
180.03805,32
180.06583,8
181.06977,25
183.10352,10
185.05956,39
185.08969,9
186.0709,10
186.08415,13
187.04,199
187.10965,5
188.04707,112
188.06358,58
191.03824,12
199.03978,6
199.07515,31
201.05798,32
201.08842,18
201.1094,9
202.06178,107
202.0816,58
202.14048,7
203.03606,21
203.0721,784
203.08732,505
203.16505,13
203.27914,8
203.34831,12
203.39242,7
203.57088,6
204.07259,30
204.09027,13
205.05381,494
205.1256,11
205.14566,5
205.44939,5
205.5291,8
205.77344,9
209.06143,7
211.04077,15
212.05355,35
212.08709,7
217.04781,20
217.08133,90
217.1059,35
221.08055,356
221.09876,176
221.16,8
221.22723,6
221.69082,6
221.71336,6
227.07334,56
227.59377,6
229.04852,54
230.05912,20
230.07333,19
231.0291,38
231.06176,10
245.04907,16
245.08426,550
245.14257,15
245.18572,12
247.06315,112
247.08254,78
253.06673,10
271.05948,57
271.08915,15
271.42089,9
271.98233,7
289.0746,424

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 165
41.01018,96
41.27473,7
53.03925,130
53.05406,26
55.01843,116
55.03515,24
55.04581,5
57.03451,546
57.04386,243
57.06271,18
67.01761,32
67.03679,5
67.05672,13
69.00887,28
69.03312,214
69.04651,109
77.0396,62
77.0572,16
79.02792,15
80.03944,38
81.03498,172
81.04532,165
81.11792,7
83.01443,358
83.02508,240
83.04764,44
83.06336,15
83.07612,7
83.26945,5
85.04511,30
93.03498,181
93.05311,40
93.06674,9
93.57813,5
95.01524,68
95.02587,78
95.05004,353
95.06096,157
95.18173,7
95.32574,11
96.01989,46
96.03753,26
97.02851,269
97.04028,95
97.07952,6
98.4367,14
99.04309,30
105.03466,83
105.05896,13
105.08229,18
106.04211,13
107.06868,14
108.02003,136
108.03561,62
109.02904,995
109.04219,525
109.08445,34
109.09601,13
109.21849,6
109.4587,11
110.03911,20
111.04211,24
111.06427,9
115.0734,10
117.03386,71
117.05019,56
117.07904,7
120.43915,10
121.03098,217
121.0846,8
121.35242,10
122.03713,397
122.05066,211
122.09286,7
122.86092,14
123.00735,24
123.04609,1000
123.05833,661
123.10323,24
123.14006,9
123.19304,6
123.23161,7
123.52497,9
124.01464,40
124.04282,12
124.06241,6
125.02533,168
125.03665,103
130.03959,5
131.0526,26
133.02782,74
133.0485,25
133.06453,7
134.03675,22
135.04545,97
135.06903,20
136.0353,11
137.02375,153
137.03988,98
138.03237,67
138.04528,39
139.03901,24
143.04676,79
143.0711,25
145.0328,125
145.05617,25
145.07324,5
146.03806,72
146.06157,15
147.04296,43
147.08002,18
147.10615,6
148.02101,14
149.02191,68
149.04223,24
149.0601,33
150.03291,128
150.0461,80
151.0395,179
151.08159,8
156.06088,40
156.08792,7
157.06473,23
158.03871,30
158.05474,35
158.87868,7
159.04511,195
159.06,123
159.35931,7
160.05777,56
160.08378,9
161.06333,6
161.07919,18
163.03908,27
163.05989,15
164.00998,95
164.02677,62
164.06077,24
167.0524,27
172.05515,12
173.06044,75
173.07467,54
174.06758,29
174.08841,15
174.83499,6
175.04081,23
175.07934,57
175.09214,46
175.11079,14
180.05651,9
183.04398,35
183.06734,11
185.0573,38
185.09,6
187.03913,80
187.05985,53
187.17132,6
188.04805,122
188.07146,31
201.05635,30
201.06977,30
202.07625,20
203.06545,6
212.04826,29
212.08201,9

Name: ACETOACETIC ACID
Precursor_mz: 101.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)O
Formula: C4H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
36.1839,33
44.24143,10
57.00642,357
57.26911,13
57.64579,17
58.00545,355
58.01309,294
58.0343,19
61.00462,77
63.23678,40
68.66544,10
71.99914,179
72.02629,10
73.00744,1000
73.02832,530
73.04688,156
73.4067,37
74.02132,164
74.32581,45
83.93006,146
84.93968,23
88.37418,10
90.41456,20
94.55837,10
100.93075,14
100.95842,12
101.01804,174

Name: ACETOACETIC ACID
Precursor_mz: 101.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)O
Formula: C4H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
33.62414,69
33.63522,89
34.02431,231
34.80509,64
38.95025,46
41.00229,330
42.0638,40
42.86573,166
43.02713,809
43.22384,105
50.08077,52
58.0035,501
72.014,353
78.48777,35
86.92457,481
86.93288,1000
99.92296,293
99.94166,105

Name: ACETOACETIC ACID
Precursor_mz: 101.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)O
Formula: C4H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
43.43613,38
63.32248,77
71.99948,1000
82.63271,32
83.94884,84
89.82403,51
91.87762,33
98.96091,115

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
55.05539,238
55.06452,121
99.04528,1000
99.05652,471

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
55.05507,1000
55.06475,430
55.09444,13
79.95778,8
81.0344,49
99.04477,626
99.05683,284
99.09661,7
106.32003,8

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
38.18725,593
38.2086,41
38.27522,38
39.02366,235
39.15307,38
41.00325,1000
41.02364,49
41.03874,22
55.05656,285
55.07451,62
56.96796,83
68.23513,109
72.97651,22
78.95794,383
78.97272,216
79.95708,139
81.03374,200
81.04692,122
81.13344,25
83.5427,46
86.55376,30
90.5311,362
96.25595,62
104.03078,35
107.07974,114
107.10846,14
126.9083,44

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 43
49.00907,22
49.01831,42
57.0343,18
59.01539,465
59.02454,402
59.05589,9
59.1289,8
59.73702,6
63.02509,50
63.03391,49
63.04485,7
64.99962,25
71.01457,259
79.9565,11
89.02413,355
89.03621,195
91.01909,1000
91.03116,585
91.07064,16
91.87496,6
92.16838,14
97.03069,13
101.02368,46
101.04203,27
107.01463,35
113.0174,61
113.03642,25
114.05557,29
114.07598,8
119.03175,76
119.0695,5
135.00761,275
135.02104,219
135.05085,8
135.07927,14
136.02193,20
136.16786,7
151.00165,124
151.01883,68
151.10163,7
178.99518,286
179.04426,63
179.0664,32

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
41.0055,157
43.01992,47
43.0343,6
49.01562,20
51.0262,10
57.04464,21
59.01455,662
59.02488,308
59.16619,7
63.02478,56
63.03441,27
65.00375,173
65.01988,45
67.01838,21
67.03229,8
71.01339,67
71.02447,26
71.03944,5
79.95633,52
79.97659,16
83.01379,11
85.02616,13
85.04218,6
89.02325,39
89.03927,27
91.01817,1000
91.03021,289
91.23988,6
91.27636,13
91.34234,5
107.01775,22
107.02539,42
107.70933,6
121.02809,21
135.0078,33
135.02286,13
151.00401,34
151.03314,7
177.02125,23
177.03569,32

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.00514,1000
41.02861,25
41.16881,8
43.01944,77
43.02877,85
44.99821,69
49.00865,137
49.01802,97
49.02805,10
51.02578,37
59.01434,267
59.02464,99
59.04353,5
63.02399,121
63.03451,77
63.05037,10
63.74486,16
65.0038,364
65.01362,214
65.03432,9
68.99818,79
69.01555,23
69.02854,8
79.9592,44
91.01897,165
91.03095,89

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.00358,19
41.01217,10
41.03901,6
43.0191,6
59.01448,1000
59.02303,508
73.03048,21
73.04073,20
103.0404,88

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.0034,315
41.01088,143
41.03677,6
55.0185,45
55.03017,14
57.0362,18
59.01462,1000
59.02436,486
59.06266,8
73.03151,6
78.96085,9
78.97002,19
103.03757,8

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.00338,1000
41.01222,734
41.03455,23
41.04791,6
41.14593,38
41.19944,15
55.04294,9
78.95948,109
78.97916,17

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.99853,30
42.00673,19
68.02535,37
68.03415,18
111.02899,1000
111.04155,531
111.08352,31

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99836,171
42.00736,77
59.02389,6
68.02441,196
68.03511,101
68.05671,5
111.02919,1000
111.04148,528
111.0838,27
112.02758,6

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.01535,108
41.9986,660
42.00684,321
42.03299,13
42.22734,5
42.8984,5
68.02489,1000
68.03434,462
68.05585,34
68.07823,7
111.02845,146
111.04211,100

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
91.04798,14
119.04328,1000
119.05692,508
119.09926,57
120.04385,6
163.03172,380
163.04689,182

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
51.01816,7
65.03374,14
91.04865,76
91.0597,38
93.03035,37
104.0225,5
104.03455,7
117.02755,12
119.04327,1000
119.05708,528
119.09918,58
163.03247,21
163.04625,9

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
40.99885,429
41.00994,92
41.01887,16
41.03187,10
41.12987,6
41.39998,19
49.00316,16
51.01891,134
51.0353,40
63.02019,33
64.99633,68
65.0103,35
65.03441,643
65.04441,357
65.08856,6
65.2795,7
65.31039,6
65.96074,5
75.01802,38
75.02768,21
89.03276,337
89.04382,164
89.06929,10
89.26605,10
91.04877,1000
91.05943,463
91.08342,38
91.0993,18
91.11406,5
91.15073,16
91.1938,6
91.23031,8
91.51598,6
91.79212,6
92.01989,152
92.03311,76
93.02808,967
93.04067,441
93.08895,10
93.22936,6
93.84778,6
117.0284,407
117.04161,264
117.16363,5
117.65709,6
119.0429,635
119.05567,365
119.11415,5
119.44281,7
119.66319,12
120.71087,13

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
95.04652,6
97.0286,5
108.02256,5
121.02809,25
137.02361,1000
137.03824,497
137.08466,53
137.11471,10
137.28278,5
139.04027,75
165.0384,5
183.02922,155

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
53.05006,7
93.03539,9
108.02151,17
109.02922,11
109.04116,8
119.01424,6
121.0312,6
136.01484,23
136.02817,16
137.02325,1000
137.03829,474
137.09924,23
137.12768,7
138.02424,8

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
49.01176,16
49.01714,41
51.02255,11
53.04053,280
53.06421,10
65.00413,68
65.02372,13
65.03997,105
65.04976,113
65.06856,7
65.09379,5
69.03367,52
69.04938,10
80.0267,67
80.04736,12
81.03478,374
81.4369,9
91.01803,59
91.03043,72
91.21281,19
92.02575,485
92.07728,5
92.09777,6
93.03084,66
93.0641,5
107.03221,27
108.02212,757
108.03366,760
108.05943,42
108.09142,14
108.16046,10
108.17146,9
108.20022,15
108.48236,8
109.02736,295
109.06224,12
119.01493,83
136.01553,992
136.0275,436
136.07764,12
136.17758,9
136.23734,14
137.02368,1000
137.03552,625
137.10122,7
137.17592,21
137.31431,5
137.37133,21

Name: URIDINE
Precursor_mz: 243.0622601
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.99744,81
42.00645,38
66.0369,9
66.04478,13
110.02389,67
110.03659,32
111.01934,1000
111.03218,463
111.074,45
111.10032,7
132.03379,6
132.04757,6
140.03784,33
152.03422,20
153.02945,15
153.04467,9
200.05562,71
200.07223,31
243.06354,55

Name: URIDINE
Precursor_mz: 243.0622601
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.99764,168
42.00632,69
82.03042,21
84.04517,8
84.05404,6
96.04521,6
110.02569,91
111.01881,1000
111.03237,469
111.07417,48
111.08643,22
111.10192,7
111.13289,8
152.03356,22
152.04819,15

Name: URIDINE
Precursor_mz: 243.0622601
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.02269,19
41.99794,1000
42.00602,449
42.03262,31
42.03958,19
50.00984,6
54.03456,31
55.0178,25
66.03386,50
66.04439,26
71.01219,12
81.02029,15
82.03137,36
82.04002,43
83.03528,15
92.02771,10
111.01924,257
111.03226,136
122.02265,7

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99815,8
74.02373,1000
74.05637,23
84.04564,6
86.0605,113
130.05095,122

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99798,35
44.99631,24
74.02348,1000
74.05526,19
74.07,11
74.18646,8
74.2589,6
74.27372,6
74.33079,7
86.05863,29

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
57.03388,58
67.0177,11
85.02928,220
87.00887,304
101.0245,33
111.00867,1000
111.0492,34
129.02058,57
130.99871,32
147.02837,6
154.99949,16
173.00959,43
191.02131,234

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
39.02326,8
41.03879,90
43.0184,44
43.06885,6
57.0342,202
59.01285,8
67.01876,152
85.02945,329
85.05631,8
87.00858,1000
87.04489,23
87.06947,6
87.24807,6
87.32914,5
87.44075,9
87.54685,6
88.7476,6
111.00888,728
111.06393,9
111.29809,7
111.36055,6

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
39.02268,816
39.0568,13
41.0013,585
41.03875,379
41.05167,59
43.01874,599
43.03133,65
43.04226,20
43.05484,12
57.03376,1000
57.06534,31
57.09291,10
57.7183,32
59.01543,117
67.0192,844
67.03696,65
67.05481,13
87.00786,88

Name: 3-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQHYXNSQOIDNTL-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)O)C(=O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
35.0123,10
41.03874,18
43.01709,9
44.99728,29
57.03394,276
59.01345,55
85.02941,469
85.06403,7
85.42016,5
85.52016,7
85.68708,9
87.00896,178
90.07795,9
101.0243,295
101.06214,6
103.03946,362
104.07075,6
129.01925,1000
129.06274,12
129.07966,7
129.25749,8
129.34309,6
130.02373,17
147.02964,365

Name: 3-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQHYXNSQOIDNTL-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)O)C(=O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.03967,102
43.01759,11
44.99768,94
45.13237,5
55.01915,18
57.03391,1000
57.0638,18
57.09345,8
57.1011,18
59.01295,46
83.01237,21
83.05023,13
85.02957,309
86.08315,9
87.0084,80
88.95377,8
88.9634,6
101.02427,88
101.76917,8
103.04185,65
107.0138,29
114.65226,5
129.02012,181

Name: 3-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQHYXNSQOIDNTL-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)O)C(=O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.00289,120
41.03883,476
41.06499,28
41.15866,32
43.00245,252
43.01767,545
43.05289,24
46.52302,50
53.00137,84
55.01786,433
57.03326,1000
57.05426,16
57.0719,14
57.76452,71
69.08708,93
111.13333,20
135.57637,117

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
81.03984,40
83.0561,801
83.09107,15
83.11311,6
101.06701,1000
101.10528,19
101.56157,7
102.83696,7
127.04609,190
145.0572,431

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
53.04459,178
54.01406,89
81.0395,618
81.07188,6
83.05587,1000
83.10678,13
83.24308,12
101.06764,463

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
48.33456,55
54.01428,831
54.03658,51
81.03933,1000
81.06258,49
83.05611,114

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
32.14359,14
57.03942,1000
57.06861,22
57.08773,8
59.01885,274
59.04745,8
59.77877,6
99.05109,826
99.08738,19
99.16267,7
99.26916,12
101.031,509
101.28156,5
102.28905,8
117.05739,6
161.05101,352

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.00816,15
55.06058,6
57.03905,1000
57.06749,24
57.08773,6
59.01889,184
59.11156,6
99.05081,215
101.02938,69

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
39.02727,33
41.00758,243
57.03916,1000
57.06954,19
57.14552,11
57.15758,7
57.25591,15
57.37958,6
57.40064,9
57.41381,7
59.01824,102
59.05012,5
150.15449,8

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99732,68
67.02857,8
83.04772,12
109.06486,7
111.01873,1000
111.07987,32
111.13924,5
155.01088,11

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
40.01796,52
40.04653,30
41.01271,16
41.99733,1000
42.02225,23
42.03911,10
42.12265,7
42.14057,6
67.0296,103
67.16396,10
68.01296,43
109.0675,29
111.01894,938
111.0746,14
111.28829,9
111.52457,6
111.55136,9
112.80927,7

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
40.01792,321
40.0416,7
41.00202,242
41.99741,1000
42.03235,9
42.20377,18
42.25341,8
42.31448,15
42.41627,21
50.0019,76
67.02751,83
68.01306,172
110.1927,36
110.20726,9
111.01755,34

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
72.04472,25
74.0243,1000
74.05681,39
74.08007,11
98.06102,29
114.09293,59
158.08247,147

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.03854,6
56.01365,30
72.04417,31
74.0249,1000
74.05709,25
74.07815,6
84.08166,9
98.0611,72
112.07358,7
114.09253,29

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
67.02112,193
69.03399,151
74.02402,1000
74.06645,16
74.19098,17
74.27895,33
81.05759,185
81.07566,19
98.0596,138

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
72.04472,25
74.0243,1000
74.05681,39
74.08007,11
98.06102,29
114.09293,59
158.08247,147

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.03854,6
56.01365,30
72.04417,31
74.0249,1000
74.05709,25
74.07815,6
84.08166,9
98.0611,72
112.07358,7
114.09253,29

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
67.02112,193
69.03399,151
74.02402,1000
74.06645,16
74.19098,17
74.27895,33
81.05759,185
81.07566,19
98.0596,138

Name: HEXANOYLGLYCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
72.04444,8
74.02429,1000
126.09209,10
128.10842,119
172.0979,159

Name: HEXANOYLGLYCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
56.01367,11
72.04501,21
74.02393,1000
74.05631,36
84.04454,15
126.0921,16
128.1077,30

Name: HEXANOYLGLYCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
52.01847,11
56.01336,24
57.01934,39
74.02449,1000
74.05742,24
74.08003,5
74.18477,11
74.85983,12

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
57.03363,14
83.05005,38
109.06504,16
111.08028,1000
129.09139,62
155.07054,27
173.08063,707

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.00261,18
43.01852,9
44.99717,10
55.01639,7
57.03364,213
67.05354,12
81.03361,14
83.04923,402
83.08418,10
109.06536,137
111.08089,1000
111.13574,22
111.14698,10
129.09116,62
155.07007,6
173.08155,52

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.00301,65
43.0779,32
43.75076,20
44.9968,74
53.03832,277
54.01009,11
55.01858,56
57.03307,512
57.06085,10
57.19888,7
58.00458,50
59.01212,82
67.05458,250
79.05535,200
79.08522,11
80.02426,35
81.03378,1000
81.06606,29
83.04931,592
83.0748,19
83.19205,13
83.29669,26
83.54695,24
107.0512,120
111.08028,137

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
52.47871,15
56.01452,18
56.36775,7
77.03891,533
77.07206,8
77.59621,6
107.0494,6
132.04376,53
134.06072,1000
134.10354,29
134.12205,22
134.13483,8
134.19422,6
134.62638,6
134.65613,9
178.05097,789

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99803,56
56.01402,75
56.14368,9
77.03963,1000
77.07345,25
77.08593,23
77.26652,6
77.2789,8
77.30624,5
77.34291,6
77.56008,6
77.57538,11
104.04864,11
116.05391,25
132.04287,84
134.06238,89
178.04961,23

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.99811,179
77.0395,1000
77.1081,83
77.33069,100

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
52.47871,15
56.01452,18
56.36775,7
77.03891,533
77.07206,8
77.59621,6
107.0494,6
132.04376,53
134.06072,1000
134.10354,29
134.12205,22
134.13483,8
134.19422,6
134.62638,6
134.65613,9
178.05097,789

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99803,56
56.01402,75
56.14368,9
77.03963,1000
77.07345,25
77.08593,23
77.26652,6
77.2789,8
77.30624,5
77.34291,6
77.56008,6
77.57538,11
104.04864,11
116.05391,25
132.04287,84
134.06238,89
178.04961,23

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.99811,179
77.0395,1000
77.1081,83
77.33069,100

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
57.0347,31
123.08264,9
139.1118,356
139.15644,7
157.12166,7
183.10197,600
183.15229,20
183.1727,13
183.18787,5
201.11205,1000

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
57.03316,96
57.05341,6
83.04769,41
83.07205,5
111.08148,112
118.27477,8
137.09762,41
137.12143,6
139.11173,1000
139.15578,21
139.39766,10
139.46598,6
157.12545,9
183.10126,502
183.14956,9
183.171,6
183.46444,6
185.34389,5
201.11323,80

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
57.0347,31
123.08264,9
139.1118,356
139.15644,7
157.12166,7
183.10197,600
183.15229,20
183.1727,13
183.18787,5
201.11205,1000

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
57.03316,96
57.05341,6
83.04769,41
83.07205,5
111.08148,112
118.27477,8
137.09762,41
137.12143,6
139.11173,1000
139.15578,21
139.39766,10
139.46598,6
157.12545,9
183.10126,502
183.14956,9
183.171,6
183.46444,6
185.34389,5
201.11323,80

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
44.06493,20
44.99732,35
67.51388,27
74.02649,8
85.02912,22
86.42557,11
102.05581,1000
102.09495,14
102.19761,12
102.54925,14
102.71826,10
121.40273,13
123.19403,9
128.03454,320
128.0763,7
128.37032,5
128.50401,11
128.6262,5
146.04663,407

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.80717,115
42.48265,41
43.7331,26
44.99702,101
49.79278,30
59.47531,10
74.24197,24
77.40433,26
98.56243,20
101.02489,102
101.04667,10
102.0554,1000
102.09222,15
102.11138,6
103.63608,13
104.64186,136
110.768,23
115.28936,40
128.03576,148

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
34.67542,168
44.79442,202
69.21812,68
69.72498,90
78.12045,446
84.82091,1000
85.28618,142
104.25963,498
113.57347,107
115.85788,847
120.47635,702
126.31948,289

Name: LEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
34.83291,6
74.02303,10
84.07942,21
108.39112,7
110.32832,8
130.08713,1000

Name: ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
34.83291,6
74.02303,10
84.07942,21
108.39112,7
110.32832,8
130.08713,1000

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.01289,77
68.00013,15
69.0071,83
73.02786,15
112.052,1000

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.01432,1000
41.04739,13
68.00093,498
68.02205,18
79.95658,165
82.01457,192
95.93339,43
112.0542,246

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
40.00969,31
41.01445,1000
41.03835,17
46.45857,12
49.53108,43
58.66879,88
103.31785,75

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
34.27389,8
42.5052,34
42.51425,6
43.01865,185
48.34897,39
56.99503,1000
57.03528,17
57.04315,9
57.09152,21
57.10879,7
57.2586,17
58.00591,97
60.99427,87
74.0222,97
84.04555,383
100.98534,177
101.00124,249
101.02041,29
101.03779,9
127.05185,529
127.4,28
128.03525,163
137.46978,28
145.06059,282

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
34.23537,64
42.99845,775
52.30797,62
56.99635,1000
58.0042,510
60.99359,788
61.00777,123
73.03084,358
76.00099,39
101.06071,514
114.41659,38
118.2112,437
118.23107,31
118.25464,34
129.99043,231

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
32.66348,47
37.30254,30
41.99721,1000
42.9987,254
43.01654,39
51.31772,21
64.82257,103

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.27765,8
46.99543,1000
47.02154,14
47.03336,12
47.23315,15
100.03615,9
112.26028,18
148.04678,67

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
46.99551,1000
47.02145,17
47.64313,9
57.72199,24

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
46.99577,1000
47.24793,31
57.85944,183
94.87739,72
114.02967,189
125.04867,58
139.88189,66

Name: CARNITINE
Precursor_mz: 160.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
47.88841,22
51.34274,6
60.99291,1000
61.02341,13
61.19238,9
61.26885,5
61.29846,6
70.02927,38

Name: CARNITINE
Precursor_mz: 160.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
60.99191,1000
61.02927,14
61.10813,12
61.24677,20
61.26348,13
112.68858,24

Name: CARNITINE
Precursor_mz: 160.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
35.88532,230
60.99161,1000
61.02118,28

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
42.9987,21
69.99276,23
72.00801,317
91.05561,27
103.05518,393
103.10931,5
118.06744,10
147.04434,1000
147.08953,14
147.30793,10
147.54847,7
164.07044,503

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
44.99791,88
45.0146,10
68.90037,26
72.00889,547
72.04079,11
72.25186,15
72.29914,13
77.03761,29
77.609,28
77.9039,16
91.05546,30
103.05405,1000
103.09169,20
103.76323,13
108.3877,9
118.06759,6
147.04502,286
155.80038,10
164.06861,55

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
60.37785,82
60.95078,66
72.01085,1000
155.66131,110

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
42.9987,21
69.99276,23
72.00801,317
91.05561,27
103.05518,393
103.10931,5
118.06744,10
147.04434,1000
147.08953,14
147.30793,10
147.54847,7
164.07044,503

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
44.99791,88
45.0146,10
68.90037,26
72.00889,547
72.04079,11
72.25186,15
72.29914,13
77.03761,29
77.609,28
77.9039,16
91.05546,30
103.05405,1000
103.09169,20
103.76323,13
108.3877,9
118.06759,6
147.04502,286
155.80038,10
164.06861,55

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
60.37785,82
60.95078,66
72.01085,1000
155.66131,110

Name: CYSTATHIONINE
Precursor_mz: 221.0601519
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
36.93852,260
41.21607,116
45.58396,112
54.33563,60
57.03417,330
57.14557,113
60.99145,1000
63.79623,193
70.87304,65
81.53331,62
87.27077,132
96.99404,43
113.04138,405
114.41094,84
115.05828,184
118.95118,371
131.01591,346
133.01444,442
133.06628,601
146.07906,255
151.15507,80
156.35618,52
164.05391,52
171.57676,208
173.40205,149
177.05088,193
186.60579,235
210.25157,127
213.90837,52
218.49468,124
221.06585,188

Name: CYSTATHIONINE
Precursor_mz: 221.0601519
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
55.01699,353
55.02765,99
59.01311,1000
59.03998,39
68.15258,104
69.05038,305
75.88287,250
78.98695,473
85.03017,552
85.07692,112
91.10421,252
99.04652,438
103.86254,252
111.67984,215
115.0589,605
115.08445,43
117.02084,224
120.40157,296
133.06662,853
133.1348,162
141.18993,145
146.04573,455
155.01677,377
158.72926,31
169.67232,87
179.01707,358
210.14581,121
219.03455,199

Name: CYSTATHIONINE
Precursor_mz: 221.0601519
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
33.65413,91
36.20273,57
36.91984,31
42.99832,401
43.12447,168
43.45531,53
57.74352,155
59.59588,123
60.12972,63
63.96368,74
72.73724,98
79.03207,891
81.18411,221
84.3635,20
91.43539,89
93.64282,41
98.26571,110
100.55282,239
111.34659,126
112.47091,49
116.99007,55
118.68271,48
120.06396,1000
149.22918,472
155.0995,200
165.08788,95
172.72174,282
175.23353,33
205.24725,143
212.62836,57
213.83975,158

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99787,147
42.99882,14
68.04795,9
74.00733,26
80.96346,9
85.02764,8
100.01632,5
109.71875,6
122.09849,20
137.58252,7
156.08656,26
165.10129,39
166.08629,98
183.03841,9
197.09152,8
199.01963,8
199.09294,19
200.07378,210
209.09466,26
213.49916,10
218.48323,7
243.07957,1000

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
41.99841,1000
42.02611,14
43.68695,28
44.43912,44
45.73369,46
60.77248,237
61.11242,32
67.11494,60
68.0495,629
71.44218,83
74.00809,212
74.11891,21
82.39268,82
95.02318,98
107.85002,122
117.05416,210
118.4452,49
121.88924,17
152.21423,54
153.10181,36
155.23208,41
156.08545,231
156.13839,11
166.08795,683
166.13877,8
170.43995,23
176.92997,36
199.0902,517
200.07104,124
209.09453,317
209.6062,42
209.95354,9
211.6389,25
215.0324,303
215.06475,32
215.09101,14
243.07966,185

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
31.08211,66
32.46512,42
33.31825,116
36.46455,69
42.09148,106
42.99791,1000
43.0124,108
43.02331,23
74.25361,199
89.57122,56
111.51347,86
125.94365,180
158.91704,266
174.45846,137
183.00962,205

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99787,147
42.99882,14
68.04795,9
74.00733,26
80.96346,9
85.02764,8
100.01632,5
109.71875,6
122.09849,20
137.58252,7
156.08656,26
165.10129,39
166.08629,98
183.03841,9
197.09152,8
199.01963,8
199.09294,19
200.07378,210
209.09466,26
213.49916,10
218.48323,7
243.07957,1000

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
41.99841,1000
42.02611,14
43.68695,28
44.43912,44
45.73369,46
60.77248,237
61.11242,32
67.11494,60
68.0495,629
71.44218,83
74.00809,212
74.11891,21
82.39268,82
95.02318,98
107.85002,122
117.05416,210
118.4452,49
121.88924,17
152.21423,54
153.10181,36
155.23208,41
156.08545,231
156.13839,11
166.08795,683
166.13877,8
170.43995,23
176.92997,36
199.0902,517
200.07104,124
209.09453,317
209.6062,42
209.95354,9
211.6389,25
215.0324,303
215.06475,32
215.09101,14
243.07966,185

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
31.08211,66
32.46512,42
33.31825,116
36.46455,69
42.09148,106
42.99791,1000
43.0124,108
43.02331,23
74.25361,199
89.57122,56
111.51347,86
125.94365,180
158.91704,266
174.45846,137
183.00962,205

Name: OCTANOYLCARNITINE
Precursor_mz: 286.2023824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
57.03528,35
59.01565,55
73.02926,135
83.01446,32
101.02559,70
102.03321,23
125.09697,82
127.11072,35
143.10852,1000
143.1545,17
143.18341,6
143.27076,9
143.37062,6
183.14251,14
184.17142,59
226.18114,7
271.18195,109
271.29566,8
271.41589,13
286.20185,19

Name: OCTANOYLCARNITINE
Precursor_mz: 286.2023824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
48.96268,9
57.0358,179
58.00741,385
58.03744,5
59.01399,37
73.02882,62
123.08286,34
125.09557,229
125.12654,8
125.44219,5
143.109,1000
143.15015,16
143.17052,14
143.45386,8
143.47468,26
146.08933,80
163.11732,116
163.15267,7
196.13354,18
211.16034,79

Name: OCTANOYLCARNITINE
Precursor_mz: 286.2023824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
54.01052,145
57.03585,197
58.00616,1000
58.0474,9
59.01362,369
59.02927,17
59.0404,9
123.08363,29
127.11116,66
131.14201,19
143.11308,46
176.15106,73
196.13053,26

Name: DECANOYLCARNITINE
Precursor_mz: 314.2336825
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
58.00491,83
59.0137,126
59.03551,5
83.01187,33
85.02881,16
101.0239,115
123.95882,9
146.08355,34
153.12725,275
170.39532,18
171.13898,1000
171.18962,20
171.20816,13
171.38556,5
171.42196,11
171.5537,11
171.59963,20
171.91831,7
172.37888,6
172.57515,7
201.85061,6
211.17069,60
212.20152,83
212.58567,11
254.20732,41
299.21275,138
300.92473,31
301.08806,8
314.23385,203

Name: DECANOYLCARNITINE
Precursor_mz: 314.2336825
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
57.03439,115
58.0034,76
59.01324,170
59.0289,14
59.04219,9
59.34163,5
73.02894,196
83.0146,76
83.04848,5
101.02394,53
146.08249,68
153.12725,195
153.63055,6
153.73794,15
171.13924,1000
171.19167,14
171.34916,10
171.66777,5
172.27371,8
209.15351,9
212.20142,41
224.16164,20
239.18849,72
239.48419,5
299.218,63

Name: DECANOYLCARNITINE
Precursor_mz: 314.2336825
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
57.03371,298
58.00557,695
58.02116,33
58.0344,19
58.5279,33
59.0141,516
59.0502,7
73.03097,37
153.13392,260
155.14373,87
171.14122,1000
171.17709,22
171.6769,38
196.17008,133
232.28338,19

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
31.86775,24
38.60762,33
43.1544,150
51.45469,82
60.99263,69
65.81043,14
77.95377,37
78.71791,110
85.58551,24
96.96999,1000
97.00683,22
97.02395,11
100.03909,147
100.06078,14
118.19309,33
118.95489,83
119.24326,35
122.96795,219
124.00722,183
125.24476,156
135.40863,15
140.01248,48
140.45669,41
140.77423,39
147.98917,389
148.04056,21
148.05325,22
162.63426,77
166.02344,299
166.06895,19
182.06227,149
182.27941,87
182.40251,58
183.92569,127
183.9965,558

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
30.95715,17
32.92061,44
47.24233,48
48.13033,65
50.38649,109
56.05329,614
66.43431,74
77.9814,124
80.07613,157
82.02944,755
82.06753,43
83.97648,369
89.0134,38
92.61791,79
93.91009,72
97.45582,116
99.97279,630
105.46044,16
107.99146,352
117.17989,38
122.06307,422
122.96949,180
137.98962,351
140.10683,259
155.96251,428
155.99862,375
156.05819,26
164.05138,83
165.98317,1000
171.86093,19
183.99422,613

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
30.60045,36
33.02302,111
33.0949,40
39.97768,45
41.00513,131
41.99844,272
56.96591,373
56.9932,13
64.94141,76
78.9602,1000
78.98855,27
80.79637,99
83.38039,149
90.01744,142
98.96608,50
153.15376,36
166.02461,11
173.39406,69
175.98139,41

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
128.0286,1000

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
128.03098,1000

Name: ALLO-ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.36528,22
42.16728,22
44.99556,63
51.23176,16
60.66186,18
86.06399,68
86.0888,6
113.05696,24
120.91997,16
130.08332,1000

Name: ALLO-ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
44.35001,99
99.89776,1000

Name: ALLO-ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
53.70001,633
60.14462,825
91.73539,566
93.02546,900
114.37638,1000

Name: METHYLSUCCINIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
58.03451,45
69.04139,7
87.05102,1000
87.08843,16
113.02824,188
131.0423,213

Name: METHYLSUCCINIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
87.05121,1000
87.08682,16

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.99545,13
61.2756,34
71.3874,9
111.01452,1000
111.05587,21
111.14393,6
111.27086,5
111.30818,9
111.59064,10
128.51608,7
155.00528,57

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99411,773
42.0196,12
42.07016,5
42.22541,6
67.02314,57
67.75235,8
111.01456,1000
111.05467,16
111.21859,9
111.29286,7
111.48432,25
111.78839,15
138.34225,9

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
40.01457,168
41.65846,35
41.9938,1000
42.00664,85
42.02902,10
42.30675,27
42.44221,11
43.18176,31
44.00767,41
68.63881,8

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
58.03435,611
58.06558,13
58.14285,9
59.01847,277
59.04737,9
60.02137,75
71.01753,104
71.21543,9
88.04603,1000
88.08083,23
88.09678,25
96.99907,190
112.04634,95
114.02547,180
115.01016,88
115.36733,21
129.41112,6
130.05787,589
130.10223,14
130.40461,9
132.0338,18
156.03674,148
156.06331,11
174.05,324

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
42.00173,53
57.89022,6
58.0348,689
58.06347,16
58.07924,6
58.84457,6
59.01833,73
60.12314,9
70.93708,13
71.01997,108
72.01258,22
84.0504,23
88.04573,1000
88.08118,16
88.10657,7
88.74058,18
96.99809,124
114.02569,20
115.00872,35
130.05555,23
132.0369,7
157.48636,11

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
42.00257,1000
42.26533,23
58.0347,891
58.25155,24
59.02068,72
71.01779,78
88.04499,132

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
37.37688,11
72.9872,462
73.07973,6
73.2486,10
73.31782,11
73.34672,13
73.99499,75
93.02931,19
107.04179,9
119.04326,431
119.91152,7
123.27079,9
134.02831,45
135.03871,886
135.10042,5
135.32692,10
135.35927,8
135.46847,7
159.03369,12
160.72423,45
163.03362,1000
163.08269,19
163.45544,11
163.54038,8
165.35414,8
181.04425,979

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
44.99302,282
45.00634,27
45.74214,9
72.9875,649
73.0207,13
73.39443,15
87.07687,14
105.02594,89
106.03553,17
107.0432,214
119.04423,923
119.10319,8
119.16954,8
119.42866,23
119.94197,9
133.02014,8
134.03053,346
134.07307,8
134.63643,15
135.03775,1000
135.08049,20
135.24203,16
135.38758,6
135.58626,16
142.39945,36
163.03544,456

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
44.99186,561
72.98797,1000
73.01372,85
73.73852,13
74.19036,36
77.03261,292
93.02693,64
117.02905,253
133.01964,101
133.28483,35
134.02902,566
134.07243,37
134.37445,63

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
74.02411,220
85.02906,201
88.44039,22
90.23728,28
116.05072,838
116.08971,24
116.49074,17
130.06503,390
142.06474,811
158.89258,13
159.09318,469
180.27492,99
185.07273,36
186.05083,50
196.19073,43
202.99799,116
203.08432,1000

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
44.09452,13
47.15548,169
49.4794,101
51.44483,75
53.00208,336
56.98293,142
63.96658,24
67.88008,81
72.00787,263
72.49457,49
73.02654,297
73.04596,15
74.0265,81
78.74965,116
87.14757,62
116.04978,1000
116.48337,91
116.776,64
127.34832,43
139.47246,24
142.07041,206
157.21361,19
175.22898,79
199.5363,47

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
43.01942,1000
43.03775,46
43.50396,141
48.10313,333
52.22193,375
55.73836,289
82.3659,142
91.6049,465
106.16698,43
113.6462,43
118.68497,445
124.54286,154
134.09451,115
136.97588,273
146.26844,122

Name: PENTANEDECANOIC ACID
Precursor_mz: 241.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(=O)O
Formula: C15H30O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
241.21757,1000

Name: PENTANEDECANOIC ACID
Precursor_mz: 241.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(=O)O
Formula: C15H30O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
144.64199,8
223.20779,24
241.21728,1000

Name: PENTANEDECANOIC ACID
Precursor_mz: 241.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(=O)O
Formula: C15H30O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
44.9971,1000
176.44078,114

Name: BETAINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.00138,6
44.05054,12
58.00595,1000
58.03467,13
86.02488,56
101.04674,28
116.07285,82

Name: BETAINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
33.62603,7
42.03488,15
46.13531,11
58.00587,1000
58.03472,17
98.90468,12

Name: BETAINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
39.99457,170
58.00593,1000
58.03939,32

Name: 8-HYDROXYQUINOLINE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)N=CC=C2
Formula: C9H7NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
37.25181,10
63.70577,16
79.84833,10
144.04592,1000

Name: 8-HYDROXYQUINOLINE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)N=CC=C2
Formula: C9H7NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
109.84779,43
115.04356,64
115.11103,33
116.05262,56
117.03222,151
117.38935,14
142.03081,303
142.07656,5
144.04756,1000

Name: 8-HYDROXYQUINOLINE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)N=CC=C2
Formula: C9H7NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
32.83673,49
45.81214,74
101.20599,34
114.03621,550
115.04269,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.05003,1000
92.08689,17
92.1184,6
136.03907,269

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.04905,1000
92.08667,17
92.2318,28
93.58352,26

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
92.2318,1000

Name: 4-METHYLVALERIC ACID
Precursor_mz: 115.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES: CC(C)CCC(=O)O
Formula: C6H12O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
33.05356,170
48.75296,80
49.90603,94
50.48374,40
59.98433,351
66.28545,28
69.36508,77
72.92068,28
80.9445,189
82.97915,65
86.08039,203
92.53244,124
107.64957,153
111.64195,104
112.95383,28
115.07389,1000

Name: 4-METHYLVALERIC ACID
Precursor_mz: 115.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES: CC(C)CCC(=O)O
Formula: C6H12O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
39.4763,56
61.69879,629
70.72091,1000
73.04195,161
74.25335,212
74.81745,493

Name: 4-METHYLVALERIC ACID
Precursor_mz: 115.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES: CC(C)CCC(=O)O
Formula: C6H12O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
35.0045,71
41.36312,74
44.34138,170
44.67764,137
54.38388,127
62.16102,86
90.70979,192
90.72928,28
91.96908,66
98.97977,90
113.04645,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
31.0804,6
39.66114,6
40.41765,7
66.81077,8
73.35926,27
81.91124,11
115.81723,20
115.92043,23
116.05081,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
39.0572,51
42.22493,33
45.2,69
51.14649,10
60.87523,57
64.05854,20
68.19287,24
75.36943,19
84.92352,28
86.99544,33
94.58046,36
101.02077,23
105.1777,20
109.0261,32
112.16199,23
116.05069,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
39.02285,654
46.71994,167
49.65079,429
64.5016,464
64.51555,96
71.12818,344
72.81469,522
83.93048,1000
93.48188,417
114.03237,415

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
59.01359,287
90.85007,7
91.05583,710
91.09171,10
153.9755,12
163.07744,1000

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
59.01393,495
59.05321,9
59.54142,14
91.05555,1000
91.0914,27
91.21085,16
91.28057,10
91.33703,27
91.95922,18
95.37996,30
163.07571,183

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
59.01337,1000
91.05509,817
132.98213,49

Name: HORDENINE
Precursor_mz: 164.1080881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
43.51263,8
106.04189,688
106.08051,15
106.09569,8
106.19914,7
106.35584,6
164.10767,1000

Name: HORDENINE
Precursor_mz: 164.1080881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
77.04036,22
80.62323,11
106.04175,1000
106.09537,8
106.16641,9
106.39471,6
135.04875,27
164.10629,26

Name: HORDENINE
Precursor_mz: 164.1080881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
119.05125,1000

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
108.0215,1000
108.06127,36
108.07623,29
123.04592,11
152.01143,755
152.07613,16
152.09125,6
167.03541,318

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
108.02164,1000
108.0615,45
108.07588,38
152.01137,128
167.0367,6

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
108.02128,1000
108.06189,17
108.07691,11
108.13112,15
108.28058,10
108.43853,12
108.52541,11

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
34.64305,33
42.00385,87
42.01307,12
75.11004,7
79.28419,11
125.72245,22
158.57384,33
171.13892,1000

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
39.6043,622
46.86038,175
50.75155,387
71.31302,278
95.24413,1000
120.44793,201

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
30.34275,205
35.01467,126
70.0131,457
111.57759,1000
120.74945,536
131.93505,790
135.12068,707

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
73.02724,18
116.0475,175
129.0529,9
156.07568,13
158.09475,256
184.0776,5
202.08282,1000

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
59.01184,183
73.02676,219
73.05163,9
116.04747,1000
116.07944,23
116.10037,7
116.18714,12
116.27422,41
116.35669,20
116.78446,32
128.04564,57
129.05463,288
129.0998,13
130.06221,114
143.06818,117
158.09262,474
158.12487,27
184.0711,78
202.08314,618

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
116.04677,1000
116.5068,212
142.06077,264
142.08757,15

Name: PALMITIC ACID
Precursor_mz: 255.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
255.19885,5
255.23223,1000

Name: PALMITIC ACID
Precursor_mz: 255.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
255.23315,1000

Name: FOLIC ACID
Precursor_mz: 440.1324054
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
293.07986,5
311.09062,38
396.14001,20
422.12113,14
440.13245,1000

Name: FOLIC ACID
Precursor_mz: 440.1324054
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
128.03566,28
132.04331,14
146.04781,6
162.03954,9
174.03941,5
175.04901,66
176.05787,33
203.08234,10
220.08342,21
221.0939,16
265.08341,16
267.09977,14
268.0853,14
293.07892,76
294.06204,5
310.10553,7
310.13066,6
311.08924,536
334.14244,19
335.12551,7
336.11418,5
353.13638,34
368.11181,10
378.13147,53
379.10992,10
396.14232,306
397.12607,23
422.12179,111
423.10452,22
440.13305,1000

Name: FOLIC ACID
Precursor_mz: 440.1324054
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 79
41.01371,8
41.99804,96
54.03301,9
59.01403,21
66.0094,12
71.0136,8
84.04437,34
85.02869,20
92.05035,189
102.05503,67
104.02414,9
105.03311,5
106.04042,13
117.04375,18
119.03619,21
128.03455,140
129.01675,15
132.04348,678
132.08654,11
132.10534,7
133.02801,14
135.0556,109
136.0401,117
146.04604,47
147.03249,15
147.05492,15
148.03816,7
148.06182,68
149.03016,6
149.07388,12
157.03908,6
159.09018,9
161.03207,11
162.04247,57
162.06969,6
174.04121,55
175.04958,1000
176.05665,110
177.10271,191
182.07058,7
188.93548,11
193.0599,6
197.07979,9
199.10001,7
203.08109,63
220.08512,17
221.093,124
222.07592,21
224.09364,33
225.07294,9
237.08755,7
240.0888,5
241.0729,6
249.08282,10
250.07582,10
256.10951,7
265.0851,22
267.09822,69
268.08312,42
281.10117,8
282.14139,9
283.1209,5
292.09099,26
293.07694,83
293.11401,8
294.06068,6
308.12277,14
309.14284,11
310.10251,37
311.09078,92
334.14117,10
335.12932,34
336.11526,14
351.12019,16
352.15273,5
353.13594,53
354.12517,13
378.13191,26
396.1412,52

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
391.28577,1000

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
391.28581,1000

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
297.21817,24
327.2733,24
329.27992,11
347.29658,6
355.26289,11
373.27391,29
373.31277,9
376.01591,6
391.28611,1000

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
64.97004,20
79.95779,572
79.99201,8
80.96723,6
106.98284,19
124.0083,1000

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
64.96986,19
79.9583,1000
79.99195,32
80.97063,11
124.00739,92

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
63.96308,22
79.95801,1000
79.99198,26
80.01367,7

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
58.03005,40
144.0461,42
145.05406,67
216.09164,1000
216.16763,42
231.11517,662

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99756,10
58.03032,169
132.04386,5
144.04622,1000
144.09172,39
145.05399,434
145.0997,13
157.05217,10
158.06038,5
216.0914,706
216.14661,27
216.16806,23
231.11538,15

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99828,22
58.02971,75
116.05005,19
117.03231,6
118.03165,16
144.04621,1000
144.09148,44
145.05342,16

Name: RIBOFLAVIN
Precursor_mz: 375.1310084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.9976,33
89.02332,17
115.37924,6
184.08447,16
212.09062,12
230.82473,16
241.07389,37
255.09038,1000
255.32532,5
255.48026,10
255.5641,7
255.60896,10
255.62735,5
257.10389,14
297.0992,11
375.13382,384

Name: RIBOFLAVIN
Precursor_mz: 375.1310084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99876,57
59.01461,39
144.0869,10
145.72302,16
156.08185,10
169.07881,9
184.08871,13
212.08549,75
241.07438,119
255.08933,1000
257.106,12
268.09442,7
296.09154,9

Name: RIBOFLAVIN
Precursor_mz: 375.1310084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
41.99762,1000
42.04854,9
42.12071,34
42.28972,8
42.35096,47
59.0142,113
113.92843,13
130.06764,80
144.07999,210
170.07023,128
184.08517,276
185.50632,10
197.05955,433
197.13408,6
197.42952,7
198.06514,373
212.08242,482
212.12588,16
212.48035,19
224.08205,98
240.06524,789
240.13475,12
240.21698,6
240.92312,28
241.07486,678
241.13357,14
255.0888,107
256.09228,57
256.13674,6
256.20707,20
368.68038,26

Name: URSOCHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
407.28014,1000

Name: URSOCHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
407.28055,1000

Name: URSOCHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 65
43.01859,46
57.03481,12
69.03453,89
71.01311,10
71.049,49
95.05295,14
109.06557,7
111.08121,6
121.10066,19
137.05818,15
137.09464,9
139.11212,11
147.1161,9
199.10973,5
203.13956,10
205.1589,10
205.19573,8
207.17499,26
213.12822,9
219.1403,32
219.17253,21
233.15812,11
233.19016,22
237.16411,10
239.14028,8
241.15623,28
243.17248,16
253.20243,12
255.20775,10
271.21278,8
275.20117,6
277.2162,9
287.24707,6
289.21308,29
299.23961,8
309.21766,40
311.23754,16
313.25112,10
315.23132,6
315.26527,17
317.28537,11
325.21716,6
325.25308,203
327.22541,19
327.26968,128
329.24689,6
333.27347,6
335.20403,6
341.25337,31
343.26449,359
343.45649,7
344.26651,14
345.28048,170
345.44673,8
349.21002,10
351.2281,8
353.2507,42
359.26363,12
361.27645,18
369.24952,23
371.25552,29
387.25219,9
389.26673,14
405.26321,34
407.28028,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
448.30952,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
74.02526,35
448.31034,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
72.04447,9
74.02479,1000
84.04597,13
325.25247,10
355.26429,11
384.29019,15
386.31017,28
402.30426,54
404.32149,40
448.30961,159

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
464.3026,1000

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
74.02483,42
464.30296,1000

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
69.03367,8
72.04584,11
74.0246,1000
74.05724,42
95.05068,8
262.1793,10
346.23306,6
353.2509,10
382.28227,6
384.29586,10
400.28658,29
402.30292,93
464.30271,204

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
482.29706,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
482.29765,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95721,15
80.96431,6
106.98032,15
124.0079,14
482.29605,1000

Name: TAUROCHENODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
498.29226,1000

Name: TAUROCHENODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
498.29156,1000

Name: TAUROCHENODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95832,14
80.96587,6
106.98046,8
124.00779,12
498.29171,1000

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
498.29226,1000

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
498.29156,1000

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95832,14
80.96587,6
106.98046,8
124.00779,12
498.29171,1000

Name: TAUROCHOLIC ACID
Precursor_mz: 514.2843978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
514.28244,1000

Name: TAUROCHOLIC ACID
Precursor_mz: 514.2843978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
514.28306,1000

Name: TAUROCHOLIC ACID
Precursor_mz: 514.2843978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.9566,10
80.9641,5
106.97938,9
124.00622,7
514.28221,1000

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 52
39.24054,145
46.63219,90
46.75783,58
48.04032,192
53.13841,57
56.34215,1000
65.1844,351
68.66986,114
78.80376,350
80.16832,196
92.87442,364
96.5679,174
102.79573,241
120.1772,71
124.12947,52
132.45414,305
136.78062,199
176.93521,554
180.96134,64
208.34076,242
242.74361,71
248.81877,121
263.62652,131
269.85927,170
291.75889,440
291.7885,35
310.53166,160
319.35172,656
323.06383,191
340.29326,123
343.63967,139
353.46342,285
369.90059,113
376.2173,186
376.67078,350
378.06665,71
389.99895,381
426.54174,101
443.06327,104
448.61059,45
452.31143,45
457.88368,104
462.86641,92
464.58732,361
550.41443,241
590.02957,156
591.5663,514
615.18762,106
632.89889,531
640.51056,564
641.97173,278
699.94344,114

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 58
40.59235,120
45.57008,73
49.95484,68
61.04086,668
61.05684,43
76.73831,57
77.66968,272
82.1027,124
90.78616,142
91.25701,30
94.12328,39
108.56896,211
109.146,152
111.0015,124
115.10316,22
127.28551,52
148.84343,55
153.30306,96
158.92296,187
163.83583,56
169.40405,120
216.75136,197
232.99425,270
252.83624,150
260.62171,159
268.09296,50
272.76129,30
316.88431,139
323.445,103
348.23596,116
349.04714,102
357.6149,79
391.99195,49
408.00627,431
426.01833,420
426.05376,56
431.67495,88
432.23088,184
435.51165,46
447.07496,30
477.43181,1000
505.25459,241
505.98138,210
506.02047,52
514.54728,162
532.89517,143
542.18559,95
558.26331,78
592.06823,152
592.10128,60
631.05194,201
659.53299,354
659.60607,22
670.37868,154
676.09307,130
681.36588,73
686.1372,325
686.74714,225

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 72
30.97585,168
42.37613,136
57.33395,176
63.70574,98
78.95763,554
79.00254,27
81.72582,99
83.42467,101
86.11586,491
86.14518,40
97.23161,52
99.04173,87
106.82368,102
109.93486,51
113.89178,197
113.90566,55
128.52818,328
138.02422,28
146.56274,94
158.92301,275
159.15208,21
176.93985,296
178.57093,39
222.04339,88
234.61468,161
254.38663,125
257.30515,106
265.92211,430
267.17651,71
267.9229,66
273.37024,75
281.8225,28
287.18216,398
290.96986,149
292.05614,45
328.04986,285
364.44637,24
390.06066,184
394.51076,28
396.74031,110
402.70213,130
404.92305,148
408.01031,491
409.00785,709
409.09949,19
419.04106,150
426.02021,1000
426.08107,47
426.59197,51
427.01314,296
430.16785,192
465.71915,113
482.23973,70
487.97669,734
488.97463,433
494.1858,168
495.119,211
498.37998,90
505.14522,86
530.55642,75
573.68168,35
598.18605,147
615.1799,271
628.00363,74
631.07257,79
678.13868,98
679.13611,417
686.12924,538
686.63915,783
695.15086,325
696.16029,260
697.16255,230

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
58.02964,114
70.02903,7
72.04557,146
74.02429,419
74.05637,12
84.0434,9
98.02485,62
116.03549,572
116.07514,27
116.10471,7
116.39661,5
130.06521,12
136.31845,7
142.06477,11
159.09315,12
183.09114,13
186.05397,12
201.10274,145
203.08259,958
203.13541,39
203.19106,7
245.09276,1000

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
41.9988,8
44.99744,6
57.03383,16
58.02967,366
58.05841,12
58.92772,8
70.02926,23
72.00774,8
72.04501,203
74.0244,1000
74.05694,33
98.02508,198
115.02533,7
116.0351,146
116.04995,390
116.09139,12
116.35892,7
128.04738,7
129.0569,5
130.06635,97
142.06591,101
156.08088,6
159.09221,89
172.07497,8
183.08993,11
186.05765,17
201.10412,61
203.08273,387
203.13744,10
245.09234,8

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
41.00237,53
41.99797,254
42.0344,16
42.95798,6
56.01417,38
57.03404,25
58.02992,771
58.05852,20
58.24371,9
58.32076,10
59.01389,33
59.09568,7
59.56163,8
70.03017,71
72.00919,34
72.04527,32
74.02464,1000
74.07089,20
74.20595,8
74.25386,9
84.04514,15
98.02277,181
106.07013,23
116.05015,737
116.10579,9
116.22819,8
116.31438,7
116.32938,5
116.35325,10
128.04779,38
130.0651,104
140.04852,15
142.06577,142
156.04223,12
156.06961,8
157.07412,9
167.06367,10

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
45.59172,40
51.02398,39
78.03389,1000
78.06619,13
78.1301,15
78.1859,7
78.32421,14
78.59655,15
122.02543,133

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
78.03502,1000
78.08144,22

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
51.02365,437
78.03328,1000

Name: 3,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
42.68141,18
61.22563,31
65.03973,104
65.05756,10
67.02038,98
109.03007,1000
109.08173,6
118.72534,7
153.01967,320

Name: 3,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
65.0397,1000
65.07225,9
65.23225,10
67.01978,837
81.85226,348
81.88926,18
81.90185,10
109.02941,743
109.09508,18
109.3457,24
109.88423,24

Name: 3,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
30.20944,507
52.52917,158
87.31343,728
87.51166,1000
96.94429,368

Name: AMINOADIPIC ACID
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
41.19463,31
43.91492,24
44.9977,80
47.79989,13
50.25744,10
53.30828,8
56.14393,7
58.8076,36
59.013,14
59.57473,8
60.98902,16
73.48377,85
80.4611,8
81.46208,48
83.00295,30
83.28845,40
85.67407,129
85.69567,8
87.88882,54
98.06243,200
98.09025,7
109.82589,19
114.05788,29
116.07125,1000
116.11236,9
116.31108,15
116.44517,26
127.77996,10
136.92721,50
142.05234,786
142.09853,11
142.12395,5
142.27382,8
142.3292,12
160.01483,66
160.06231,958

Name: AMINOADIPIC ACID
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
31.42235,103
39.63049,65
42.90511,9
52.32384,37
53.35698,71
59.0086,373
59.03169,38
60.99271,448
68.04917,35
68.33904,58
74.04751,28
82.96714,32
94.35392,63
96.10807,45
98.06251,232
98.09718,39
101.00603,133
114.00582,73
114.05477,152
116.06931,1000
142.04868,88
148.05143,91

Name: AMINOADIPIC ACID
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
37.33901,470
43.53346,410
61.98871,1000
62.0065,143
93.5387,150
140.95564,930
153.43647,478

Name: SEROTONIN
Precursor_mz: 175.087687
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
42.99977,11
49.81205,18
103.04691,20
124.97524,6
131.01495,15
131.03532,60
144.91492,19
145.05316,67
146.05885,23
175.08746,1000

Name: SEROTONIN
Precursor_mz: 175.087687
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
38.47884,45
43.00062,119
43.23572,38
51.20376,88
68.99402,107
83.59467,12
92.27656,21
101.02064,53
119.03293,27
131.03838,340
131.65554,17
131.864,46
139.7726,11
144.04534,126
145.05375,337
145.30753,47
145.33267,6
175.08981,1000

Name: SEROTONIN
Precursor_mz: 175.087687
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
39.78816,76
41.00241,709
42.99872,1000
46.93645,139
51.50194,235
77.50531,405
84.88178,89
110.93582,69
131.03508,610
137.98673,147
144.04513,696

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
122.03731,29
135.00869,9
164.03452,123
179.05782,1000

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.99905,13
65.99893,43
67.03042,36
79.01689,57
94.04154,113
95.02431,15
107.01316,24
109.02997,7
120.01814,9
121.02709,5
122.036,650
122.0783,18
123.04396,5
135.00749,109
135.03181,80
136.03902,10
164.03405,1000
164.0817,36
164.11527,6
179.05848,506

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
38.00321,136
40.00589,30
41.99806,87
50.00183,6
55.03029,66
65.01366,19
65.99853,1000
66.0291,23
66.08474,5
66.16178,6
66.30869,6
67.03008,90
68.01424,27
68.09811,6
79.01784,706
79.06451,13
79.14418,5
92.00039,21
92.0254,95
93.07571,6
94.04139,353
94.08096,5
94.39474,6
106.67485,7
107.01232,433
107.05226,7
108.22195,5
109.02685,31
120.02025,39
122.03812,47
123.34873,7
135.00739,115
135.03137,272
136.01432,32
136.03914,36
164.03306,62

Name: 5-METHOXYTRYPTAMINE
Precursor_mz: 189.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CCN
Formula: C11H14N2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
143.09908,9
144.04614,210
174.07976,1000
174.12872,13
174.334,6
188.94024,8
189.10342,337

Name: 5-METHOXYTRYPTAMINE
Precursor_mz: 189.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CCN
Formula: C11H14N2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
39.27205,9
116.0524,12
125.03025,20
144.04524,1000
144.09082,17
158.0642,12
174.07969,364

Name: 5-METHOXYTRYPTAMINE
Precursor_mz: 189.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CCN
Formula: C11H14N2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
116.0509,115
118.03019,46
143.32378,5
144.04551,1000
144.10767,5
144.31159,12
144.34499,5
144.41145,10
144.49354,7
144.52877,6
144.9218,6
175.02636,7

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
58.02972,146
130.06916,7
131.0387,24
132.04292,9
145.05306,6
157.05084,14
158.06112,278
158.10834,6
175.08713,10
217.09897,1000

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.99713,57
51.02413,12
58.02952,1000
58.06927,16
58.07671,7
102.03346,15
130.06675,101
131.03768,162
132.04287,8
144.04496,35
145.05328,26
146.06236,23
146.36155,6
157.05378,74
158.06146,818
158.10776,22
158.12663,15
158.24841,5
175.08838,34
217.09812,145

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.99842,626
42.02379,16
42.03958,6
42.07565,10
42.08917,10
42.23644,8
51.02512,41
58.0298,1000
58.05827,31
58.07028,11
77.03997,24
84.99353,16
93.03218,53
101.03958,36
103.04134,16
105.03199,28
117.03181,28
130.06561,90
131.03782,232
132.05014,22
144.04451,67
144.13262,5
146.06072,7
156.0468,22
157.05409,205
158.06206,79

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
42.15836,5
56.01252,20
102.05506,1000
102.09262,17
102.18461,5
102.52723,8
127.07317,7
129.05883,214
129.25186,7
130.06537,170
185.06656,24
231.11404,870

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
42.99766,98
45.03335,239
45.04742,19
56.01302,723
56.18715,17
74.02237,98
102.05429,1000
102.09474,23
102.42872,22
103.07696,21
105.04256,75
128.04668,92
129.05573,435
129.09622,10
130.06536,485
130.12762,5
130.6829,8
159.35174,10
185.0718,36
231.10939,59

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
45.03457,51
56.01264,1000
56.04137,26
130.06474,338

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 292.1037906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
43.01901,17
58.02919,42
83.01267,74
89.02406,1000
89.05976,17
89.14112,6
142.05164,328
142.09905,5
202.07422,19
292.11142,15

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 292.1037906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
44.99876,36
58.02926,68
59.01291,16
83.01269,120
87.00649,16
89.02448,1000
89.05999,19
89.10828,5
94.03006,11
113.02847,16
115.90251,20

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 292.1037906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.99748,174
43.01804,274
43.03249,11
44.99706,134
45.0132,10
45.02253,7
55.01724,164
58.02939,406
58.57046,8
71.01339,90
71.03116,7
81.02028,44
89.02391,1000
89.22317,17
89.77879,22
172.73963,8
192.91072,32

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
30.74393,5
32.23777,9
37.43631,6
37.87808,10
53.43744,16
57.99717,20
77.03855,30
103.05373,1000
103.09496,9
103.3877,5
103.45733,15
103.62498,6
103.88346,27
106.52943,11
109.08723,24
113.34571,9
130.94174,12
138.0389,9
146.97049,81
147.05094,58

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
47.6242,12
71.31585,51
77.04051,1000
88.67902,40
89.07189,28
94.38384,81
103.05303,645
103.09689,14
103.16202,31

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
30.98925,880
38.35628,69
41.38194,128
43.14042,390
47.99516,1000
48.02904,33
73.03074,213
77.0377,773
82.60403,87
89.84118,200
124.29524,38

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
64.04968,6
111.81526,10
129.05903,234
172.39187,6
173.10778,1000

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
42.26525,41
99.58588,130
129.06006,1000
130.06428,220
173.10692,919

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
42.00264,742
42.01485,83
42.02834,33
42.99895,1000
43.0233,25
64.72456,27
141.17042,34

Name: INDOLEACETIC ACID
Precursor_mz: 174.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
128.04104,61
130.01017,37
130.0597,1000
130.1181,5
130.21288,16
146.05208,19
174.04991,165

Name: INDOLEACETIC ACID
Precursor_mz: 174.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
128.04304,1000
128.13526,25
130.05977,928
130.12127,19
130.24024,34
130.49421,45
130.73016,34

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
56.01438,118
77.03912,637
77.07331,10
77.19049,6
77.49616,5
132.04709,35
134.06045,1000
134.10415,16
134.23573,18
160.04165,56
178.05139,761

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.9977,91
56.01395,27
77.03915,1000
77.07431,16
77.0857,8
77.47153,26
77.50157,15
77.56961,15
132.04269,91
134.06048,73

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
56.01438,118
77.03912,637
77.07331,10
77.19049,6
77.49616,5
132.04709,35
134.06045,1000
134.10415,16
134.23573,18
160.04165,56
178.05139,761

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.9977,91
56.01395,27
77.03915,1000
77.07431,16
77.0857,8
77.47153,26
77.50157,15
77.56961,15
132.04269,91
134.06048,73

Name: INDOLEPROPIONIC ACID
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
35.303,21
39.72887,7
55.38346,5
57.19826,9
59.01348,1000
59.05105,11
59.19474,16
59.62417,15
72.93315,35
77.96185,12
80.51723,16
92.10046,39
96.59525,6
116.05177,161
118.56303,23
131.01498,127
131.04192,64
132.47807,26
141.95436,23
144.04838,125
144.07826,52
154.20391,32
162.31371,31
188.02377,170
188.06899,137

Name: INDOLEPROPIONIC ACID
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
31.42042,36
32.54459,23
40.54921,47
42.99849,110
49.99803,50
59.01361,1000
59.05562,17
59.07973,15
66.85308,8
93.03244,167
93.47827,14
113.26862,8
116.04863,90
117.03358,85
117.06916,11
117.87905,44
120.76812,23
128.03568,35
128.55921,7
140.22464,70
144.04463,53
144.07947,43
146.06176,78
148.03904,23
152.25887,18
160.03736,39
160.08227,60
162.64597,28
170.50443,22

Name: INDOLEPROPIONIC ACID
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
36.0441,574
51.77845,376
52.06707,39
58.56528,155
60.3757,462
68.89511,157
71.37148,54
76.72401,583
138.49734,39
145.77274,180
146.08553,172
160.33911,1000
160.38009,55
173.33041,62

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
32.53686,5
40.77207,20
58.67533,98
81.77347,9
117.03243,150
120.05178,7
134.03762,1000
134.2115,6
134.24016,5
134.51774,10
134.63057,16
134.64683,17
149.05964,143
161.04068,15
175.88246,9
178.02727,119
178.05992,6
193.04958,64

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
52.7163,14
78.27105,15
80.12791,47
91.05467,67
117.03317,335
133.02696,63
134.03873,1000
134.10281,9
179.77067,15

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.97841,33
58.81915,217
67.28308,201
67.80293,31
67.90599,51
89.03951,1000
89.19703,182
105.93712,36
106.04078,908
132.74272,320
161.88396,124
169.85529,186
186.92669,156

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
32.53686,5
40.77207,20
58.67533,98
81.77347,9
117.03243,150
120.05178,7
134.03762,1000
134.2115,6
134.24016,5
134.51774,10
134.63057,16
134.64683,17
149.05964,143
161.04068,15
175.88246,9
178.02727,119
178.05992,6
193.04958,64

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
52.7163,14
78.27105,15
80.12791,47
91.05467,67
117.03317,335
133.02696,63
134.03873,1000
134.10281,9
179.77067,15

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.97841,33
58.81915,217
67.28308,201
67.80293,31
67.90599,51
89.03951,1000
89.19703,182
105.93712,36
106.04078,908
132.74272,320
161.88396,124
169.85529,186
186.92669,156

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
37.83428,54
43.00835,115
50.99376,110
54.62117,120
73.25949,171
81.65565,66
84.83231,118
87.69211,122
98.32616,78
104.65758,96
107.33559,184
121.04081,73
156.74373,70
175.8674,52
186.24979,83
187.61573,138
201.91961,289
201.96857,482
202.03955,1000

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
42.99642,906
50.43472,206
50.4631,29
57.25307,208
62.03528,82
68.72727,134
74.45678,63
84.99903,948
126.2185,178
130.0078,1000
132.03538,187
134.80929,94
151.08704,189
186.94749,116
196.12888,96

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
35.27019,670
48.97297,345
61.04321,339
61.62259,273
66.67976,219
75.66502,766
98.90458,359
103.99627,134
110.32451,431
130.26822,446
130.63894,1000
166.04112,485
168.38252,132
196.37231,567
199.32002,412

Name: INDOLELACTIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
43.01491,78
43.02775,7
50.25362,9
59.00878,52
63.55041,7
72.98846,39
75.00322,50
116.04434,130
116.64892,9
128.04678,28
130.06174,141
130.08378,11
142.0621,82
158.05586,1000
158.10307,17
158.12014,14
186.05114,250
196.37252,11
202.42777,7
204.06213,977

Name: INDOLELACTIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
32.41236,63
40.98107,15
44.99375,338
56.99488,352
59.00914,175
68.1412,11
70.63509,6
115.2776,7
115.53882,24
116.04607,535
128.04256,107
128.43558,16
129.5426,26
130.06199,1000
130.12342,8
132.03738,29
142.06131,260
158.05625,893
158.10743,6
158.19048,8
158.20796,20
158.42492,15
158.45724,20
158.49224,17
186.04995,89

Name: INDOLELACTIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
36.18501,218
44.99384,838
54.17929,85
72.98797,271
116.04659,1000
116.186,33
130.06182,754
130.12743,224
142.05877,570
177.42512,263

Name: CROTONIC ACID
Precursor_mz: 85.02950343
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHQCZJRKDOVOX-NSCUHMNNSA-N
SMILES: CC=CC(=O)O
Formula: C4H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.00197,5
41.03917,1000
85.00985,5
85.0294,929

Name: CROTONIC ACID
Precursor_mz: 85.02950343
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHQCZJRKDOVOX-NSCUHMNNSA-N
SMILES: CC=CC(=O)O
Formula: C4H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
31.14026,10
39.59578,7
41.03909,1000
41.07182,8
41.21449,14
50.53354,18
58.93763,17
60.36136,36
79.97847,16
84.95043,86
85.02963,193

Name: CROTONIC ACID
Precursor_mz: 85.02950343
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHQCZJRKDOVOX-NSCUHMNNSA-N
SMILES: CC=CC(=O)O
Formula: C4H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
34.39402,176
42.99842,1000
53.44616,159

Name: TIGLIC ACID
Precursor_mz: 99.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N
SMILES: CC=C(C)C(=O)O
Formula: C5H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
55.05376,319
99.04685,1000

Name: TIGLIC ACID
Precursor_mz: 99.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N
SMILES: CC=C(C)C(=O)O
Formula: C5H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
88.07844,1000

Name: 3-HYDROXYISOVALERIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N
SMILES: CC(C)(CC(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
35.01345,22
44.99785,117
71.0504,1000
71.08415,14
71.18093,5
71.54627,7
84.69299,13
115.2973,7
117.0554,839

Name: 3-HYDROXYISOVALERIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N
SMILES: CC(C)(CC(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
44.9974,209
45.01561,287
45.05074,8
71.04108,88
71.05018,1000
71.0841,10
72.95805,91
99.00924,138
99.92323,127

Name: 3-HYDROXYISOVALERIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N
SMILES: CC(C)(CC(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
35.01345,22
44.99785,117
71.0504,1000
71.08415,14
71.18093,5
71.54627,7
84.69299,13
115.2973,7
117.0554,839

Name: 3-HYDROXYISOVALERIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N
SMILES: CC(C)(CC(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
44.9974,209
45.01561,287
45.05074,8
71.04108,88
71.05018,1000
71.0841,10
72.95805,91
99.00924,138
99.92323,127

Name: PYROGALLOL
Precursor_mz: 125.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
53.03913,44
69.03519,29
79.01905,50
81.03316,82
97.02836,45
107.01587,11
124.01668,27
125.02441,1000

Name: PYROGALLOL
Precursor_mz: 125.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
37.00598,7
41.03954,27
41.18554,18
41.29044,7
41.99832,29
44.9973,101
51.02392,391
51.20534,11
51.29219,6
51.40699,7
53.03828,65
55.01791,64
67.01805,73
69.03417,227
79.01881,1000
79.06726,12
81.03391,122
81.05124,8
81.28942,14
89.68004,18
97.02941,112
97.38917,8
107.01382,102
124.01652,376
124.05944,8
124.14856,5
125.02366,716

Name: PYROGALLOL
Precursor_mz: 125.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.00328,212
41.06097,21
41.32171,144
44.99753,669
45.02023,15
51.02318,1000
51.04383,13
67.01829,389
67.89427,73
69.03335,449
79.01529,544
108.02679,631

Name: 4-NITROPHENOL
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
45.99328,6
92.02725,5
108.02149,268
108.06113,9
138.02002,1000

Name: 4-NITROPHENOL
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
45.99346,103
92.02699,134
108.02165,1000
108.06103,41
108.07613,37
138.02044,314

Name: 4-NITROPHENOL
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
40.01867,6
41.0015,27
45.99353,1000
46.02804,15
46.12786,12
46.43284,6
92.02792,110
92.1258,10
108.02466,35

Name: THYMOL
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)C(C)C)O
Formula: C10H14O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
134.07404,13
149.0976,1000

Name: THYMOL
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)C(C)C)O
Formula: C10H14O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
107.05067,32
133.066,61
134.07384,54
147.08188,47
149.09764,1000

Name: THYMOL
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)C(C)C)O
Formula: C10H14O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
39.02324,14
41.0034,57
42.99989,19
43.01897,6
65.03932,134
67.01878,6
76.9688,11
77.04012,12
79.0529,7
89.04031,8
91.05506,17
92.02708,245
103.05408,31
105.07042,28
106.04181,99
107.05031,386
108.05544,12
116.02594,7
117.03541,23
118.04234,139
130.043,22
131.05097,253
132.05724,23
133.06609,1000
133.1269,8
133.25431,6
147.08223,42
149.0976,16

Name: 2,4-DICHLOROPHENOL
Precursor_mz: 160.9566441
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)Cl)O
Formula: C6H4Cl2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
34.96846,34
124.97945,174
160.95691,1000

Name: 2,4-DICHLOROPHENOL
Precursor_mz: 160.9566441
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)Cl)O
Formula: C6H4Cl2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
33.45434,73
34.96898,493
34.99176,12
61.00783,72
89.00244,525
89.23627,17
124.98021,877
125.02504,14
133.0587,16
160.9568,1000

Name: 2,4-DICHLOROPHENOL
Precursor_mz: 160.9566441
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)Cl)O
Formula: C6H4Cl2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
34.96846,1000
42.00372,157
89.00161,574
89.01999,43

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 171.0121391
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
79.95777,43
107.05113,47
171.01335,1000

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 171.0121391
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
79.95758,1000
79.99162,42
80.96495,15
106.0431,16
107.05059,523
107.08999,21
171.01295,689

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 171.0121391
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
77.03983,14
79.95764,1000
80.96518,14
107.05025,32

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
44.99749,98
92.79088,11
102.05636,1000

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
71.01413,1000
71.68165,131
102.05382,573

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
72.98957,292
73.02183,7
73.99819,22
77.17225,10
77.19912,9
101.03356,22
103.05051,520
103.19666,6
119.04447,158
121.0222,11
147.03885,1000
147.0849,17
147.10362,11
147.17943,6
147.5375,9
165.04889,336

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.00115,17
72.98943,551
73.03486,7
73.11987,8
73.4114,6
73.99729,133
74.07099,7
77.03472,85
91.05101,153
103.05132,1000
103.08778,17
103.10478,13
103.20695,5
103.5182,6
103.91064,7
117.02715,48
119.04412,412
119.09124,5
120.06085,8
122.0301,39
147.03987,99
165.05268,25

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
44.99593,97
45.10692,18
72.98939,979
89.0355,141
92.48869,45
101.03526,1000
101.07523,23
117.03151,242
117.26267,20

Name: ALPHA-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWXBTNAVRSUOJR-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.03933,42
44.99744,19
45.00598,10
57.03455,317
57.06799,6
85.02999,248
101.02456,151
103.04109,276
129.02009,1000
129.06205,35
147.02945,246

Name: ALPHA-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWXBTNAVRSUOJR-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
35.01343,31
41.03918,51
44.99764,36
55.01785,40
57.03444,1000
57.06349,18
57.12589,6
57.21621,6
57.35361,6
59.05072,23
85.02934,312
101.0246,315
101.06624,6
103.04047,174
129.01934,210

Name: ALPHA-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWXBTNAVRSUOJR-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
55.01811,138
57.0341,1000
57.06609,12
57.0802,7
58.81838,17
83.01286,126

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99864,361
42.02276,8
91.01991,107
93.03597,261
93.07257,6
118.0311,554
118.0873,14
118.09933,7
136.04249,1000

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
39.02323,11
41.99875,576
42.02367,12
42.03346,10
65.00356,25
65.04027,55
90.03514,36
91.01989,340
91.05569,8
93.03569,1000
93.08581,22
116.01645,11
118.03141,599
118.08783,8
136.04208,151

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
39.0243,51
39.19663,13
41.00312,193
41.15116,8
41.74754,14
41.99876,1000
42.02373,21
42.03353,27
42.19197,9
49.00806,76
50.00222,81
65.00402,277
65.04061,913
65.0717,14
65.08403,16
65.16396,6
65.22149,17
65.86008,9
67.01886,27
74.00401,83
75.02382,38
90.03842,28
90.18869,22
91.0201,320
91.05948,7
93.03521,853
93.06534,28
93.08654,12
93.10578,5
93.27929,6
118.03193,75

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 153.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
51.0238,6
95.01387,40
108.02154,39
109.02959,37
123.00867,13
137.02454,19
138.03212,1000
153.05544,453

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 153.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.003,12
51.02385,136
65.03931,36
67.01881,8
68.99774,10
69.03404,10
92.02659,6
93.03388,18
95.01363,1000
108.02147,473
109.02956,384
123.0088,149
137.02447,215
138.03206,964
153.05567,18

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 153.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.00309,222
51.02396,908
53.00292,58
55.0187,6
65.00258,7
65.03916,50
67.01871,40
68.99789,302
93.03456,25
95.01379,1000
108.02106,17
109.02919,18
137.02353,8

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
91.04454,509
91.0816,7
91.69427,6
92.05264,140
135.03509,1000
135.07914,13
135.09714,13
135.20219,5
135.49452,7
136.04318,166
163.4264,7
164.07418,744

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
43.01812,6
91.04427,1000
91.08003,13
91.09483,8
91.12274,6
91.16314,5
91.18452,9
92.05252,188
121.57936,8
135.03437,256
136.0433,9
164.07282,41

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
38.01683,56
43.01976,73
43.39604,6
64.02212,54
82.64039,6
85.71202,58
90.03836,24
91.04406,1000
91.07961,9
91.16587,11
91.29465,7
91.39959,11
91.67763,10
92.04988,32
93.45413,11

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
72.98957,292
73.02183,7
73.99819,22
77.17225,10
77.19912,9
101.03356,22
103.05051,520
103.19666,6
119.04447,158
121.0222,11
147.03885,1000
147.0849,17
147.10362,11
147.17943,6
147.5375,9
165.04889,336

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.00115,17
72.98943,551
73.03486,7
73.11987,8
73.4114,6
73.99729,133
74.07099,7
77.03472,85
91.05101,153
103.05132,1000
103.08778,17
103.10478,13
103.20695,5
103.5182,6
103.91064,7
117.02715,48
119.04412,412
119.09124,5
120.06085,8
122.0301,39
147.03987,99
165.05268,25

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
44.99593,97
45.10692,18
72.98939,979
89.0355,141
92.48869,45
101.03526,1000
101.07523,23
117.03151,242
117.26267,20

Name: TRICARBALLYLIC ACID
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)C(=O)O)C(=O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
69.03383,164
71.01314,14
85.02885,8
87.04457,238
113.02395,117
115.00305,5
131.0346,80
157.01374,1000
175.0243,132

Name: TRICARBALLYLIC ACID
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)C(=O)O)C(=O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.0026,43
41.03866,16
59.01317,34
69.03377,1000
71.01327,111
85.02894,36
87.04446,808
113.0239,146
115.00302,8
131.03437,36
157.01383,177

Name: TRICARBALLYLIC ACID
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)C(=O)O)C(=O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.00269,858
41.03871,47
51.02276,10
59.01318,64
67.01749,10
69.03383,1000
71.01339,257
76.96817,7
85.0294,10
87.04454,264
98.00101,13

Name: ALPHA-LIPOIC ACID
Precursor_mz: 205.0362457
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGBQKNBQESQNJD-SSDOTTSWSA-N
SMILES: C1CSSC1CCCCC(=O)O
Formula: C8H14O2S2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
32.9803,11
58.99595,11
59.01366,8
63.94491,168
64.95261,414
72.00379,8
93.0712,336
127.05942,233
137.06134,10
139.07699,42
141.09253,5
159.04926,56
171.04917,1000
205.037,20

Name: ALPHA-LIPOIC ACID
Precursor_mz: 205.0362457
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGBQKNBQESQNJD-SSDOTTSWSA-N
SMILES: C1CSSC1CCCCC(=O)O
Formula: C8H14O2S2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
32.98025,18
58.99597,35
59.0138,54
63.94495,599
64.95259,1000
67.05549,12
72.00404,35
73.01146,22
85.01183,12
86.01972,11
93.07124,180
98.01983,32
99.02752,31
115.05901,16
127.05944,159
139.07728,12
141.09264,7
159.04902,16
171.0493,47

Name: ALPHA-LIPOIC ACID
Precursor_mz: 205.0362457
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGBQKNBQESQNJD-SSDOTTSWSA-N
SMILES: C1CSSC1CCCCC(=O)O
Formula: C8H14O2S2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
32.98026,9
41.00308,5
56.9805,7
58.99581,23
59.01386,20
63.94497,1000
64.95263,950
72.00432,6
73.01162,17
85.01235,6
97.01223,10
98.01992,8
99.02776,12

Name: BUTYLATED HYDROXYTOLUENE
Precursor_mz: 219.1754394
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Formula: C15H24O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
131.01414,23
219.17568,1000

Name: BUTYLATED HYDROXYTOLUENE
Precursor_mz: 219.1754394
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Formula: C15H24O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
131.01275,12
203.14335,8
219.1759,1000

Name: BUTYLATED HYDROXYTOLUENE
Precursor_mz: 219.1754394
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Formula: C15H24O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
42.99824,1000
203.14502,836
219.17345,906

Name: MYRICETIN
Precursor_mz: 317.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
107.01294,5
137.02402,22
151.00143,14
178.99375,64
317.01357,1000

Name: MYRICETIN
Precursor_mz: 317.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
37.01226,15
63.02573,24
65.005,27
83.01489,6
107.01463,47
109.03042,58
125.02288,16
130.04104,8
137.02262,388
137.06562,11
137.08406,6
148.01237,13
151.00058,1000
151.04737,25
151.06592,22
152.00875,12
158.03634,12
162.99722,14
164.009,18
165.01576,45
178.99414,784
179.06345,18
179.07745,5
190.99306,14
192.00047,86
193.00846,20
199.02955,5
217.03948,5
221.03688,17
227.02489,18
231.01763,6
245.0371,5
255.01201,17
261.02567,18
271.01165,51
273.0221,6
289.02002,34
299.0029,18
300.01204,7
317.01346,732

Name: MYRICETIN
Precursor_mz: 317.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 70
41.00623,75
53.04064,17
57.03659,7
63.0261,376
63.05562,7
65.00573,471
65.03695,6
80.03045,12
81.03603,173
83.01567,202
89.00497,36
91.99013,9
93.03586,11
96.02089,8
105.03369,23
107.01476,480
107.05363,8
107.22681,7
107.9442,5
108.02177,9
108.99052,31
109.03008,1000
109.06851,23
111.00791,10
120.02266,5
121.02724,24
124.01554,30
125.02159,42
132.01768,14
135.00585,40
136.01152,18
137.0234,632
137.87051,5
139.05027,17
145.06263,6
147.00385,31
147.04521,14
151.00103,407
151.05169,11
152.00714,17
155.05014,29
157.02235,8
161.0198,10
161.06113,15
163.00162,9
164.00686,28
165.01416,67
171.04039,8
174.02569,14
175.03348,9
178.99716,48
182.02886,8
183.03735,19
185.02075,16
188.04075,13
191.03056,24
199.03456,10
201.01039,6
205.00623,16
215.02541,14
227.02375,11
227.32758,14
231.01585,7
232.02568,10
239.02272,5
243.0206,5
254.00984,9
259.01385,19
271.01748,57
286.98389,9

Name: BETA-LACTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
44.99722,8
59.01457,74
71.01391,137
73.03027,160
73.04629,14
73.20377,10
81.03565,32
83.01339,124
87.00743,33
89.02511,270
89.16771,6
89.25319,12
97.03002,196
97.80789,6
99.04379,34
101.02467,688
101.06311,9
101.25475,11
101.47183,7
113.02527,146
115.04143,123
115.07366,6
119.03636,98
125.02318,32
131.03314,15
135.0025,23
139.00105,16
143.03427,386
143.28279,6
143.3993,10
143.47006,7
143.59081,8
149.04679,77
161.04627,1000
161.11134,9
161.16035,6
161.42346,5
162.15483,18
163.00119,13
179.05615,456
179.92312,14
221.06789,48
221.39197,5
262.98748,18
263.07453,9
341.08299,55
341.11024,28

Name: BETA-LACTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
43.019,189
44.99836,238
45.02283,6
56.99663,26
59.01373,579
59.04251,8
59.05795,8
59.66315,6
69.04301,19
71.01389,508
71.04835,14
71.41869,12
73.02969,547
73.23344,11
73.44773,5
83.01337,140
83.03166,9
83.42483,11
85.02929,56
87.00924,247
88.55146,7
89.02448,936
89.07142,11
89.40754,25
89.7265,7
97.02975,441
97.14963,10
97.17592,7
101.02486,1000
101.06344,10
101.52785,15
113.02462,247
113.32804,14
114.91728,8
115.03819,190
119.03458,106
125.0249,142
125.06452,6
133.04747,40
139.04368,8
140.98766,28
143.03366,59
149.04556,84
161.04639,222
179.05808,85
202.16234,20
221.06632,37
221.40753,9
246.39368,8
278.94425,20
341.06915,85

Name: BETA-LACTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
43.0183,189
53.03945,7
55.01788,75
57.03302,31
59.01379,1000
59.0555,16
69.03329,77
71.01442,278
71.0461,6
71.3503,11
71.64498,10
73.02951,458
73.15277,8
83.0133,101
84.99155,55
85.02899,148
87.00834,120
87.02642,5
89.0257,16
95.0169,16
97.029,125
101.02562,50
108.02125,32
166.44906,10

Name: VALSARTAN
Precursor_mz: 434.2197638
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
116.07324,8
156.14153,6
179.08996,67
235.10146,8
304.16349,12
350.1687,135
390.23713,8
391.20835,28
406.22097,5
416.21668,6
434.22949,1000

Name: VALSARTAN
Precursor_mz: 434.2197638
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
42.01034,41
100.07778,7
101.06237,26
116.07363,209
116.11408,7
141.13092,65
156.14249,88
178.0821,58
179.08981,1000
192.08488,161
200.13163,12
206.08854,8
207.09549,35
234.13297,7
235.10342,140
248.14697,15
250.11582,6
276.15522,53
278.15983,9
294.15582,31
304.16122,244
304.22647,9
307.15157,69
316.2092,6
322.16331,13
332.20797,30
334.22249,10
350.16841,683
362.23021,28
390.23744,33
391.20883,141
416.21816,14
434.22692,426

Name: VALSARTAN
Precursor_mz: 434.2197638
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
41.99846,21
42.00988,68
83.05006,6
99.08413,8
100.07824,93
101.06197,60
114.09368,14
116.07382,208
116.11428,6
117.04701,17
125.0989,28
141.13018,43
156.14166,132
165.0726,16
177.07433,8
178.08193,648
178.13165,27
178.14968,22
179.08932,1000
179.13955,47
179.15825,41
192.08506,135
194.10573,9
204.08716,22
205.10364,11
206.08657,34
207.09452,52
222.111,6
234.13238,5
235.10306,22
246.13157,6
247.14353,8
248.14659,21
276.15432,36
307.14562,11
332.21099,11

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
95.04818,18
123.04579,225
123.23793,6
144.67629,12
167.03594,1000

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00395,384
67.01704,386
67.03317,41
95.04814,76
108.02193,436
121.03154,1000
121.07083,77
121.45355,69
123.04469,444
123.06892,14

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
92.0304,510
121.02958,1000
121.08256,8

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
35.05168,18
39.56916,6
43.57022,13
59.01347,1000
59.05521,7
59.23228,25
61.95099,17
74.03109,81
77.08676,87
86.57128,25
89.02316,150
99.73241,32
100.03969,266
100.19456,68
101.02478,184
119.03692,74
119.6114,12
119.87991,17
142.05147,172
152.127,9
154.18704,42
173.06766,16
188.97915,10
189.167,19
205.47781,29
212.36908,20
215.87818,34
219.99319,128

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
40.63854,153
41.42479,100
43.55194,185
58.59581,105
59.01383,1000
59.19526,28
59.342,31
59.38502,33
59.83395,74
75.50225,44
83.11564,13
84.32565,16
84.855,241
86.28703,50
89.48962,20
90.81956,49
91.38681,69
100.03902,138
101.09064,55
118.07719,338
139.40371,63
149.00937,63
155.27649,55
182.55835,49
186.5162,28
206.73506,26

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
31.31014,243
32.09767,33
33.86205,1000
42.89843,51
43.22679,94
52.50548,210
54.49042,33
59.01368,962
67.02399,154
70.4088,114
76.69627,417
84.65469,136
84.99399,90
85.94842,505
85.97407,33
91.93034,274
97.20086,187
116.64118,159
125.88217,122
136.2593,264
153.19175,49
170.20521,34
181.18183,24
193.03699,148
195.44724,156
207.16439,77

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
67.05488,1000
67.09765,15
67.10919,7
67.27335,7
67.3025,24
111.04521,234

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
67.05344,1000
93.35492,241

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
67.05488,1000
67.09765,15
67.10919,7
67.27335,7
67.3025,24
111.04521,234

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
67.05344,1000
93.35492,241

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
72.04428,8
74.02415,1000
74.05613,34
74.07958,10
82.0649,5
98.0632,10
100.0762,105
144.06673,130

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
56.01355,40
67.04358,18
74.02461,1000
74.07073,15
74.09131,7
74.25715,8
82.06457,13
84.04522,27
98.06067,31
100.07429,30

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
67.04142,156
74.02406,1000
74.05906,36
141.921,13

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
72.04428,8
74.02415,1000
74.05613,34
74.07958,10
82.0649,5
98.0632,10
100.0762,105
144.06673,130

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
56.01355,40
67.04358,18
74.02461,1000
74.07073,15
74.09131,7
74.25715,8
82.06457,13
84.04522,27
98.06067,31
100.07429,30

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
67.04142,156
74.02406,1000
74.05906,36
141.921,13

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 158.1186528
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
158.11863,1000

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 158.1186528
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
44.99705,213
57.03562,55
140.11353,73
158.11905,1000

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 158.1186528
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
86.09309,1000

Name: PHTHALIC ACID
Precursor_mz: 165.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Formula: C8H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
77.03974,941
77.07299,36
77.0867,32
121.02977,1000
121.07093,42
165.02093,74

Name: PHTHALIC ACID
Precursor_mz: 165.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Formula: C8H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
77.03967,1000
77.07327,31
77.08665,35
78.04245,9
121.02953,62

Name: PHTHALIC ACID
Precursor_mz: 165.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Formula: C8H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
77.03981,1000
77.05702,86

Name: 3-CHLORO-TYROSINE
Precursor_mz: 214.0276449
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
34.96969,44
72.00906,112
72.02824,7
89.04027,12
117.03452,98
126.99613,54
134.05923,68
140.00256,76
140.30864,6
153.01066,254
160.04134,11
196.01294,21
197.00093,619
197.05109,10
197.07816,9
212.90552,15
214.02686,1000

Name: 3-CHLORO-TYROSINE
Precursor_mz: 214.0276449
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
34.96905,51
72.00873,287
72.09547,6
74.02396,41
89.04069,55
89.12789,5
106.04128,100
106.06718,49
107.05328,54
117.03482,1000
117.07587,21
117.22871,7
118.9604,6
121.02816,24
126.99581,118
132.04485,11
134.06033,176
134.42091,9
140.00216,9
153.01138,336
153.07659,5
153.35174,7
160.03716,55
197.00123,218
198.04167,12
200.73607,15
214.02878,32

Name: 3-CHLORO-TYROSINE
Precursor_mz: 214.0276449
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
47.15536,16
49.00728,98
72.00693,82
89.03971,1000
89.07539,20
89.13116,8
89.14765,20
117.03517,390
117.07569,13
117.09177,10
131.03756,52

Name: RESVERATROL
Precursor_mz: 227.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
143.0433,10
157.0569,5
159.07208,6
183.07136,17
185.05158,52
227.05913,1000

Name: RESVERATROL
Precursor_mz: 227.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
41.00096,400
41.02507,10
55.01502,9
64.99853,8
65.03549,17
77.03667,12
81.0271,5
93.02887,26
105.02955,15
107.00858,9
107.04505,18
108.018,11
115.05206,10
117.02725,22
119.0455,44
121.02558,14
126.37903,8
131.03934,6
141.06301,60
143.04235,728
143.08778,23
145.02048,53
153.06264,9
155.07739,6
156.05277,6
157.05751,98
159.07402,206
165.06268,10
167.04089,11
168.05004,31
169.02014,5
170.02706,16
171.07044,8
180.05162,8
181.05647,67
182.06433,184
183.03716,11
183.07096,196
184.04278,21
185.05095,988
185.10166,35
185.13832,9
199.06745,12
208.04716,10
209.04397,11
212.03382,6
225.04323,27
227.05909,1000

Name: RESVERATROL
Precursor_mz: 227.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
41.00094,778
41.02513,21
41.04247,5
51.02125,10
64.99993,62
65.03576,117
77.03416,11
89.0351,19
92.01982,45
93.02782,30
114.04003,12
115.04937,382
115.10752,6
116.01918,16
117.02799,246
118.73014,7
119.04349,66
121.0218,11
130.03975,28
139.04582,29
141.02532,22
141.06208,19
142.03765,40
143.04228,1000
143.08746,30
143.32021,5
143.98805,5
145.01901,9
153.05882,18
155.04699,10
156.05102,35
157.06161,22
159.07522,33
167.04077,38
169.05889,23
180.04729,18
181.05559,67
182.06223,24
183.03379,17
183.07283,8
184.0383,10
185.05222,24
197.04941,10
207.0295,12

Name: PROCAINAMIDE
Precursor_mz: 234.1611863
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.99907,8
92.05049,165
111.09214,6
135.05659,9
161.07185,11
206.13076,33
234.16178,1000

Name: PROCAINAMIDE
Precursor_mz: 234.1611863
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
40.01949,7
41.99854,49
72.08716,6
92.05075,1000
111.09262,12
119.03772,42
134.06126,12
135.05616,24
147.05645,23
148.06452,11
161.07297,33
187.11303,6
190.0999,8
206.13104,37
234.16151,194

Name: PROCAINAMIDE
Precursor_mz: 234.1611863
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.9989,147
66.03253,19
70.06527,14
91.04238,99
92.05031,1000
92.08551,11
92.27605,8
117.04651,10
118.06708,7
119.03912,34
119.06027,8
120.04412,17
147.05598,46
157.0615,10
208.93641,7

Name: ALPHA-ARBUTIN
Precursor_mz: 271.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJRNKVDFDLYUGJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
Formula: C12H16O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
43.01932,18
59.01481,38
60.99789,6
71.01396,72
73.03098,11
83.01554,9
85.03013,13
89.02464,41
101.0246,100
103.0403,12
108.0223,1000
108.06149,26
109.03068,456
109.06735,8
113.025,31
121.03199,11
123.04548,31
133.03018,16
134.03618,13
136.05306,7
151.04177,289
161.04371,19
163.04097,74
181.04943,7
193.05132,12
211.0594,13
271.08336,145

Name: ALPHA-ARBUTIN
Precursor_mz: 271.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJRNKVDFDLYUGJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
Formula: C12H16O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
59.01426,23
71.01454,21
73.02944,5
83.01367,6
101.02256,7
107.05203,6
108.02223,1000
108.06196,32
108.07742,32
109.03044,45
121.02938,9
123.04478,23
133.03042,12
135.04719,7
151.04095,16
163.04105,10

Name: ALPHA-ARBUTIN
Precursor_mz: 271.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJRNKVDFDLYUGJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
Formula: C12H16O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
43.01802,18
55.02111,8
67.05572,10
93.03372,11
108.02273,1000
108.07642,29
109.03036,11
135.04744,5

Name: ESCULIN
Precursor_mz: 339.0721561
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
133.03125,5
177.01948,1000
339.07182,986

Name: ESCULIN
Precursor_mz: 339.0721561
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
133.03007,9
176.01216,14
177.01974,1000
339.07445,19

Name: ESCULIN
Precursor_mz: 339.0721561
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.00281,7
77.03922,19
81.03368,8
89.04017,47
93.03415,9
104.02664,44
105.03513,134
107.01301,9
109.02775,7
121.02982,23
133.0303,262
133.07382,9
148.01622,47
149.02518,40
176.01249,40
177.01967,1000
177.07004,43

Name: SUCRALOSE
Precursor_mz: 395.0072746
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Formula: C12H19Cl3O8
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
34.96909,161
87.00808,12
101.02771,5
140.21681,6
143.03557,11
161.04437,6
214.98713,10
323.05887,7
359.03116,232
395.0093,1000

Name: SUCRALOSE
Precursor_mz: 395.0072746
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Formula: C12H19Cl3O8
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
34.96944,1000
34.99201,17
35.07018,14
35.08663,10
35.10723,20
35.15309,7
35.16466,17
35.24758,27
35.30357,10
59.01313,14
59.16808,20
71.01098,9
87.00919,68
101.0248,252
125.02438,68
232.96713,13
359.0342,55
359.86467,8

Name: SUCRALOSE
Precursor_mz: 395.0072746
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Formula: C12H19Cl3O8
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
34.96877,1000
35.00023,24
44.99778,105
45.01331,5
73.02859,132
73.04877,10
101.02521,180
101.06269,19
125.02468,118

Name: GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.99722,87
51.50457,23
55.60376,27
59.01426,1000
59.0442,15
59.05355,7
71.01392,273
71.0462,7
71.59508,6
89.02456,349
89.07432,8
97.00593,14
97.04018,28
97.3927,14
101.02556,96
105.03985,33
109.53873,25
113.03633,92
117.46097,23
119.03469,132
138.06866,34
151.01013,42
161.29409,62

Name: GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99748,190
42.50131,44
42.9599,22
43.01915,51
55.02136,41
59.01421,1000
59.04329,23
59.11458,14
60.10358,84
63.02313,210
71.01418,201
71.7336,48
81.29909,46
115.36854,11
122.03646,207
126.05548,17
135.18639,14
135.98161,47
137.56359,49
139.00507,59
174.38866,28
174.60815,10

Name: GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
34.78269,640
38.32875,242
40.8276,237
43.01763,593
44.99739,1000
45.0298,31
51.65691,130
55.44091,521
59.01536,675
66.94156,217
107.01455,418
160.20899,178

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 135.0563869
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
56.01207,19
78.03526,1000
78.06837,29
78.08146,24
78.09101,11
135.05672,117

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 135.0563869
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
51.0245,64
52.01768,19
78.035,1000
78.06952,25
78.24492,7

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 135.0563869
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
51.02374,1000
51.0575,16
78.03443,813
78.05126,62
78.06949,37

Name: 4-HYDROXYCYCLOHEXANECARBOXYLIC ACID
Precursor_mz: 143.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCFRWBBJISAZNK-UHFFFAOYSA-N
SMILES: C1CC(CCC1C(=O)O)O
Formula: C7H12O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
97.06627,33
125.06142,32
141.05589,9
143.07212,1000

Name: 4-HYDROXYCYCLOHEXANECARBOXYLIC ACID
Precursor_mz: 143.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCFRWBBJISAZNK-UHFFFAOYSA-N
SMILES: C1CC(CCC1C(=O)O)O
Formula: C7H12O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.00363,10
43.0201,12
44.99832,18
55.01756,8
58.00676,6
59.01442,76
60.9926,11
69.03491,45
83.05086,8
93.03425,7
95.05084,297
97.06643,607
99.08158,15
125.06148,102
141.05685,47
143.07193,1000

Name: 4-HYDROXYCYCLOHEXANECARBOXYLIC ACID
Precursor_mz: 143.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCFRWBBJISAZNK-UHFFFAOYSA-N
SMILES: C1CC(CCC1C(=O)O)O
Formula: C7H12O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
33.11439,27
41.00352,349
42.00283,58
42.01089,11
44.99802,294
45.02303,9
49.63947,38
54.72368,12
55.01984,148
55.29593,8
58.00317,22
59.0138,73
63.07092,11
68.31635,5
69.0341,270
69.05091,21
80.91443,95
87.33627,12
90.25087,40
90.41271,7
92.9183,9
93.03587,238
93.0755,9
95.05076,1000
95.08824,33
95.1426,16
95.83542,9
97.0664,45
102.24588,13
114.3421,20
119.34085,19
131.18951,18
132.47155,47

Name: ALLANTOIC ACID
Precursor_mz: 175.0472788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99803,38
59.02447,7
71.0248,13
72.00894,145
89.03562,1000
115.01455,103
132.04128,439
175.04831,7

Name: ALLANTOIC ACID
Precursor_mz: 175.0472788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.9982,136
59.02478,34
71.02488,8
72.00886,400
89.03552,1000
115.01473,29
132.04076,15

Name: ALLANTOIC ACID
Precursor_mz: 175.0472788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99835,633
42.02336,10
43.03024,17
44.99816,47
59.02484,73
71.02491,7
72.00895,1000
72.05437,11
78.95653,9
89.03543,189

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 177.0921037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
133.09959,7
159.08232,135
177.09241,1000

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 177.0921037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
81.03301,76
81.95522,43
131.08873,281
131.12561,7
157.06535,415
159.08153,1000
159.2521,68
177.0956,712

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 177.0921037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
44.9971,1000

Name: PROPYLPARABEN
Precursor_mz: 179.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
92.02706,257
92.0632,11
93.03492,90
119.0132,5
136.01741,248
136.06093,11
136.07785,10
137.02502,202
137.08536,7
179.07307,1000

Name: PROPYLPARABEN
Precursor_mz: 179.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
57.03476,21
59.05063,6
91.01922,21
92.02759,1000
93.03457,234
93.0715,11
93.08504,11
121.02997,6
136.01689,133
136.06135,6
137.02447,81
179.07193,73

Name: PROPYLPARABEN
Precursor_mz: 179.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00333,14
49.00803,9
57.03458,74
59.04941,8
65.03946,9
91.01878,19
92.02704,1000
93.03475,196
93.07172,8
93.08531,7

Name: CAPRYLOYL GLYCINE
Precursor_mz: 200.1292175
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
74.02477,1000
156.13971,76
200.12909,279

Name: CAPRYLOYL GLYCINE
Precursor_mz: 200.1292175
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
56.01374,6
72.04541,14
74.02458,1000
84.0448,21
154.12441,17
156.13989,32

Name: CAPRYLOYL GLYCINE
Precursor_mz: 200.1292175
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.9975,14
72.0439,6
74.02432,1000
74.05693,34
75.02604,9
84.04513,25

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99769,38
124.04021,8
125.03502,1000
167.04507,24
257.07673,35

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.99793,287
124.04124,6
125.03488,1000
132.03049,5

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99791,1000
42.02267,13
42.03278,12
59.01288,6
96.04406,15
125.03547,128

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99769,38
124.04021,8
125.03502,1000
167.04507,24
257.07673,35

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.99793,287
124.04124,6
125.03488,1000
132.03049,5

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99791,1000
42.02267,13
42.03278,12
59.01288,6
96.04406,15
125.03547,128

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 67
87.00804,16
97.02639,17
101.02416,69
161.04628,730
161.09372,10
161.1107,8
161.3147,6
161.84986,13
162.04817,23
192.82569,47
206.08518,11
216.08637,48
242.10137,107
258.09522,36
260.11568,155
260.29426,6
276.11007,67
302.12542,54
320.13543,1000
320.20362,10
320.22646,7
320.47748,9
320.54046,8
320.7942,19
320.83175,6
321.13769,16
362.14404,287
362.39349,7
362.48612,7
362.82398,6
394.00483,6
404.15731,171
422.16704,526
422.46236,5
422.55425,11
422.86865,8
423.16203,7
423.79112,7
464.18073,16
482.1012,7
482.18714,746
482.32766,9
482.42739,5
482.53504,8
482.85471,8
482.87,5
483.22109,8
484.51338,7
506.18362,16
524.19851,478
524.2733,13
524.73591,6
566.21108,584
566.31794,10
566.4234,9
566.71228,7
566.76169,6
566.82661,6
566.97129,7
567.01009,11
567.21259,7
567.24192,5
584.21867,161
584.83359,6
585.12781,9
585.7682,8
644.23821,314

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 71
57.03308,34
59.01294,20
73.02907,45
81.03679,27
83.0147,35
87.00917,63
97.02804,90
99.04332,26
101.02477,342
101.06539,5
111.00546,14
115.03847,43
125.02192,11
133.05446,8
143.03543,66
144.06587,5
154.05316,41
161.04639,1000
161.0948,27
161.31121,6
161.42066,5
162.05272,8
171.06384,15
175.90219,12
185.04432,9
198.0815,5
216.0895,34
221.0617,14
231.08348,8
236.09181,8
242.10223,105
246.10072,73
258.09377,62
258.1279,5
258.7374,7
260.11411,256
276.10703,135
281.17175,6
284.11715,5
290.12229,20
296.10565,5
302.12177,85
320.13528,346
321.46752,13
326.12144,19
344.13153,9
345.23339,5
362.14565,754
362.24229,10
362.36702,5
362.52101,10
362.80532,6
366.14129,16
402.13838,7
404.15584,206
404.35849,5
404.51292,7
404.63755,5
405.02213,10
422.16579,132
470.17748,14
482.19072,33
506.19217,12
524.19732,550
524.25894,39
524.62529,5
524.99181,9
525.34181,8
548.20053,7
566.20622,175
566.80329,6

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 128
43.01992,83
44.99787,233
59.01336,156
70.0306,43
71.01362,310
71.04962,58
73.02961,402
73.24523,11
74.02456,57
74.04179,8
81.03518,44
81.05463,6
83.01328,89
86.00138,37
87.00895,1000
87.04391,20
87.13472,16
87.15745,14
87.20597,9
97.02901,304
97.3821,7
98.02477,27
99.04272,43
101.0246,730
101.07964,7
101.8611,7
111.0057,57
111.04285,83
113.02619,27
115.03978,107
122.06066,46
123.04576,170
125.02332,40
127.10188,17
127.18773,11
132.40821,8
138.05351,84
141.05434,113
143.03462,60
143.05596,41
150.05988,22
152.07097,54
154.0541,110
154.10578,6
156.06587,198
159.02748,12
161.04696,248
162.05574,9
164.07456,90
164.09875,8
165.03957,39
165.05576,8
166.08569,8
168.06526,91
171.06533,31
171.22218,15
174.07405,36
176.07726,42
178.08772,75
178.34376,13
180.06712,93
182.08263,106
186.09382,33
188.07128,20
194.08182,34
195.56069,7
196.0974,101
196.12488,12
198.07842,52
198.73415,10
199.34072,13
201.07473,17
205.38702,9
206.08448,64
210.0774,30
212.09181,37
216.08881,591
216.30701,9
216.37878,11
220.09647,91
221.06612,132
221.09737,10
221.43315,14
221.90929,6
222.08165,114
222.11126,6
224.08925,28
228.07689,7
230.10122,42
236.09026,20
238.10973,12
240.08453,47
242.10599,254
243.94786,6
246.09549,126
246.12942,12
248.09182,69
258.09877,14
260.11142,61
260.31949,6
260.628,8
276.11289,26
276.34394,11
296.12153,37
302.12709,38
308.10731,39
320.14135,51
326.12175,23
326.14467,9
326.83628,16
344.13638,180
344.37327,5
344.91774,11
345.14119,19
350.1205,34
362.14807,347
362.20937,8
362.49144,8
362.95608,13
363.16937,6
366.13439,37
404.1561,101
411.59452,11
470.90577,13
488.16331,16
506.17905,35
524.20589,20
525.93143,5

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 67
87.00804,16
97.02639,17
101.02416,69
161.04628,730
161.09372,10
161.1107,8
161.3147,6
161.84986,13
162.04817,23
192.82569,47
206.08518,11
216.08637,48
242.10137,107
258.09522,36
260.11568,155
260.29426,6
276.11007,67
302.12542,54
320.13543,1000
320.20362,10
320.22646,7
320.47748,9
320.54046,8
320.7942,19
320.83175,6
321.13769,16
362.14404,287
362.39349,7
362.48612,7
362.82398,6
394.00483,6
404.15731,171
422.16704,526
422.46236,5
422.55425,11
422.86865,8
423.16203,7
423.79112,7
464.18073,16
482.1012,7
482.18714,746
482.32766,9
482.42739,5
482.53504,8
482.85471,8
482.87,5
483.22109,8
484.51338,7
506.18362,16
524.19851,478
524.2733,13
524.73591,6
566.21108,584
566.31794,10
566.4234,9
566.71228,7
566.76169,6
566.82661,6
566.97129,7
567.01009,11
567.21259,7
567.24192,5
584.21867,161
584.83359,6
585.12781,9
585.7682,8
644.23821,314

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 71
57.03308,34
59.01294,20
73.02907,45
81.03679,27
83.0147,35
87.00917,63
97.02804,90
99.04332,26
101.02477,342
101.06539,5
111.00546,14
115.03847,43
125.02192,11
133.05446,8
143.03543,66
144.06587,5
154.05316,41
161.04639,1000
161.0948,27
161.31121,6
161.42066,5
162.05272,8
171.06384,15
175.90219,12
185.04432,9
198.0815,5
216.0895,34
221.0617,14
231.08348,8
236.09181,8
242.10223,105
246.10072,73
258.09377,62
258.1279,5
258.7374,7
260.11411,256
276.10703,135
281.17175,6
284.11715,5
290.12229,20
296.10565,5
302.12177,85
320.13528,346
321.46752,13
326.12144,19
344.13153,9
345.23339,5
362.14565,754
362.24229,10
362.36702,5
362.52101,10
362.80532,6
366.14129,16
402.13838,7
404.15584,206
404.35849,5
404.51292,7
404.63755,5
405.02213,10
422.16579,132
470.17748,14
482.19072,33
506.19217,12
524.19732,550
524.25894,39
524.62529,5
524.99181,9
525.34181,8
548.20053,7
566.20622,175
566.80329,6

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 128
43.01992,83
44.99787,233
59.01336,156
70.0306,43
71.01362,310
71.04962,58
73.02961,402
73.24523,11
74.02456,57
74.04179,8
81.03518,44
81.05463,6
83.01328,89
86.00138,37
87.00895,1000
87.04391,20
87.13472,16
87.15745,14
87.20597,9
97.02901,304
97.3821,7
98.02477,27
99.04272,43
101.0246,730
101.07964,7
101.8611,7
111.0057,57
111.04285,83
113.02619,27
115.03978,107
122.06066,46
123.04576,170
125.02332,40
127.10188,17
127.18773,11
132.40821,8
138.05351,84
141.05434,113
143.03462,60
143.05596,41
150.05988,22
152.07097,54
154.0541,110
154.10578,6
156.06587,198
159.02748,12
161.04696,248
162.05574,9
164.07456,90
164.09875,8
165.03957,39
165.05576,8
166.08569,8
168.06526,91
171.06533,31
171.22218,15
174.07405,36
176.07726,42
178.08772,75
178.34376,13
180.06712,93
182.08263,106
186.09382,33
188.07128,20
194.08182,34
195.56069,7
196.0974,101
196.12488,12
198.07842,52
198.73415,10
199.34072,13
201.07473,17
205.38702,9
206.08448,64
210.0774,30
212.09181,37
216.08881,591
216.30701,9
216.37878,11
220.09647,91
221.06612,132
221.09737,10
221.43315,14
221.90929,6
222.08165,114
222.11126,6
224.08925,28
228.07689,7
230.10122,42
236.09026,20
238.10973,12
240.08453,47
242.10599,254
243.94786,6
246.09549,126
246.12942,12
248.09182,69
258.09877,14
260.11142,61
260.31949,6
260.628,8
276.11289,26
276.34394,11
296.12153,37
302.12709,38
308.10731,39
320.14135,51
326.12175,23
326.14467,9
326.83628,16
344.13638,180
344.37327,5
344.91774,11
345.14119,19
350.1205,34
362.14807,347
362.20937,8
362.49144,8
362.95608,13
363.16937,6
366.13439,37
404.1561,101
411.59452,11
470.90577,13
488.16331,16
506.17905,35
524.20589,20
525.93143,5

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
93.06485,7
106.03537,103
119.04359,194
121.05912,1000
121.10003,25
121.11632,21
165.04808,230

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
40.99839,76
67.01317,9
80.0218,11
91.04793,8
93.06641,25
103.04729,37
106.03555,1000
106.07528,13
106.28209,6
106.42061,7
106.56331,6
119.04333,597
119.08282,9
119.10156,10
119.19792,5
120.0522,19
120.24267,7
121.0591,584
121.0989,9
121.11665,9
165.04569,27

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
40.8071,39
40.99692,98
41.5613,21
65.03318,48
91.04832,303
93.02583,46
101.03101,101
106.03581,1000
106.07785,14
106.18178,25
106.22476,14
119.04339,530

Name: PROLINE
Precursor_mz: 114.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
36.03628,12
44.99841,21
68.05038,301
86.02348,95
114.05692,1000

Name: PROLINE
Precursor_mz: 114.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
55.02015,1000
114.05485,680

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
32.62678,67
46.31276,45
57.85511,14
59.0141,1000
59.03739,46
71.01498,110
89.02416,72

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
42.99991,1000
59.6722,382
110.48305,39
110.56708,140
134.26105,725

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
32.05525,171
54.97363,1000
90.88965,447
117.47878,264
147.48229,527

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
32.62678,67
46.31276,45
57.85511,14
59.0141,1000
59.03739,46
71.01498,110
89.02416,72

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
42.99991,1000
59.6722,382
110.48305,39
110.56708,140
134.26105,725

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
32.05525,171
54.97363,1000
90.88965,447
117.47878,264
147.48229,527

Name: 3-INDOLEACETONITRILE
Precursor_mz: 155.0614723
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
Formula: C10H8N2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
51.57209,482
155.0634,1000

Name: 3-INDOLEACETONITRILE
Precursor_mz: 155.0614723
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
Formula: C10H8N2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
69.17776,1000
87.56437,388

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
93.06485,7
106.03537,103
119.04359,194
121.05912,1000
121.10003,25
121.11632,21
165.04808,230

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
40.99839,76
67.01317,9
80.0218,11
91.04793,8
93.06641,25
103.04729,37
106.03555,1000
106.07528,13
106.28209,6
106.42061,7
106.56331,6
119.04333,597
119.08282,9
119.10156,10
119.19792,5
120.0522,19
120.24267,7
121.0591,584
121.0989,9
121.11665,9
165.04569,27

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
40.8071,39
40.99692,98
41.5613,21
65.03318,48
91.04832,303
93.02583,46
101.03101,101
106.03581,1000
106.07785,14
106.18178,25
106.22476,14
119.04339,530

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00385,35
80.02635,12
81.03346,24
83.01445,1000
83.04801,31
83.19077,6
107.01085,10
123.04616,201
124.05053,9
167.03375,71

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
39.02346,8
41.00269,62
81.03403,81
83.01427,1000
83.04803,16
83.10321,5
123.04485,16

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
39.02403,96
41.00359,847
41.03868,8
41.17235,19
62.01424,24
81.03555,38
83.01434,1000
83.04852,14
83.17771,55
83.25902,7
83.35218,54
83.86059,5
83.90834,10

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00385,35
80.02635,12
81.03346,24
83.01445,1000
83.04801,31
83.19077,6
107.01085,10
123.04616,201
124.05053,9
167.03375,71

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
39.02346,8
41.00269,62
81.03403,81
83.01427,1000
83.04803,16
83.10321,5
123.04485,16

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
39.02403,96
41.00359,847
41.03868,8
41.17235,19
62.01424,24
81.03555,38
83.01434,1000
83.04852,14
83.17771,55
83.25902,7
83.35218,54
83.86059,5
83.90834,10

Name: 5-KETO-GLUCONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZSRJDGCGRAUAR-UHFFFAOYSA-N
SMILES: C(C(=O)C(C(C(C(=O)O)O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 43
43.01873,31
55.02002,17
57.03513,45
59.0142,638
59.04301,11
71.01434,193
71.05545,8
71.1199,6
72.99423,1000
73.02877,168
73.04756,15
73.06751,8
73.18242,8
73.74649,10
74.17086,18
83.01292,22
85.03,269
85.06505,7
89.02506,576
89.0621,10
89.08697,9
95.01468,93
99.0075,41
101.02477,401
101.39192,7
101.4129,9
103.00485,424
103.03848,22
103.05751,8
113.02569,705
113.06609,18
113.18811,6
113.52117,24
115.40643,6
119.03419,35
131.03593,183
131.38114,22
131.44491,6
133.01153,6
149.0478,18
149.06833,5
157.01658,137
193.0363,245

Name: 5-KETO-GLUCONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZSRJDGCGRAUAR-UHFFFAOYSA-N
SMILES: C(C(=O)C(C(C(C(=O)O)O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
43.01894,105
44.998,58
53.00386,46
53.01995,5
55.01915,74
56.99992,29
57.03503,54
59.01458,1000
59.0433,27
69.03452,30
71.01451,291
71.22839,9
72.99419,715
73.0303,156
73.31703,8
73.78996,8
75.00879,37
83.01794,34
84.0211,57
85.02981,225
85.06502,6
85.26714,7
89.02282,77
89.10626,7
95.0142,16
99.42629,6
101.02591,62
103.00209,40
113.02447,150
113.6111,7
115.0071,24
139.00617,26

Name: 5-KETO-GLUCONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZSRJDGCGRAUAR-UHFFFAOYSA-N
SMILES: C(C(=O)C(C(C(C(=O)O)O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.00447,447
41.03915,7
43.01958,349
43.03318,34
43.0469,8
44.99812,283
45.02328,7
45.03494,7
55.01876,625
56.99774,384
59.01416,1000
59.04301,29
59.06705,8
59.42458,41
67.0189,344
67.03587,27
67.05276,9
68.99931,263
71.0145,140
72.99289,343
73.02977,181
73.06157,10
75.00835,69

Name: SALICIN
Precursor_mz: 285.0979769
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
93.03555,17
121.02967,52
123.04503,1000

Name: SALICIN
Precursor_mz: 285.0979769
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
71.01224,7
77.03896,6
93.03452,58
105.03581,19
121.02946,285
123.04534,1000
123.10424,25

Name: SALICIN
Precursor_mz: 285.0979769
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
65.0393,20
77.03951,141
93.0346,860
93.07095,17
105.03401,116
121.02994,1000
121.0708,24
123.0451,223

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
37.86535,9
39.76204,18
41.69585,12
46.77926,21
64.89269,5
64.90628,8
72.16364,18
72.92436,20
98.18683,28
103.39588,16
118.71459,7
123.04769,87
125.02258,185
125.06831,9
139.52239,59
153.71803,85
160.30093,46
165.28067,33
167.03608,701
167.25078,14
167.31545,12
167.35591,15
167.40456,20
167.6213,26
181.05015,52
186.07034,84
188.05201,5
197.01019,16
199.29151,30
201.01642,114
201.31142,20
205.04702,82
220.36919,29
226.95751,125
227.01203,5
227.0644,34
241.85154,33
245.02432,84
245.08009,46
256.96866,52
259.4398,31
261.09387,25
271.06321,176
276.62705,27
289.02253,30
289.04489,111
289.07117,1000

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
30.80568,119
37.51462,175
38.39964,8
47.68929,29
63.26531,81
65.71862,35
100.91584,12
109.02964,115
123.04457,227
125.0241,477
125.05555,13
145.01855,47
151.00554,134
157.00921,228
167.03432,1000
167.10394,8
167.18668,18
201.01691,179
203.07241,44
219.17557,100
229.00938,97
230.46545,34
289.07064,73

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
31.30757,28
42.9986,505
53.36933,258
61.09493,182
63.43413,243
69.16294,85
73.17983,122
74.73401,164
81.03664,505
83.01353,1000
83.03227,112
90.11531,117
90.99505,181
93.21634,72
110.00065,199
127.78162,23
131.86687,126
163.41383,74
188.0427,287
209.03911,171
215.3828,194
239.00135,100
243.07459,120

Name: ASPARTAME
Precursor_mz: 293.1142957
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 50
41.99852,10
42.03421,8
59.01174,6
70.02955,80
81.019,7
81.04589,28
86.02475,21
91.05656,16
95.02521,7
96.01028,14
97.04122,21
98.02322,17
111.01994,7
113.03817,22
125.03598,19
126.04262,52
131.044,6
132.08311,10
146.06167,238
147.04484,8
148.07983,9
157.07618,26
163.08672,5
170.03525,11
172.07817,6
173.10984,172
174.05734,105
174.09232,50
175.08732,15
187.06276,8
189.10378,10
199.0894,54
200.07247,913
200.12598,35
200.31956,7
200.38176,5
201.0669,19
217.09958,507
217.15242,17
233.09362,14
243.07954,48
244.06162,14
258.0776,10
261.08921,1000
261.1718,35
261.19279,10
262.09187,5
275.10491,220
276.08474,6
293.11586,318

Name: ASPARTAME
Precursor_mz: 293.1142957
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 92
41.99837,253
42.0342,26
42.16178,5
52.01832,10
59.01339,48
64.02043,12
65.02753,8
67.0297,10
68.0129,7
69.04595,23
70.03007,319
70.06157,8
70.07397,7
70.22534,5
71.02552,14
72.00773,6
77.03823,12
81.0219,54
81.04571,41
82.01856,10
82.02963,27
84.00866,9
85.03981,11
86.02391,51
87.05591,16
88.04194,8
91.05517,91
95.02456,28
96.00942,13
97.01576,27
97.04132,296
97.07812,10
98.02411,30
99.05712,28
102.03305,5
103.055,28
108.03438,5
110.01264,7
111.02056,24
113.03646,56
114.02077,26
117.03289,10
117.07094,6
118.06758,63
125.03584,90
126.04396,248
130.06629,23
131.04885,19
132.08029,29
142.06264,9
146.06179,531
146.12481,10
147.04485,28
148.07732,13
151.01439,10
156.08263,56
157.07896,59
158.06838,51
162.09173,10
172.08193,34
173.10864,155
174.05659,117
174.0932,30
175.08722,48
183.04372,23
187.06774,13
188.07038,15
189.0401,14
189.10305,114
198.05267,7
199.06568,8
199.08948,75
200.07231,1000
200.12538,34
200.14574,28
200.16137,9
200.32408,5
200.34826,6
200.98298,7
201.06829,123
215.0866,12
217.09984,302
217.15548,7
217.17673,5
225.07128,10
232.10601,7
233.09227,9
243.07879,32
261.08767,94
275.10455,29
276.09298,9
293.11675,7

Name: ASPARTAME
Precursor_mz: 293.1142957
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 74
32.28356,9
40.01887,27
41.00332,53
41.99836,1000
42.02295,23
42.03467,158
42.07669,5
42.26124,6
42.34924,5
44.01369,37
52.01895,146
57.02145,13
59.01389,71
65.02848,130
70.03058,215
71.02533,39
72.00787,55
72.04488,76
77.03901,197
81.02181,347
81.04524,73
81.5248,8
82.01874,102
86.0236,13
87.05724,156
88.04078,26
91.05574,239
91.13671,5
94.03094,15
95.02402,26
96.00942,31
97.0418,739
97.34191,9
98.00143,14
98.10435,6
98.99672,49
99.05549,51
103.05607,54
109.0166,16
110.26647,6
111.02102,61
113.0353,74
113.61322,15
116.05035,197
116.07136,5
117.03207,15
118.06749,419
118.10841,5
118.69588,9
124.02755,7
126.0188,17
126.04267,64
128.04822,27
130.0423,22
131.05022,15
135.54016,6
145.06563,40
145.92071,10
146.0634,36
156.06599,45
157.07539,91
162.09329,21
171.04096,52
172.07401,15
182.06114,5
183.04275,24
188.07233,37
189.10314,41
200.04825,10
200.06791,9
200.46138,6
201.06589,36
201.51581,6
217.10156,42

Name: PHLORIDZIN
Precursor_mz: 435.129671
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Formula: C21H24O10
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
125.01826,14
167.02614,20
273.0637,1000
274.06782,5
435.1091,229

Name: PHLORIDZIN
Precursor_mz: 435.129671
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Formula: C21H24O10
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
93.02918,5
123.03979,5
125.01874,28
167.02656,189
179.02551,15
273.06337,1000

Name: PHLORIDZIN
Precursor_mz: 435.129671
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Formula: C21H24O10
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
57.03136,21
65.0002,12
68.9951,5
81.03021,94
83.00939,38
93.02987,53
119.04471,98
123.03911,387
123.08048,11
125.01872,127
135.03669,16
149.01794,14
150.99654,21
163.02989,5
166.0198,7
167.02695,1000
167.09464,39
179.02665,86
185.05325,5
185.08763,5
187.06825,10
189.04843,19
211.06515,8
229.07855,17
255.05567,5
273.06405,55

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVTAAEKCZFNVCJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
35.01304,9
41.00343,9
43.01879,893
44.99788,211
71.01381,34
87.00885,18
89.02438,1000

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVTAAEKCZFNVCJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
35.01277,6
41.0031,91
43.0188,1000
44.99771,57
71.01299,23
72.99357,10
87.00811,9
89.02408,55

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JVTAAEKCZFNVCJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.0029,787
41.02744,15
41.08088,7
41.66658,6
41.99885,39
43.01878,1000
43.04377,20
44.9979,82
46.27894,9
72.99073,17
80.87276,18

Name: CARVONE
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
59.47418,60
60.77689,93
93.02923,122
106.03807,59
123.67889,76
149.05319,375
149.08959,1000

Name: CARVONE
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
59.25585,1000
82.19944,141
82.84756,975
106.03611,861

Name: CARVONE
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
49.83835,310
66.7985,297
119.6529,1000

Name: ISOEUGENOL
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
SMILES: CC=CC1=CC(=C(C=C1)O)OC
Formula: C10H12O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
148.04582,1000
148.092,28
148.39293,9
163.0671,77

Name: ISOEUGENOL
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
SMILES: CC=CC1=CC(=C(C=C1)O)OC
Formula: C10H12O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
120.04897,8
147.03554,23
148.04551,1000
148.0909,25
148.12048,6
148.1609,6
148.48522,12
148.60094,7
148.68346,24

Name: ISOEUGENOL
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
SMILES: CC=CC1=CC(=C(C=C1)O)OC
Formula: C10H12O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00111,1000
41.0275,69
65.60813,48
77.03506,538
88.44389,86
91.05956,758
91.07661,110
91.10954,24
119.04641,487
119.06854,47

Name: IBUPROFEN
Precursor_mz: 205.1234038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
Formula: C13H18O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
161.13341,1000
205.12232,16

Name: IBUPROFEN
Precursor_mz: 205.1234038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
Formula: C13H18O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
32.67342,64
38.12854,17
42.99868,796
43.03248,11
57.39538,12
58.12976,31
64.95158,167
71.89297,378
71.92429,20
74.09598,30
77.28183,33
83.60856,28
84.19113,25
94.0332,28
94.33346,32
101.02196,106
102.08136,34
112.98362,111
127.05904,146
143.67756,67
143.8061,38
148.05181,245
159.11793,202
159.14954,17
160.4588,63
161.13469,1000
161.17721,23
161.86627,35
172.03192,42
205.12569,23

Name: IBUPROFEN
Precursor_mz: 205.1234038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
Formula: C13H18O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
43.00043,175
52.01675,54
52.06188,64
60.13404,68
63.94528,1000
63.97475,20
63.98585,23
64.19452,32
64.95172,928
64.97804,23
93.36372,38
96.56855,64
100.40976,48
107.67783,73
117.07331,183
125.62943,62
159.79472,94
189.09034,141

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 256.095548
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
60.47728,12
78.95909,185
96.96928,12
125.00261,37
152.99521,98
171.00681,142
182.0593,382
182.11184,8
197.02097,43
241.08117,5
256.09642,1000

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 256.095548
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
78.95912,1000
78.99295,18
79.11568,6
95.96295,9
96.96846,71
98.02394,6
122.98468,9
124.9987,8
150.982,6
152.9955,94
167.0085,8
171.00551,139
181.02813,20
182.05889,315
226.04492,5
256.0939,69

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 256.095548
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
62.96322,8
78.95947,1000
78.99309,28
80.97375,7
96.96909,33
152.99385,5

Name: ESTRIOL
Precursor_mz: 287.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
287.1514,1000

Name: ESTRIOL
Precursor_mz: 287.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
287.15173,1000

Name: ESTRIOL
Precursor_mz: 287.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 66
41.00113,5
58.00316,125
59.01219,18
65.0349,6
71.01106,20
73.02562,26
93.02747,9
105.06531,8
106.03563,23
109.06162,9
115.04923,6
119.04379,87
120.05309,10
130.03645,21
131.04363,37
133.05921,65
136.07568,15
143.04208,133
144.05371,8
145.05877,369
145.10334,8
146.06688,59
155.03951,8
156.05038,12
157.05975,20
158.06572,26
159.07374,191
169.06133,39
170.06554,19
171.07296,414
171.12325,11
172.08153,10
173.0924,8
181.05563,9
183.07284,78
184.07702,12
185.08838,30
187.09812,10
197.08652,34
199.09794,7
201.08142,6
205.1101,26
210.09373,11
211.0655,35
211.10318,62
212.07301,20
213.11965,13
222.09518,6
223.10086,6
225.11882,11
227.13386,16
229.11061,6
229.14555,5
233.07931,17
237.08113,5
237.11834,23
239.10195,13
245.08705,9
251.09151,6
253.11036,51
255.12803,58
257.14002,32
267.12001,12
269.14234,41
285.13606,84
287.15138,1000

Name: FAMOTIDINE
Precursor_mz: 336.0376598
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
63.96037,8
77.9639,148
83.03315,7
94.99061,221
95.02905,5
111.00137,25
144.98772,12
148.01752,1000
148.06328,33
182.00447,8
187.01029,313
187.06284,7
240.03687,120
257.06214,36
336.0364,40

Name: FAMOTIDINE
Precursor_mz: 336.0376598
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.01205,29
57.97396,122
77.96417,363
77.99901,8
78.0679,8
78.97341,11
83.03408,40
86.00292,13
94.99045,1000
95.02581,23
95.0526,8
103.03428,20
111.0006,175
144.98812,30
148.01751,580
148.06278,15
155.03317,8
182.00625,15
186.00258,9
186.86608,8
187.01037,428
187.06428,7
215.04008,51
240.04178,21
257.06172,14

Name: FAMOTIDINE
Precursor_mz: 336.0376598
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
32.97846,20
40.01711,14
41.01328,21
57.04661,30
57.97339,101
58.9941,28
63.95971,10
69.04356,17
77.96439,452
77.99177,16
78.97082,73
83.03617,15
83.9893,16
86.00477,22
94.99092,1000
95.02773,28
95.04237,21
103.03237,148
111.00082,138
113.01969,23
119.98928,15
135.99541,18
143.98334,7

Name: TERPINEN-4-OL
Precursor_mz: 153.1284892
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N
SMILES: CC1=CCC(CC1)(C(C)C)O
Formula: C10H18O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
31.17566,12
43.82598,5
54.01161,185
54.07249,18
68.00077,33
78.24482,27
145.3748,5
151.11431,108
151.1471,7
152.59048,16
153.1307,1000

Name: TERPINEN-4-OL
Precursor_mz: 153.1284892
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N
SMILES: CC1=CCC(CC1)(C(C)C)O
Formula: C10H18O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
54.01098,1000
54.03754,23
54.12125,39
54.40088,55
57.03397,216
61.55509,16
69.03412,105
69.2821,14
80.0256,99
86.95022,8
88.10452,7
97.72625,17
105.21676,58
111.57771,44
115.37245,16
138.03531,91
145.5719,77
151.11385,265
151.1471,11
151.16839,7

Name: TERPINEN-4-OL
Precursor_mz: 153.1284892
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N
SMILES: CC1=CCC(CC1)(C(C)C)O
Formula: C10H18O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
31.71729,1000
41.24386,462

Name: 4-ETHYLOCTANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PWKJMPFEQOHBAC-UHFFFAOYSA-N
SMILES: CCCCC(CC)CCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
171.14072,1000

Name: 4-ETHYLOCTANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PWKJMPFEQOHBAC-UHFFFAOYSA-N
SMILES: CCCCC(CC)CCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
43.01734,29
54.0111,8
58.00562,19
69.03565,13
122.07498,17
153.12988,28
171.13966,1000

Name: 4-ETHYLOCTANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PWKJMPFEQOHBAC-UHFFFAOYSA-N
SMILES: CCCCC(CC)CCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
54.0162,1000
91.0383,745

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
33.27888,39
49.04326,23
50.20333,53
58.94386,177
85.84505,62
104.6402,23
109.01521,19
112.62632,17
117.32158,60
119.05258,199
121.06617,475
122.87857,25
146.37383,30
165.05462,1000

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
43.00011,965
43.01436,56
55.79588,66
62.93686,135
77.0408,1000
94.16189,289
100.43509,165
119.04836,930
119.07102,87
136.19129,67

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
42.99926,1000
74.08671,71
77.04102,523
77.9498,199

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJEPYKJPYRNKOW-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
43.01675,101
43.04128,6
46.05657,57
59.01509,101
71.01357,876
71.04559,16
71.05857,6
71.13919,8
71.30345,22
71.37102,23
71.4162,5
72.99293,215
73.69516,7
87.00797,39
89.02357,330
89.05242,6
115.00276,1000
115.04312,32
115.06156,18
115.06922,9
115.237,31
115.3602,16
115.46768,30
115.55813,7
115.71195,12
116.3253,16
133.01226,524

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJEPYKJPYRNKOW-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.00106,105
43.01746,297
43.17138,23
44.99687,352
45.80287,15
53.62328,137
59.01288,243
71.01326,1000
71.04559,26
71.1158,20
71.17028,54
71.22408,14
71.23896,71
72.99137,706
73.01025,69
73.02391,34
73.03382,16
89.02562,124
115.00233,292

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJEPYKJPYRNKOW-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.0027,699
41.12273,118
43.01853,1000
71.01084,87

Name: ALPHA-AMINOBUTYRIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
44.99748,42
54.03393,6
56.05172,9
102.0563,1000

Name: ALPHA-AMINOBUTYRIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
42.59375,122
46.11589,81
102.05651,1000

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
33.27888,39
49.04326,23
50.20333,53
58.94386,177
85.84505,62
104.6402,23
109.01521,19
112.62632,17
117.32158,60
119.05258,199
121.06617,475
122.87857,25
146.37383,30
165.05462,1000

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
43.00011,965
43.01436,56
55.79588,66
62.93686,135
77.0408,1000
94.16189,289
100.43509,165
119.04836,930
119.07102,87
136.19129,67

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
42.99926,1000
74.08671,71
77.04102,523
77.9498,199

Name: LEVULINIC ACID
Precursor_mz: 115.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
30.82687,6
41.00352,61
55.01802,16
69.03486,78
71.01416,76
71.05123,1000
71.08335,20
71.09635,16
71.21074,5
71.32223,5
97.0311,89
115.04088,323

Name: LEVULINIC ACID
Precursor_mz: 115.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.00422,744
41.02552,32
41.03914,21
43.01899,364
43.40563,22
55.01777,135
56.02809,312
56.0566,17
69.03405,350
69.86932,87
71.01197,81
71.05029,1000
71.08438,25
97.02817,161

Name: LEVULINIC ACID
Precursor_mz: 115.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
69.03419,1000
69.08002,51

Name: ETHOSUXIMIDE
Precursor_mz: 140.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.99782,86
42.01687,6
123.12779,6
140.07171,1000

Name: ETHOSUXIMIDE
Precursor_mz: 140.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.9978,1000
42.02354,17
42.35803,14
43.03751,13
43.04619,10
111.03091,55
122.92739,9
139.3531,7
140.07173,828

Name: ETHOSUXIMIDE
Precursor_mz: 140.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99844,1000
42.03295,30
42.21316,124
97.01662,131
113.16476,48

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
44.01389,17
59.01316,17
71.01406,61
71.05108,15
88.04021,1000
88.07572,33
88.10082,12
88.11065,7
116.03533,9
116.07259,14
146.08223,423
146.12832,11
146.14569,10
218.1042,424

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
44.0145,644
44.03932,18
44.04965,22
59.01367,58
71.01413,228
71.05001,592
71.08158,15
71.09546,12
72.00757,11
72.22163,6
73.01643,7
74.02415,18
88.0404,1000
88.07651,23
88.14313,5
88.35878,6
88.7185,6
89.09491,5
99.04491,164
99.75656,8
114.05871,19
116.03487,17
116.07175,73
128.07051,10
129.05307,30
146.08246,779
146.12906,24
146.14621,20
218.09934,13

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.99803,75
44.0146,500
44.03963,18
44.11785,7
44.37,12
44.5387,5
44.8125,8
44.99924,15
60.0082,15
71.01376,17
71.04997,1000
71.08246,23
71.10921,14
71.22203,7
71.31873,7
71.48839,6
72.00749,20
88.04045,119
98.05997,20
99.04456,221
116.06873,19

Name: BETA-N-ACETYLGLUCOSAMINE
Precursor_mz: 256.0593392
Precursor_type: [M+Cl]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
34.96708,923
46.7224,149
70.14972,182
80.92667,154
94.98014,1000
101.67882,79
119.03212,723
164.77703,324
169.46322,655
208.56441,37
240.44677,631
255.23196,284
256.0569,829

Name: BETA-N-ACETYLGLUCOSAMINE
Precursor_mz: 256.0593392
Precursor_type: [M+Cl]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
31.22197,61
34.96688,1000
43.33877,105
50.05568,42
51.94692,246
58.04388,168
61.9182,189
78.44475,71
114.3164,94
143.46768,430
181.7398,184
208.26233,240
214.03292,179

Name: BETA-N-ACETYLGLUCOSAMINE
Precursor_mz: 256.0593392
Precursor_type: [M+Cl]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
33.81203,162
61.30712,50
94.97637,482
95.00036,37
102.01203,97
104.32424,73
213.45429,1000

Name: KETOPROFEN
Precursor_mz: 253.0870183
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
209.09809,1000

Name: KETOPROFEN
Precursor_mz: 253.0870183
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
30.45583,10
47.71326,5
70.58836,10
75.47187,6
77.0394,53
103.05437,35
131.05039,11
136.38703,13
179.08309,7
179.16628,9
179.96898,8
180.11163,14
188.467,11
207.08127,71
209.04797,8
209.09726,1000
209.16643,7
210.98323,7

Name: KETOPROFEN
Precursor_mz: 253.0870183
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
30.64911,30
37.97877,89
41.14106,116
51.78504,93
69.66127,31
75.65633,21
77.03805,1000
77.54203,45
80.31779,54
103.05328,248
103.40278,176
110.88083,93
113.23137,75
129.52258,43
153.41948,186
175.03821,121
184.67162,59
189.06986,214
206.06895,423
212.55137,98
224.00572,88
224.59913,42
251.95962,99

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 273.1164003
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 45
38.45914,13
49.935,34
59.54464,23
66.2212,63
69.60899,11
70.95791,16
83.27556,24
83.35463,22
84.22626,31
87.008,27
89.70966,7
90.54442,16
91.99539,11
100.02411,65
118.56686,12
136.38651,21
145.57953,19
148.96632,49
148.98299,8
168.96544,40
170.34062,5
171.08081,76
174.41997,22
188.93871,50
197.12096,64
201.04677,67
202.06775,107
204.11342,12
207.4649,11
211.54855,17
215.12734,10
220.91068,35
226.36791,21
228.9497,45
229.15573,83
234.50294,17
234.71588,22
241.15473,56
248.879,63
255.12092,53
255.17591,21
257.21048,23
271.28815,63
273.02371,43
273.11587,1000

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 273.1164003
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
34.96845,810
35.5796,87
37.07422,304
42.99907,1000
45.54643,139
57.03332,397
69.04441,63
69.45199,34
80.01575,208
80.94486,69
83.05079,351
89.27894,71
89.53544,38
91.64903,112
96.95844,468
97.28286,115
109.06188,89
109.19245,164
112.98472,835
113.00594,122
119.95566,105
127.05046,543
145.06233,592
166.19702,45
183.00607,376
188.93997,445
188.97854,37
190.76412,378
190.79291,22
199.13187,141
213.04748,30
216.33247,46
218.62822,26
222.8313,145
229.15691,734
229.2162,19
237.57047,146
255.19036,418
258.0326,377
271.1901,464
272.03865,19
273.11233,648

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 273.1164003
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
42.99909,1000
43.1443,138
51.70769,53
55.90465,120
56.30011,26
71.32434,72
76.91687,95
81.5966,44
87.0065,576
87.05659,17
90.57088,104
96.50969,50
96.94379,55
102.338,55
108.98585,42
111.21383,72
125.54946,196
127.32067,20
134.30824,20
134.32822,65
136.80893,87
137.32572,98
142.41413,35
148.91118,55
171.96839,52
185.78047,20
201.06726,533
217.04319,123
217.07398,261
243.35166,188
260.25682,185
260.94595,37

Name: VERAPAMIL
Precursor_mz: 453.2758817
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 64
32.386,44
41.14534,52
53.4458,123
55.18643,22
57.03018,112
60.98916,193
61.98357,50
78.60148,6
83.04481,115
96.43493,52
102.88309,29
104.76123,40
121.31976,106
123.53801,130
125.71848,19
129.43989,42
134.9952,6
162.89935,39
175.47501,11
192.90401,256
194.00998,122
197.19701,10
203.09083,100
216.09921,306
216.12983,11
218.1152,719
218.18799,8
218.8816,78
220.48366,43
265.15436,67
269.20634,266
269.25618,12
273.15095,137
289.19097,160
303.37397,22
321.60639,56
345.27521,150
346.93748,120
346.98753,59
362.97158,65
385.31514,55
391.17057,54
396.21562,117
396.50874,70
399.60116,12
409.20984,69
411.01319,26
411.22335,89
411.86571,26
418.72298,22
418.95703,152
421.19759,95
423.22449,139
426.9054,94
433.0667,72
438.24838,1000
438.31897,15
438.38243,32
438.85759,26
439.48397,6
452.77895,90
453.18781,46
453.23079,226
453.27353,360

Name: VERAPAMIL
Precursor_mz: 453.2758817
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 90
31.17317,41
34.46125,65
34.86196,77
38.40582,75
43.01642,226
43.02338,60
45.80076,49
68.55464,12
68.98964,20
71.439,72
75.00407,441
80.35907,294
98.95301,159
108.98464,203
113.02284,173
113.16905,66
128.00851,29
130.0099,212
131.72365,16
135.03979,128
142.31536,17
145.08572,66
146.68562,60
151.38709,19
156.034,22
161.02072,356
164.8191,9
176.94545,114
186.05176,133
189.48858,35
194.50373,323
194.53246,42
197.03698,80
203.09113,1000
216.09514,421
226.06226,118
231.07903,43
231.17381,102
252.47955,31
256.95925,168
256.98889,39
258.1278,311
258.17527,9
258.21667,12
270.07249,153
273.15621,311
276.94085,48
277.1781,14
282.00387,149
283.25767,56
285.05009,283
295.1811,265
307.08972,98
311.15927,181
311.34195,67
319.22074,34
340.36504,61
346.84338,231
347.24694,258
355.10891,141
364.39664,62
371.13871,51
374.56457,47
381.17653,161
381.33628,34
388.85046,135
389.17331,169
389.20127,44
391.32262,52
395.15241,203
395.19775,156
395.56118,21
396.20346,240
409.23821,85
409.33762,56
417.20683,66
417.23651,267
423.22543,578
423.27229,109
426.2159,36
434.23194,106
435.36977,48
436.19685,41
438.09344,52
438.24128,56
445.59621,85
445.80165,40
453.19962,58
453.23269,259
453.27366,47

Name: VERAPAMIL
Precursor_mz: 453.2758817
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 62
36.38271,29
41.99459,138
42.65617,332
54.56904,51
55.01469,701
62.1178,53
72.08378,69
73.37146,273
73.41775,27
76.7118,84
79.95157,358
107.98821,496
124.92477,100
129.24226,48
137.05483,186
153.14464,72
159.03203,142
164.04011,188
172.03927,238
172.06515,35
172.86389,43
173.04783,280
174.25131,13
177.55204,79
183.00772,525
188.06797,1000
201.08168,577
202.08391,179
202.11119,25
203.08805,122
213.1152,345
213.14803,19
215.08419,318
216.09375,193
216.45117,94
219.17321,250
237.045,118
241.22618,65
256.89957,48
259.53637,99
275.19233,175
282.00738,94
283.35127,59
289.56883,57
299.02172,34
311.16045,636
313.24729,134
318.79266,536
318.88852,14
318.92017,23
327.26396,417
354.16619,160
380.20208,160
381.17462,161
388.54883,122
391.38378,142
408.1996,454
408.29129,20
426.04482,283
435.38139,241
451.11798,53
453.24462,343

Name: NADH
Precursor_mz: 664.1174959
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
346.05442,6
397.0212,10
408.02004,11
469.98509,7
542.00721,24
542.05869,5
602.02198,6
664.11779,1000

Name: NADH
Precursor_mz: 664.1174959
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95914,18
272.95499,5
346.05808,18
397.02353,28
408.01031,34
469.9849,17
664.1193,1000

Name: NADH
Precursor_mz: 664.1174959
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 75
78.95984,975
78.99387,16
79.096,8
79.14042,6
96.97052,438
97.00952,5
134.04791,284
134.4899,5
138.98524,7
158.92609,333
159.47078,6
164.99615,10
174.98267,68
175.87462,6
176.93668,127
184.94117,16
192.99042,32
193.7139,6
194.94608,8
196.95389,6
198.91438,12
211.00423,58
212.05204,10
212.93743,14
214.01566,24
214.95737,8
220.89453,12
236.00183,7
245.0299,18
254.94672,21
262.9165,24
266.95119,14
272.95818,527
273.02088,8
273.31959,5
273.36037,12
281.02691,12
282.01705,12
299.04234,68
312.94361,11
317.05897,12
328.04495,323
329.04793,16
334.92407,21
335.06206,108
335.44404,8
335.46317,5
346.05698,592
346.12579,8
379.00135,8
396.34703,11
397.02047,1000
397.08853,14
397.12156,10
397.26803,7
397.64218,6
397.74564,5
398.12063,7
408.01286,743
408.08346,13
408.11409,16
408.4571,11
409.0125,13
409.11047,11
415.03717,6
426.02664,16
431.40163,6
469.98413,58
498.03247,7
529.05957,9
542.37345,7
566.14825,13
584.14565,41
618.659,19
664.1167,421

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
42.99847,79
49.61096,11
55.66132,7
59.01267,233
59.04397,8
59.09789,10
59.17262,20
59.1818,13
59.29041,11
71.01072,97
71.14145,40
72.99248,1000
73.02897,134
73.0454,13
84.98934,78
85.02727,42
89.02262,38
101.02334,13
103.00367,568
113.0249,380
113.06662,12
113.08315,11
113.12745,6
113.36782,9
113.4863,27
115.00196,124
133.01244,68
159.6364,18
175.00175,25
193.03145,78

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
44.99763,173
55.01681,103
59.01274,1000
59.0514,8
59.24493,21
71.01346,780
71.04535,23
72.99282,666
73.0248,31
85.02884,353
85.04764,25
94.63376,20
95.01291,118
113.02423,87
113.55296,19
168.64158,19

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.00207,435
43.01786,1000
58.46105,112
59.01284,512
59.03284,34
71.01181,361
71.0307,27

Name: 3-FUROIC ACID
Precursor_mz: 111.008768
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
39.02409,47
41.00364,80
49.00925,26
49.34674,6
67.01964,1000
67.05012,16
67.06321,5
67.35258,6
111.01131,32

Name: 3-FUROIC ACID
Precursor_mz: 111.008768
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
39.02346,90
41.00345,389
41.02798,14
49.00854,643
49.04573,14
49.20408,14
67.0199,1000
67.05088,27
67.08138,9

Name: 3-FUROIC ACID
Precursor_mz: 111.008768
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
37.24802,9
39.02369,49
41.00358,206
49.00943,1000
49.03608,18
65.00273,42
104.11514,14

Name: 4-HYDROXY-3-METHYLBENZOIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES: CC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
35.6987,7
37.51313,64
38.68869,46
41.65987,62
44.08087,6
46.31838,11
46.34758,9
65.04048,64
71.01113,148
71.03131,9
74.03851,6
89.05296,17
92.02483,85
95.46451,56
98.30732,56
98.32164,6
100.85641,25
107.05074,1000
107.10574,6
107.35919,9
107.42362,36
108.02152,198
108.04379,28
108.62701,41
111.55521,19
114.25843,10
122.95503,30
123.04418,65
135.62423,17
135.88878,32
136.01766,625
136.06431,7
151.04019,288

Name: 4-HYDROXY-3-METHYLBENZOIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES: CC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
47.03628,853
47.32033,102
58.27575,85
67.01804,1000
73.29617,81
77.03952,482
81.03643,566
81.83556,151
85.25678,105
89.03826,179
92.0281,293
93.62543,114
95.01377,582
96.90296,78
104.80705,232
107.73236,34
108.01936,428
115.62968,130
123.0101,989
131.13262,123
136.01277,460
136.05923,31
148.07677,95
150.85989,62

Name: 4-HYDROXY-3-METHYLBENZOIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES: CC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
42.28131,103
42.44871,264
43.5926,240
64.04556,129
67.28584,44
77.61269,81
80.00517,346
80.33262,211
84.5873,388
92.16951,149
107.81392,427
107.84239,37
121.2652,110
127.80016,1000

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 159.1026684
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
44.99767,71
111.08076,5
113.09696,706
113.13702,25
113.15294,26
141.09155,17
157.08766,5
159.10257,1000

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 159.1026684
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
44.99853,61
55.01906,43
72.99465,5
109.06556,12
111.0804,134
113.09686,1000
113.13741,29
113.1532,21
113.27957,7
113.32766,6
113.4157,7
114.36227,5
141.08952,18
159.10285,39

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 159.1026684
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
35.01255,552
44.99732,1000
45.09896,238
80.02627,267
84.02174,459

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.05034,13
93.02867,6
119.04373,1000
163.03131,453

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
65.03563,8
91.05019,84
93.02954,30
117.02758,10
119.04375,1000
163.03249,24

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
39.02104,63
41.00074,122
49.00522,19
50.01195,6
51.02111,157
62.01231,7
63.02023,33
64.02858,10
64.99934,94
65.03571,663
65.06636,9
67.01511,60
75.01888,33
77.03402,15
88.02512,7
89.03473,208
91.01266,15
91.05035,1000
91.08591,13
92.02131,79
92.53115,5
93.02887,977
93.06637,14
93.11026,7
93.38588,5
101.0346,12
104.02118,35
116.58577,5
117.02763,319
119.04335,792
119.08324,8
119.10182,5

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.05034,13
93.02867,6
119.04373,1000
163.03131,453

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
65.03563,8
91.05019,84
93.02954,30
117.02758,10
119.04375,1000
163.03249,24

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
39.02104,63
41.00074,122
49.00522,19
50.01195,6
51.02111,157
62.01231,7
63.02023,33
64.02858,10
64.99934,94
65.03571,663
65.06636,9
67.01511,60
75.01888,33
77.03402,15
88.02512,7
89.03473,208
91.01266,15
91.05035,1000
91.08591,13
92.02131,79
92.53115,5
93.02887,977
93.06637,14
93.11026,7
93.38588,5
101.0346,12
104.02118,35
116.58577,5
117.02763,319
119.04335,792
119.08324,8
119.10182,5

Name: 2-PHENYLBUTYRIC ACID
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C1=CC=CC=C1)C(=O)O
Formula: C10H12O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
77.03794,33
119.08634,1000
119.12868,11
119.14378,8
121.01983,6
135.47927,8

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99677,25
72.00877,16
76.58376,8
122.07237,45
134.77057,6
135.04131,5
150.06549,56
151.04917,130
168.07652,1000

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
53.84637,36
72.00645,1000
72.05299,43
106.57063,34
108.02236,57
109.40209,14
128.49872,50
134.46008,39
151.05009,264
168.07496,208

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
63.80648,45
65.02691,1000
65.06356,50
84.83867,214
120.45234,195
156.11589,72

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 192.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
56.01354,173
91.05537,610
91.09472,10
91.3404,6
91.58934,10
120.08336,36
148.07584,719
148.73841,12
150.54376,21
192.06639,1000

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 192.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
56.01341,99
91.05468,1000
91.09069,17
91.33473,10
110.03304,75
148.07545,172
191.95875,79

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 192.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
41.99688,1000
187.07061,271

Name: EPICATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
97.02828,12
109.03125,63
121.03039,12
123.0455,32
125.02485,66
137.02425,44
137.05773,5
149.02401,9
151.04072,20
160.0594,5
161.06168,21
165.02175,18
167.03472,9
175.07561,7
179.03448,28
187.03882,10
188.0436,6
203.07255,24
205.05227,47
217.08714,6
227.07179,16
230.05654,12
245.0829,212
289.07268,1000

Name: EPICATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 121
42.53336,14
57.03541,158
67.05544,16
67.99781,17
79.01887,28
81.03471,166
81.85155,11
83.01313,169
83.18226,10
85.02879,27
93.03236,15
95.01613,86
95.05096,293
97.02942,228
97.05674,9
99.04407,18
105.03287,24
107.0113,54
108.02315,17
108.39205,6
109.03033,1000
109.06778,27
109.09516,6
109.14739,8
111.04782,25
111.37421,6
119.05203,20
121.02983,177
121.21203,7
122.0367,72
123.04585,438
123.51125,7
125.02476,777
125.06619,14
125.08418,11
125.27482,6
125.43325,5
125.73806,6
135.04806,128
135.21273,12
136.22993,6
137.02513,463
137.05785,15
137.72702,6
138.03511,80
139.03965,91
145.03143,83
146.03494,57
147.048,22
147.0808,38
149.02486,190
149.069,5
149.28544,7
150.02963,11
151.04085,581
151.0871,9
151.2965,6
151.42705,5
153.01962,28
157.06489,31
159.04561,22
159.08051,12
160.05154,113
161.02644,26
161.06103,346
161.74804,11
162.03415,68
163.0405,21
164.01149,92
164.05008,39
164.40654,5
164.52673,7
165.02003,313
166.02479,30
167.03754,74
173.02453,40
173.06451,47
173.41039,12
174.0336,79
174.06816,55
175.04215,93
175.07507,80
177.05768,61
179.0367,255
179.37613,9
180.03886,27
185.0623,22
187.03774,171
187.0807,8
188.04874,251
189.05395,43
189.09619,7
199.08192,17
199.67313,7
201.05247,6
202.06533,177
202.73149,9
203.07198,358
203.24164,17
204.08539,8
205.05102,399
205.10677,9
212.05149,39
216.07785,7
217.04966,44
217.08776,69
221.08402,497
221.14435,8
221.30847,11
227.07361,128
227.715,11
230.05923,113
243.07317,19
245.0834,236
245.24273,9
245.68345,6
246.26103,5
247.05997,80
271.06364,42
287.76707,5
289.07226,374

Name: EPICATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 101
41.0032,178
43.01913,15
53.03908,82
55.0183,34
55.28026,7
57.03434,406
57.05679,10
67.01886,33
67.05597,74
69.03423,107
69.09415,7
77.03838,49
79.05638,13
80.02557,20
81.03419,306
83.0137,201
83.04893,28
91.05282,60
93.03808,108
95.01383,72
95.03436,5
95.05142,66
96.02032,16
97.02974,197
97.06757,5
97.66702,8
99.04555,7
101.03835,14
103.05538,18
103.21942,7
105.03405,73
107.04948,73
108.02129,113
109.03027,1000
109.08655,10
109.09516,6
109.30217,9
109.30944,7
109.33124,8
109.36386,6
109.50211,6
111.04584,24
111.53356,8
113.05914,49
114.17111,18
117.03462,75
120.01879,11
121.02928,97
122.03882,278
122.08222,11
122.35498,7
123.04591,938
123.37973,9
124.01581,14
125.02534,253
125.06868,5
125.20471,6
127.05638,21
129.06765,32
135.04717,75
136.01855,26
137.02588,306
137.33456,19
137.58281,11
139.03459,30
141.03659,13
145.02981,38
146.03615,55
147.04358,42
147.08253,17
148.0565,6
149.02402,72
150.03409,90
151.03852,86
158.03529,97
159.04554,119
160.05415,69
160.08153,7
161.24013,14
162.03097,46
163.03742,19
163.13451,7
164.01484,32
165.01696,15
171.04602,40
172.05164,11
172.40726,11
173.0647,53
175.07779,77
183.04496,28
184.04942,31
186.02787,17
187.04174,38
188.04483,37
190.02766,39
195.85297,13
198.07229,8
202.05979,19
203.0696,21
205.04704,34
229.05531,11

Name: VANILLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
65.00176,5
91.01861,252
108.02168,366
108.89193,8
122.96767,29
123.04587,1000
123.10072,10
123.58445,5
152.01294,288
152.32073,5
152.4154,8
152.45347,8
167.0362,412

Name: VANILLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.00175,94
65.00257,235
80.02608,123
91.019,1000
91.05269,17
91.07112,12
91.09451,5
91.18078,8
91.20513,7
91.28417,13
91.49695,7
92.37611,13
92.59671,6
107.63347,8
108.02199,924
108.07715,8
108.12155,6
108.2732,8
108.97511,40
123.04464,126
152.01335,241

Name: VANILLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.00222,380
41.02694,10
41.33024,26
42.71796,11
49.00671,75
63.02222,253
63.05249,5
65.00239,1000
65.03399,6
65.05781,90
65.32441,14
74.22992,50
91.01757,60
108.02051,437
108.34859,22

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
35.01336,26
44.99834,56
85.06581,1000
85.1012,31
85.12531,13
113.05956,30
131.07143,459

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
44.99801,105
55.01817,17
83.04938,52
85.06609,1000
85.11571,17
85.16064,5
85.2729,8
86.4848,9
113.06171,37
131.07123,20

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
55.01951,1000

Name: TRANEXAMIC ACID
Precursor_mz: 156.1030027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
156.10359,1000

Name: TRANEXAMIC ACID
Precursor_mz: 156.1030027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
44.99654,126
156.10428,1000

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
43.01973,319
43.11865,9
44.998,85
45.21927,6
55.01785,218
59.01456,480
59.0404,7
71.01445,1000
71.04651,23
71.07649,16
71.2576,28
72.9921,46
73.02902,408
75.01043,34
83.01304,73
83.02582,9
85.03012,588
89.03364,29
89.14197,17
97.02934,91
101.02568,728
101.06292,8
101.07728,8
101.21338,8
101.46879,23
113.02619,199
159.22282,13
161.04506,90

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
41.00202,246
41.04186,283
41.1246,14
43.01979,736
43.04452,12
49.2162,24
49.68545,71
51.02459,81
55.01995,1000
56.99947,189
57.00897,60
57.03479,544
57.1493,9
58.00597,114
59.01516,749
59.04289,19
59.40402,111
59.44125,32
71.01325,872
71.05824,10
71.38679,19
73.02892,372
76.98347,257
83.01658,267
83.05584,15
83.19051,27
84.02045,330
84.07091,8
85.02942,259
87.00785,110
95.01267,359
101.02815,65
116.45418,95

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.00376,455
43.01993,621
43.05592,16
55.02014,1000
55.04054,45
59.0142,332
59.05357,18
64.34126,36

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
71.0131,259
71.4245,8
80.9649,1000
80.99838,21
81.0422,8
81.10479,13
81.22377,13
86.02305,97
86.04171,12
149.99994,12
150.97016,241
151.00469,6
167.99663,992

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
71.01336,337
71.0461,7
80.96497,1000
80.99875,26
86.02487,29
96.95811,12
122.9742,26

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
71.01386,83
75.96799,12
79.95719,59
80.96478,1000
80.99768,13
81.03281,12
116.74626,17
122.97505,125
123.02079,7

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 175.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
59.01373,23
69.0708,16
85.06587,333
85.10093,10
113.06097,256
113.10062,7
113.11682,6
115.04045,1000
115.08123,41
129.05564,29
131.07272,52
157.05143,87
175.06174,837

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 175.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
44.99778,31
59.01413,173
69.07126,75
71.0495,72
85.0658,653
85.10022,19
85.12505,5
113.06055,352
113.10179,9
113.11721,5
115.04036,1000
115.08128,35
131.07476,57
157.05282,16
175.06314,38

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 175.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.00335,1000
41.02753,23
44.99866,145
45.23114,17
59.01396,785
59.32589,12
69.03405,82
69.06838,110
69.45271,16
83.05116,128
85.06538,785
113.0583,173

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 195.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
121.02908,197
136.05316,1000
136.09575,20
136.25993,6
151.07797,34

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 195.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.00296,11
51.02302,10
51.48364,8
76.02995,9
93.03398,51
121.02961,1000
121.07049,21
136.05252,275

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 195.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
39.02276,7
41.00359,103
65.00245,25
65.04347,19
93.03449,1000
93.07075,19
93.08535,13
120.02075,6
121.02945,909
121.07082,14
121.08913,8
121.29883,6
121.47604,6

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
482.2982,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
482.29885,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95684,23
80.96534,11
106.9808,11
124.00724,20
482.29676,1000

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-SREVYHEPSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
77.0385,20
103.05406,1000
147.04386,134

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-SREVYHEPSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
77.03857,1000
101.03789,6
103.05412,866
147.04384,9

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBYWAXJHAXSJNI-SREVYHEPSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.00269,8
77.03853,1000
101.03834,55

Name: 2-HYDROXY-3-METHYLPENTANOIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RILPIWOPNGRASR-RFZPGFLSSA-N
SMILES: CCC(C)C(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
35.01254,10
43.01841,12
44.99745,62
69.03442,14
83.05153,8
85.06573,1000
85.10078,34
85.11488,31
129.05857,8
131.07153,666

Name: 2-HYDROXY-3-METHYLPENTANOIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RILPIWOPNGRASR-RFZPGFLSSA-N
SMILES: CCC(C)C(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.03895,34
43.01913,38
44.99807,22
69.03373,72
83.04751,26
85.06566,1000
85.10199,20
131.07056,89

Name: 2-HYDROXY-3-METHYLPENTANOIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RILPIWOPNGRASR-RFZPGFLSSA-N
SMILES: CCC(C)C(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.00193,1000
41.03621,52
43.01806,674

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 150.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
107.0381,502
107.07707,9
108.04626,30
122.05936,16
132.04705,12
134.0241,29
150.05695,1000

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 150.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
106.0319,9
107.03774,1000
107.07734,29
108.04623,35
118.02977,33
120.04422,16
132.04422,16
134.02764,13
149.04799,7
150.05748,55

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 150.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.03335,170
93.0357,173
93.054,17
107.03893,1000
107.09164,12
107.30574,32
108.07396,11
108.36647,57
118.02922,279

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
92.02677,70
108.02067,13
136.0162,1000
136.07772,41
151.03969,98

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
80.02607,22
92.02623,1000
92.06248,21
92.08662,6
108.02188,341
108.06166,7
136.01661,941
136.07767,23
136.16694,6

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.00149,547
51.02389,325
65.00359,408
67.01809,973
67.06341,23
91.01912,350
92.02584,1000

Name: ACESULFAME K
Precursor_mz: 161.9866526
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
40.01928,20
41.00347,11
41.99853,6
70.02998,23
77.96622,63
82.03037,1000
98.02544,13
161.9876,262

Name: ACESULFAME K
Precursor_mz: 161.9866526
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
40.01927,184
41.00302,33
41.99755,5
43.01987,6
47.96714,8
64.02015,11
67.00714,10
70.03013,33
77.96598,325
77.99981,10
79.95708,5
82.03012,1000
82.0643,43
82.07747,39
161.98523,18

Name: ACESULFAME K
Precursor_mz: 161.9866526
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
40.01924,196
40.04328,6
41.00327,49
47.96734,89
63.96289,90
64.01964,25
65.99896,19
67.00647,32
77.9657,1000
77.99911,39
79.9576,6
82.02945,61

Name: BICINE
Precursor_mz: 162.0771819
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
43.01826,12
54.03612,10
56.04993,110
82.06606,37
83.03741,15
86.06084,8
98.06028,186
100.07642,452
100.11455,9
114.05594,66
116.07195,7
118.05068,16
118.08707,42
122.02437,15
144.06617,100
160.05918,15
162.07668,1000

Name: BICINE
Precursor_mz: 162.0771819
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
43.01859,95
43.03239,6
43.1944,6
56.05033,965
56.07856,19
56.23971,15
56.25301,12
56.31882,10
66.42455,30
78.03213,25
80.04893,47
82.06266,41
83.03718,656
83.08489,5
83.1863,6
86.0595,54
88.0756,45
96.04314,53
98.06005,1000
98.09671,15
98.22412,6
100.03787,89
100.07609,479
100.11382,8
102.07091,13
116.06991,97
116.32524,11
118.04926,167
118.08242,21
126.05311,40
162.07609,271

Name: BICINE
Precursor_mz: 162.0771819
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
43.22717,121
56.04965,1000
56.07505,23
70.02686,20

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 187.0724309
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.00304,16
41.99837,31
58.02966,493
58.0583,12
72.04414,5
74.02458,7
83.06098,18
84.04579,25
98.06219,5
101.07176,92
109.03994,47
125.07211,1000
126.055,14
127.05129,749
128.03487,126
143.08284,120
145.06169,917
169.06147,282
170.04647,21
187.07283,771

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 187.0724309
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.00295,23
41.99798,139
58.02957,1000
59.0138,7
66.03403,5
72.04569,9
74.02432,31
83.06107,30
84.04487,56
98.02486,7
101.07183,80
107.06121,9
109.04059,93
125.07217,199
127.05127,197
128.0353,39
145.06161,142
187.07458,7

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 187.0724309
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
40.01963,13
41.00284,48
41.99784,1000
52.01926,20
54.03416,13
56.01372,11
57.034,10
58.02966,851
58.0582,19
59.01257,12
66.0342,8
72.04429,11
74.02421,28
83.06013,13
84.04459,15
101.0716,6
109.04263,8
127.05009,11

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 298.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
79.95677,11
234.09112,7
298.05353,1000

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 298.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95667,135
216.08079,5
218.09644,48
234.09094,92
298.05367,1000

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 298.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
79.95681,1000
80.96448,9
92.04981,10
93.03384,6
142.0416,7
157.05256,26
158.06033,87
216.0807,94
218.09649,51
232.07547,9
234.09103,89
298.05249,11

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 311.1976314
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.99852,11
58.03002,1000
164.07169,17
240.1115,18

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 311.1976314
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99845,26
58.0299,1000
99.05684,11
164.07169,23
165.05521,6
211.07187,8

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 311.1976314
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.99871,230
42.02406,5
58.02988,1000
58.05867,43
58.07896,9
85.06469,6
91.04249,42
92.02667,13
93.03545,7
99.05623,19
105.04581,7
108.04493,15
135.03333,20
164.07163,8
165.05156,5

Name: MALTITOL
Precursor_mz: 343.1245856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
34.9695,10
58.02984,13
94.98024,9
179.08426,23
195.07627,11
221.094,8
225.07006,12
240.2492,6
243.02958,13
250.14799,9
257.05073,36
263.19359,5
271.18783,5
281.16385,6
292.12486,18
328.09988,61
331.67666,5
343.07667,14
343.12229,1000

Name: MALTITOL
Precursor_mz: 343.1245856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
34.96966,24
42.68499,25
58.02965,33
83.02486,63
94.98291,95
100.07696,64
113.02304,47
113.04614,6
114.02374,25
139.04798,21
179.05516,47
179.08466,193
179.29216,16
183.14701,8
187.88107,10
193.08526,69
195.07466,97
196.02703,37
201.09296,32
227.10202,67
229.0865,18
233.07354,48
242.02144,192
242.07346,13
242.30604,10
243.03033,33
243.71468,8
247.0853,51
253.05145,8
255.02397,37
255.16976,21
257.0468,421
257.23912,19
257.93079,8
269.04957,163
277.40821,23
280.80492,19
281.26311,41
284.07579,36
292.12434,345
307.20631,22
325.11704,28
325.21717,86
325.27377,6
328.09954,1000
328.16855,11
328.73666,12
329.39079,12
341.1055,39
341.38938,19
343.12365,697

Name: MALTITOL
Precursor_mz: 343.1245856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
34.96907,442
35.06838,75
35.68646,35
42.44667,359
43.01982,221
58.03142,152
76.96876,176
104.43066,78
106.05326,287
122.04594,528
122.07785,32
146.64232,48
180.16556,160
193.75242,164
198.18941,67
198.41452,57
205.07862,175
207.056,408
207.08283,51
211.07156,102
227.03853,122
227.10658,25
228.02146,39
229.08052,173
233.07423,86
241.02787,204
241.05913,618
242.02519,1000
242.08428,21
243.03212,97
246.08633,211
247.09031,384
247.98153,61
251.039,238
253.01563,289
253.05332,28
254.02424,296
254.3764,46
257.04406,100
259.08321,291
261.10181,64
262.11727,436
267.03079,210
269.05384,140
284.19362,17
289.09583,328
291.1163,268
293.23465,158

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
44.9936,12
71.00869,67
93.02918,374
93.06608,15
106.03711,76
119.04451,607
121.06039,1000
150.02603,48
165.04989,728

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
44.99354,20
65.03433,6
71.00917,27
77.03413,8
93.02906,460
93.06543,27
105.03023,7
106.03702,134
119.04453,1000
120.05077,11
121.06014,136
147.03846,5
150.02634,13
165.04907,8

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
39.02014,8
41.00045,15
65.03438,102
75.0172,7
77.03281,7
79.04753,14
91.05043,81
92.02028,8
93.02934,1000
93.06531,13
93.08013,10
93.09007,6
94.03156,7
104.02045,6
106.03894,10
117.02873,81
119.04476,583
119.08461,6

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
44.9936,12
71.00869,67
93.02918,374
93.06608,15
106.03711,76
119.04451,607
121.06039,1000
150.02603,48
165.04989,728

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
44.99354,20
65.03433,6
71.00917,27
77.03413,8
93.02906,460
93.06543,27
105.03023,7
106.03702,134
119.04453,1000
120.05077,11
121.06014,136
147.03846,5
150.02634,13
165.04907,8

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
39.02014,8
41.00045,15
65.03438,102
75.0172,7
77.03281,7
79.04753,14
91.05043,81
92.02028,8
93.02934,1000
93.06531,13
93.08013,10
93.09007,6
94.03156,7
104.02045,6
106.03894,10
117.02873,81
119.04476,583
119.08461,6

Name: ETHYL SULFATE
Precursor_mz: 124.9914037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWBPDUYBMNFTB-UHFFFAOYSA-N
SMILES: CCOS(=O)(=O)O
Formula: C2H6O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
45.03502,6
79.95752,53
96.96026,1000
96.99704,36
97.01232,35
97.03522,8
124.99206,454

Name: ETHYL SULFATE
Precursor_mz: 124.9914037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWBPDUYBMNFTB-UHFFFAOYSA-N
SMILES: CCOS(=O)(=O)O
Formula: C2H6O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
45.03485,26
79.95782,277
79.99125,7
80.9643,8
95.95308,42
96.9605,1000
96.9986,38
97.01251,33
97.12329,5
97.13618,5
124.99053,6

Name: ETHYL SULFATE
Precursor_mz: 124.9914037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWBPDUYBMNFTB-UHFFFAOYSA-N
SMILES: CCOS(=O)(=O)O
Formula: C2H6O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
79.95777,1000
79.99153,35
95.95265,55
96.96032,372

Name: ISETHIONIC ACID
Precursor_mz: 124.9914037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)O
Formula: C2H6O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
45.03502,6
79.95752,53
96.96026,1000
96.99704,36
97.01232,35
97.03522,8
124.99206,454

Name: ISETHIONIC ACID
Precursor_mz: 124.9914037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)O
Formula: C2H6O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
45.03485,26
79.95782,277
79.99125,7
80.9643,8
95.95308,42
96.9605,1000
96.9986,38
97.01251,33
97.12329,5
97.13618,5
124.99053,6

Name: ISETHIONIC ACID
Precursor_mz: 124.9914037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)O
Formula: C2H6O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
79.95777,1000
79.99153,35
95.95265,55
96.96032,372

Name: VALPROIC ACID
Precursor_mz: 143.1077538
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
SMILES: CCCC(CCC)C(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
142.75917,5
143.10802,1000

Name: VALPROIC ACID
Precursor_mz: 143.1077538
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
SMILES: CCCC(CCC)C(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
143.10843,1000

Name: 2,6-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00351,28
65.03942,90
67.01903,32
91.01901,27
109.02997,984
109.06968,44
135.00881,270
135.05322,9
135.07064,7
153.0202,1000

Name: 2,6-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.00338,326
41.02758,11
65.0023,15
65.0397,697
65.07037,25
65.08249,21
67.01895,275
67.04961,7
91.01961,168
91.07119,5
109.03016,1000
109.06971,39
109.40462,5
135.00916,205
153.0199,105

Name: 2,6-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
39.02317,69
41.00315,1000
41.0275,34
49.00876,6
63.02475,26
65.00382,145
65.03938,157
67.01901,335
67.04967,5
67.48854,5
91.01894,114
92.99636,10
107.01344,8
109.0305,8

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
36.08928,240
38.40804,103
42.39447,109
44.08678,67
54.1439,255
58.75947,109
93.03435,212
105.00272,88
105.02016,40
107.04996,396
116.26575,122
122.03427,369
130.66416,132
137.06863,237
140.96364,1000
140.99174,56
141.01593,39
146.70247,280
163.05043,369
164.11241,98
164.4327,78
165.4909,204
166.0243,214

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
30.65345,213
51.90406,151
62.92008,462
79.09733,74
130.99506,1000
131.37666,345
137.22025,211
180.22369,117

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
38.02541,186
42.26451,452
44.46923,201
45.99294,1000
46.00731,132
53.21933,218
54.25625,56
58.41714,172
79.95986,655
80.40979,156
89.86084,243
106.12397,255
111.57713,102
112.25845,376
118.81005,943
120.154,110
151.67244,542
152.71387,151
157.70648,139
165.61137,116
170.79539,163

Name: SALBUTAMOL
Precursor_mz: 238.1448675
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
145.04785,5
163.05504,53
190.11355,40
202.11155,41
218.10654,272
220.12186,1000
220.17752,32
238.13136,797

Name: SALBUTAMOL
Precursor_mz: 238.1448675
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
106.03597,94
119.04382,51
134.0306,17
136.04722,38
145.04735,22
147.03498,5
161.03643,6
163.05495,281
163.38625,7
174.11991,18
187.09039,48
190.11344,448
190.16402,8
202.1122,98
218.1068,1000
218.16119,29
218.1839,24
218.20054,8
220.12334,222
238.13394,11

Name: SALBUTAMOL
Precursor_mz: 238.1448675
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 43
44.99468,34
90.04211,74
91.04963,110
93.02992,38
106.03681,1000
106.07862,12
106.12874,21
106.17887,13
106.88912,11
107.04368,32
107.95209,20
115.03792,53
117.04929,97
117.92139,22
118.05916,85
132.03534,77
133.04733,74
134.02896,585
134.87335,7
136.0448,60
144.03804,253
145.02716,8
145.26974,9
160.03211,197
160.06397,130
160.8819,14
161.03681,230
161.26563,11
161.72548,25
162.04823,119
163.05494,632
165.18012,16
174.081,118
175.08921,24
187.08881,71
190.1125,277
190.4749,31
192.31157,5
218.1077,244
218.14738,11
218.6218,32
219.05309,9
225.03799,40

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
74.02318,9
448.31077,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
74.02393,77
448.30967,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
72.04417,6
74.02403,1000
84.04483,14
330.24598,5
384.2909,22
386.30714,74
448.30701,136

Name: GLYCYL-GLYCINE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
58.0301,805
58.05225,16
58.20185,5
62.70575,13
74.0249,1000
74.05984,15
85.03933,15
87.05658,846
87.10191,16
87.41147,20
131.04645,418

Name: GLYCYL-GLYCINE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
58.03007,998
58.05925,18
74.02536,1000
85.03994,267
85.08874,6
87.05781,451
87.09037,7

Name: 2,4-DIHYDROXYBUTANOIC ACID
Precursor_mz: 119.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
SMILES: C(CO)C(C(=O)O)O
Formula: C4H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
35.01368,135
43.01882,747
43.04382,15
43.0535,7
43.10887,11
43.20419,28
43.23613,6
43.25213,10
44.99823,259
55.01896,332
55.04829,7
55.35798,14
61.03077,25
71.01378,113
73.02923,119
79.29664,15
99.00691,139
101.02433,200
101.06039,6
117.01773,109
119.03518,1000

Name: 2,4-DIHYDROXYBUTANOIC ACID
Precursor_mz: 119.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
SMILES: C(CO)C(C(=O)O)O
Formula: C4H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.0034,77
43.01875,1000
43.04438,23
43.08964,15
43.28716,7
44.99813,586
45.02536,7
45.03469,10
55.01893,353
55.05842,12
55.40425,6
71.01431,236
72.99175,211
73.01458,6
101.02509,15
119.03364,66

Name: 2,4-DIHYDROXYBUTANOIC ACID
Precursor_mz: 119.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
SMILES: C(CO)C(C(=O)O)O
Formula: C4H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.00336,496
43.01962,1000
65.01584,31

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.05583,1000
91.09162,17
92.05909,9
135.04485,149

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
91.0555,1000
91.09784,23
91.18758,34
91.20547,17
91.32702,28
91.4832,20
91.77678,14
104.72914,68
135.04231,103

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
91.05484,1000

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.05583,1000
91.09162,17
92.05909,9
135.04485,149

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
91.0555,1000
91.09784,23
91.18758,34
91.20547,17
91.32702,28
91.4832,20
91.77678,14
104.72914,68
135.04231,103

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
91.05484,1000

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
51.02438,15
53.03938,9
69.03493,9
79.01995,14
81.03398,13
95.0149,15
97.03031,12
107.01452,73
123.00921,54
124.01852,6
125.02522,169
151.00449,1000
169.01522,492

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
41.00333,29
41.03975,41
44.99814,8
51.02437,284
51.05181,7
53.04052,97
67.01988,41
68.99909,6
69.03503,108
79.01936,330
79.05275,5
80.02657,8
81.0354,105
83.01432,15
95.01472,208
97.03047,102
106.00485,9
107.01498,645
107.05392,15
108.02197,8
123.00994,755
123.05176,19
124.01795,68
125.0257,402
125.06741,10
151.00462,1000
151.05021,25
151.06971,22
169.01635,28

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
39.02334,7
41.00372,531
41.02825,8
41.03937,68
43.01943,42
44.99792,9
49.00879,50
50.01619,9
51.0246,1000
51.05192,28
51.06932,13
51.31058,5
53.00322,97
53.04043,16
55.0182,41
56.99671,9
63.02368,9
65.00302,66
67.01968,422
67.05041,10
68.99832,45
69.0354,104
71.01492,6
78.9619,7
79.01935,264
80.02497,6
81.03431,53
83.01379,13
92.99669,8
95.01453,172
106.00687,55
107.01278,36
108.02182,8
123.0089,165
124.01873,94
125.02306,9
151.00873,8

Name: M-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XDOFWFNMYJRHEW-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)NCC(=O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
56.01572,5
92.02672,9
93.03436,208
105.03376,9
122.06425,11
123.04413,7
148.04209,24
150.05667,1000
150.12115,27
150.13585,9
176.03242,11
194.04615,350

Name: M-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XDOFWFNMYJRHEW-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)NCC(=O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.99782,18
44.01437,14
56.01297,23
65.03905,14
92.02744,227
93.00911,12
93.03482,1000
93.07198,35
93.08558,26
93.51447,6
105.03351,6
106.04232,5
120.02265,12
121.02955,62
122.06276,20
123.0452,56
132.04377,22
148.04052,42
150.05702,358
150.62927,6
194.04412,8

Name: M-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XDOFWFNMYJRHEW-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)NCC(=O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
39.02297,83
65.03949,346
65.06551,8
75.02012,13
77.03912,113
90.03331,28
92.02705,1000
92.0628,25
92.22967,13
92.54369,26
93.03483,906
93.08611,13
93.10447,28
93.22689,50
94.27356,5
106.04356,249
106.06744,19
106.42927,47
121.02988,362
146.02339,49
148.04193,38

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
56.01569,6
74.02444,1000
74.05701,38
131.05075,19
132.05707,5
162.09311,113
170.28748,7
206.08225,235

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.0121,6
58.02974,29
70.03094,8
74.02453,1000
74.05712,31
74.07945,8
103.05458,21
131.05346,10
162.09388,10

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
49.46475,7
74.02474,1000
74.05728,17
74.07146,8
74.10469,5
74.12001,12
74.2214,12
77.03869,73
103.05543,42
103.32513,5

Name: METHOXAMINE
Precursor_mz: 210.1135674
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
42.03445,187
42.05988,13
44.55491,33
72.04454,1000
72.07711,16
72.15711,31
72.2576,6
72.56419,15
105.03495,75
107.04977,229
107.08877,6
108.0332,27
122.7487,20
125.99815,25
129.87014,11
135.04813,19
135.06275,5
137.02204,134
137.05682,80
137.39038,14
152.05011,63
162.11806,12
164.98487,14
166.05232,184
166.09383,8
210.12015,57

Name: METHOXAMINE
Precursor_mz: 210.1135674
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.23451,42
54.9782,238
59.3499,221
72.04431,1000
72.07754,34
72.7281,96
107.04965,769
107.10668,15
107.38594,73
108.02122,260
109.02979,89
120.74073,51
121.02659,250
180.86924,185

Name: METHOXAMINE
Precursor_mz: 210.1135674
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
52.80595,153
65.03809,524
70.02975,663
70.0472,101
90.94807,231
92.02749,858
104.49455,73
108.01869,761
136.34626,54
140.58486,413
147.5146,1000
150.23252,447
153.81943,638
188.95757,347

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95943,216
89.02404,6
96.96983,1000
138.98047,141
168.98931,36
192.99101,18
229.01227,134

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
59.0143,15
71.01427,22
78.95946,619
89.02439,5
96.9699,1000
138.9809,67

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
59.01414,11
62.96374,6
78.95952,1000
96.97009,135

Name: SUBERYL GLYCINE
Precursor_mz: 230.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
74.02471,487
74.05709,18
83.05208,5
100.00522,13
111.0822,183
142.12502,17
150.09308,7
155.07081,11
168.10471,47
173.08187,15
186.11405,36
212.09433,125
230.10427,1000

Name: SUBERYL GLYCINE
Precursor_mz: 230.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
56.01413,5
57.03512,25
72.04498,8
74.025,1000
74.05749,42
83.05125,29
111.08227,219
111.13709,6
142.12431,29
168.10347,34
173.08085,6
186.11422,15
212.09452,9
230.10436,27

Name: SUBERYL GLYCINE
Precursor_mz: 230.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
46.0289,8
56.0137,12
57.03588,58
58.02982,7
59.0135,13
66.03516,8
67.05552,8
74.02499,1000
74.05751,31
74.09006,7
81.03446,29
83.05131,59
109.06565,46
111.08257,39

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
119.05763,6
133.01924,9
149.03494,8
150.04348,180
252.11221,1000

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.01505,23
41.99824,8
65.01458,22
82.04151,9
107.01211,13
107.03775,26
108.02228,81
125.04706,38
133.01747,184
137.07133,7
149.03412,47
150.04353,1000
150.1046,16
150.11997,6
151.0466,5
152.05488,5
161.08389,5
162.04153,9
204.0876,11
209.10478,8
210.09247,20
220.08796,10
222.09812,6
234.10606,15
252.11208,444

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
41.01517,148
41.99848,66
53.01635,10
65.01578,87
65.99958,63
66.01015,158
66.28425,7
67.03086,22
68.02441,9
69.01012,7
69.03477,18
78.00926,83
79.01922,27
80.02626,105
82.04118,28
90.00879,40
92.00089,13
92.02497,13
105.02198,9
106.00631,23
106.02975,288
106.06791,5
107.01395,101
107.037,115
108.02182,612
108.06117,11
119.03557,27
125.04852,39
132.03256,10
133.01713,1000
133.06029,15
133.11222,6
133.12797,9
149.0366,76
150.04371,225
150.43063,6
162.04368,12
178.06529,8

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
119.05763,6
133.01924,9
149.03494,8
150.04348,180
252.11221,1000

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.01505,23
41.99824,8
65.01458,22
82.04151,9
107.01211,13
107.03775,26
108.02228,81
125.04706,38
133.01747,184
137.07133,7
149.03412,47
150.04353,1000
150.1046,16
150.11997,6
151.0466,5
152.05488,5
161.08389,5
162.04153,9
204.0876,11
209.10478,8
210.09247,20
220.08796,10
222.09812,6
234.10606,15
252.11208,444

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
41.01517,148
41.99848,66
53.01635,10
65.01578,87
65.99958,63
66.01015,158
66.28425,7
67.03086,22
68.02441,9
69.01012,7
69.03477,18
78.00926,83
79.01922,27
80.02626,105
82.04118,28
90.00879,40
92.00089,13
92.02497,13
105.02198,9
106.00631,23
106.02975,288
106.06791,5
107.01395,101
107.037,115
108.02182,612
108.06117,11
119.03557,27
125.04852,39
132.03256,10
133.01713,1000
133.06029,15
133.11222,6
133.12797,9
149.0366,76
150.04371,225
150.43063,6
162.04368,12
178.06529,8

Name: ATENOLOL
Precursor_mz: 265.1557666
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.99817,21
106.04266,7
150.05635,1000

Name: ATENOLOL
Precursor_mz: 265.1557666
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99825,73
106.04208,37
107.04941,18
150.0561,1000
222.14787,7

Name: ATENOLOL
Precursor_mz: 265.1557666
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
41.99814,1000
42.03289,14
42.29266,6
42.35791,6
44.01433,86
77.03933,141
77.52658,6
79.05438,48
85.71897,17
93.03432,49
105.03385,255
105.73843,6
106.04235,594
106.45716,7
107.05022,430
107.0894,7
113.04311,9
120.04574,56
122.06245,18
123.04371,10
134.03622,53
147.00891,8
149.04763,8
150.05601,525
150.10341,6
150.56979,7

Name: BENZHEXOL
Precursor_mz: 300.2332886
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
77.03955,144
84.08144,5
137.09744,127
187.11221,9
222.1861,1000
222.24048,13
227.10759,7
300.23519,43

Name: BENZHEXOL
Precursor_mz: 300.2332886
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 39
37.84156,8
42.00204,26
73.76656,11
77.03946,663
77.07369,6
77.08651,7
84.08138,84
84.98094,17
87.86499,8
136.35808,6
137.09687,1000
137.14106,14
137.15537,6
137.34199,6
137.8175,6
139.11151,26
140.03198,9
160.07785,10
160.79825,9
183.01203,19
187.11237,54
187.40406,6
194.98771,11
220.16893,17
221.06577,9
222.1854,626
222.24072,7
222.43711,8
222.5149,8
222.58226,6
223.07512,5
223.19012,13
238.18471,8
246.89849,10
250.25214,12
254.25306,10
258.04769,13
300.01859,13
300.20753,6

Name: BENZHEXOL
Precursor_mz: 300.2332886
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
33.60828,109
33.62003,12
49.80477,48
50.13416,26
67.12526,8
69.03572,248
69.05293,43
69.06772,17
70.54962,89
77.0387,1000
77.0621,18
77.16893,47
77.35209,14
77.50738,33
78.66602,42
81.78821,14
82.07471,16
84.08141,136
84.16469,35
96.31858,18
127.12213,32
127.1325,25
135.07962,106
135.42713,28
135.56784,18
135.6048,21
137.10003,521
137.14655,12
139.90403,24
149.73135,17
154.21788,9
165.58344,31
167.19375,16
180.7089,15
190.98572,17
201.80884,156
207.97214,8
208.98441,47
210.96251,18
220.17301,328
222.18987,155
263.24288,27
269.40895,23
279.66366,13
281.76577,11
286.1578,12
286.22287,11

Name: AMPICILLIN
Precursor_mz: 348.1023511
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99721,7
74.00606,28
114.0391,5
207.05868,1000
207.11346,38
270.12203,8
304.11107,49
348.09281,5

Name: AMPICILLIN
Precursor_mz: 348.1023511
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
32.97958,13
41.99799,146
74.00656,510
74.03896,12
83.99326,17
84.00842,6
99.98469,11
116.05208,6
134.06295,6
165.06605,8
171.05599,5
173.05071,10
173.07233,61
189.05151,14
203.11597,8
207.0595,1000
207.1128,26
207.14879,6
208.06103,6
270.12885,7

Name: AMPICILLIN
Precursor_mz: 348.1023511
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
32.97991,11
41.99807,224
46.99564,22
50.00354,19
71.9912,116
72.99705,37
73.98196,28
74.00654,1000
74.0385,25
74.24767,6
74.26146,7
74.27452,6
74.29242,8
79.57501,16
99.98624,67
116.05002,24
131.06125,6
204.86414,12
207.05799,21

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
44.99804,300
45.01813,11
45.45746,8
45.73687,7
60.00991,31
70.92309,5
71.05021,1000
71.0809,15
71.10757,12
71.22779,12
71.3628,13
73.02885,33
73.48955,36
99.04666,53
99.08772,7
117.05585,691

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
44.99729,74
71.04971,1000
71.08118,12
71.12422,7
99.92436,49
99.94408,13

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.00216,536
104.6266,1000
114.58686,429

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
55.0543,80
59.01332,93
71.05001,299
71.08141,9
99.04487,187
115.0414,136
117.05557,338
142.77545,8
143.03604,305
143.08289,7
143.17852,10
143.32411,5
143.59051,11
144.29104,6
161.04636,1000

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.3293,7
43.01956,364
44.99719,56
45.51369,28
53.03966,52
59.0138,965
59.0423,13
59.05565,15
59.21868,7
71.0502,1000
71.0957,20
71.24523,23
71.26352,9
71.41842,25
72.99244,46
99.04746,107
115.04005,218
117.0551,422
117.07665,22
117.09921,10
127.45424,16
143.03186,69
144.83605,16

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.00329,867
43.0167,178
55.01849,769
55.03468,85
58.0059,1000
59.01538,958
71.05028,336
71.92155,155
81.03508,421

Name: TOLBUTAMIDE
Precursor_mz: 269.0965374
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
106.06732,19
170.02962,1000
269.09718,447

Name: TOLBUTAMIDE
Precursor_mz: 269.0965374
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.97277,7
79.98113,23
106.06637,161
106.11971,6
170.03018,1000

Name: TOLBUTAMIDE
Precursor_mz: 269.0965374
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
61.97034,104
63.96218,79
77.96549,53
78.97303,404
79.00673,15
79.98096,412
80.01492,17
80.02776,15
104.0506,55
106.06639,1000
107.05033,34
170.02811,283
170.09516,9

Name: RANITIDINE
Precursor_mz: 313.1339856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
45.99327,24
55.03018,7
60.00872,39
111.99853,36
116.04631,237
142.06205,874
170.06436,1000
176.04989,8
213.10624,8
253.13072,10
313.13425,217

Name: RANITIDINE
Precursor_mz: 313.1339856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
32.98007,24
41.99819,20
45.99331,92
55.03002,56
60.00884,267
69.00898,9
85.00468,8
97.0113,5
111.9987,391
116.04633,536
125.00671,20
126.01427,11
136.07636,11
142.06225,668
153.10322,21
155.04054,27
170.06435,1000

Name: RANITIDINE
Precursor_mz: 313.1339856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
32.98011,37
40.01898,6
41.00308,10
41.0139,6
41.99812,126
42.03425,26
45.9933,398
55.02999,224
56.05062,5
56.9802,11
60.00892,993
65.03918,18
67.02986,16
69.0092,47
72.99895,6
73.01116,16
85.00476,65
86.01956,34
87.02012,6
92.02562,9
93.03402,10
97.01155,28
106.0417,19
107.04982,6
109.02862,6
110.9911,95
111.99894,1000
113.00667,12
116.04645,340
121.05326,11
124.07679,20
125.00661,43
126.0147,37
127.04581,26
136.07675,6
140.01899,50
142.06263,73
153.10274,11
155.04082,63
170.06413,31

Name: NIZATIDINE
Precursor_mz: 330.1063909
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
45.99195,8
60.00903,38
116.04663,259
116.08701,6
124.05079,5
140.04844,11
141.05006,9
141.98029,12
142.06224,871
142.10771,33
142.13809,9
142.98549,96
187.03714,1000
187.08858,42
187.10727,31
330.10554,375

Name: NIZATIDINE
Precursor_mz: 330.1063909
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
41.99804,8
45.99403,40
55.03085,19
57.97534,32
57.99236,12
60.00913,127
69.00866,23
79.02904,5
95.04577,5
98.00828,5
101.95963,7
102.9697,6
110.00519,8
116.04688,408
116.0882,11
128.04369,9
141.98103,13
142.06319,362
142.12437,8
142.9871,596
143.04928,17
143.06235,5
143.99208,10
144.07458,5
153.05033,9
187.03747,1000
187.10892,32

Name: NIZATIDINE
Precursor_mz: 330.1063909
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
41.01511,7
42.03468,9
45.99318,76
52.01982,25
55.03068,65
56.98068,15
57.9763,106
60.00961,234
67.03016,7
68.00097,6
69.00912,37
81.98997,7
83.99834,7
96.99935,13
98.00615,12
101.95947,15
108.99921,16
110.00739,135
115.97926,9
116.04725,80
129.97837,5
141.05069,21
141.98,75
142.06271,41
142.98745,1000
143.04914,28
143.06286,8
143.99554,8
153.04631,7
187.03693,31
310.13951,10

Name: LANSOPRAZOLE
Precursor_mz: 368.0686064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
116.03702,17
164.00602,1000
164.05421,28
165.01426,13
368.06859,97

Name: LANSOPRAZOLE
Precursor_mz: 368.0686064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
72.61129,15
115.02955,9
116.03867,25
131.023,14
149.01937,13
164.00615,1000
164.2397,7
164.47363,7
165.00799,9
323.91063,13

Name: LANSOPRAZOLE
Precursor_mz: 368.0686064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.99923,80
115.03675,12
116.0392,293
120.99803,31
132.032,69
132.05498,6
149.01817,10
164.00591,1000
164.05325,18
164.33966,7

Name: VARDENAFIL
Precursor_mz: 487.2132985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
76.41915,6
282.12553,17
459.18465,50
487.21557,1000

Name: VARDENAFIL
Precursor_mz: 487.2132985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
253.06579,10
282.11639,68
283.12262,13
459.18658,512
459.26302,11
459.29158,9
459.52442,7
460.18192,14
470.77336,9
487.21349,1000

Name: VARDENAFIL
Precursor_mz: 487.2132985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
42.15396,9
67.03163,12
105.04359,12
118.03005,11
132.03422,26
148.09501,11
267.08742,17
268.09429,9
282.11456,1000
282.17633,30
282.45023,6
283.11959,6
294.0973,13
298.10495,6
310.14566,95
459.18367,316
459.9847,9
460.19337,6
460.30517,5

Name: 2-(HYDROXYMETHYL)BUTANOIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMZQVAUJTDKQGE-UHFFFAOYSA-N
SMILES: CCC(CO)C(=O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
87.04536,1000
87.07989,15
91.64266,5
117.05449,80

Name: 2-(HYDROXYMETHYL)BUTANOIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMZQVAUJTDKQGE-UHFFFAOYSA-N
SMILES: CCC(CO)C(=O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
69.03344,411
87.04736,1000
87.07637,63

Name: 2-(HYDROXYMETHYL)BUTANOIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZMZQVAUJTDKQGE-UHFFFAOYSA-N
SMILES: CCC(CO)C(=O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
41.00256,1000

Name: 3-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OLSDAJRAVOVKLG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
82.97524,47
121.02953,1000
121.08867,14
121.14708,5
121.65594,8
123.04636,402
123.09,7
123.46827,7
167.03391,50

Name: 3-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OLSDAJRAVOVKLG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
92.02643,10
93.03383,30
93.04876,11
121.02995,1000
121.0736,9
121.08926,18
121.2308,7
121.34563,7
121.39924,10
121.65968,7

Name: 3-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OLSDAJRAVOVKLG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
60.61854,22
92.02756,466
93.03577,692
120.02077,58
121.02976,1000
121.28438,9
121.99406,71

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 127.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.998,1000
42.02326,14
42.03811,5
42.31249,6
127.05088,168

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 127.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
41.99793,1000
42.02294,13

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 127.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99786,1000
42.02371,19
42.11407,10
42.20066,7
42.4395,11
83.87646,11

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.9984,19
68.02566,19
111.03207,1000
111.07207,12

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.01439,5
41.99878,219
68.02571,167
111.03197,1000
111.07158,16
143.05495,6

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
40.48872,7
41.01445,136
41.99845,744
42.02247,5
42.21398,6
68.02569,1000
68.06978,11
111.03165,171
111.20002,5

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
41.9984,19
68.02566,19
111.03207,1000
111.07207,12

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.01439,5
41.99878,219
68.02571,167
111.03197,1000
111.07158,16
143.05495,6

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
40.48872,7
41.01445,136
41.99845,744
42.02247,5
42.21398,6
68.02569,1000
68.06978,11
111.03165,171
111.20002,5

Name: CIMETIDINE
Precursor_mz: 251.1084395
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.01474,11
97.0515,1000
97.0886,32
123.06738,22
157.05499,683
157.10143,21
157.12092,21

Name: CIMETIDINE
Precursor_mz: 251.1084395
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.01427,69
55.02991,35
97.05122,1000
123.06739,32
157.05656,11

Name: CIMETIDINE
Precursor_mz: 251.1084395
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.01432,1000
41.03855,29
41.05414,7
55.03019,375
55.05936,8
55.30057,5
66.00976,57
97.05183,363
97.0901,7
97.1035,5
107.03484,11
108.04183,11
121.0508,9
123.06624,41

Name: CHLORPROPAMIDE
Precursor_mz: 275.026265
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
126.01115,17
189.9733,1000
275.0249,393

Name: CHLORPROPAMIDE
Precursor_mz: 275.026265
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
34.96865,10
79.9805,9
126.01091,147
126.05314,6
189.97335,1000
275.0272,5

Name: CHLORPROPAMIDE
Precursor_mz: 275.026265
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
34.96891,194
41.9978,16
61.97032,227
62.01294,6
63.96179,90
77.96536,318
77.99859,9
78.13044,5
78.97315,256
79.00748,7
79.0206,8
79.98066,701
80.02763,22
111.00046,13
126.01108,1000
126.05338,35
126.08359,11
126.39279,6
126.99472,142
189.97313,434
190.04407,8

Name: SULPIRIDE
Precursor_mz: 340.1336512
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
79.98028,33
156.01106,140
186.02134,67
340.13209,1000

Name: SULPIRIDE
Precursor_mz: 340.1336512
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
61.9699,15
78.9713,6
79.98054,268
80.01453,6
80.02781,5
156.01152,1000
156.05825,31
156.0763,27
158.02577,10
186.02293,93
200.0019,5
261.14728,30
340.13214,146

Name: SULPIRIDE
Precursor_mz: 340.1336512
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
41.99749,7
61.96998,99
63.96199,42
76.03005,18
77.96561,9
78.97247,32
79.98097,1000
80.014,25
86.09591,5
90.03305,5
92.04985,95
93.03296,13
94.06401,8
95.99127,7
106.02806,23
120.04395,11
122.06216,8
136.03784,6
139.99293,73
156.01235,856
156.05962,20
157.01213,13
162.04305,8
163.04895,17
261.14568,45

Name: CETIRIZINE
Precursor_mz: 387.1480944
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Formula: C21H25ClN2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
75.0094,12
387.14981,1000

Name: CETIRIZINE
Precursor_mz: 387.1480944
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Formula: C21H25ClN2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
75.00919,122
101.0252,10
185.0959,9
387.14938,1000

Name: CETIRIZINE
Precursor_mz: 387.1480944
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Formula: C21H25ClN2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
34.96758,8
43.01945,21
44.9982,80
47.01367,118
56.99815,63
58.00637,104
58.46947,8
59.0144,20
72.99312,193
75.00951,1000
75.04213,19
75.11943,10
77.03981,18
98.02555,12
100.08016,18
101.02588,154
111.0008,43
114.02151,14
118.06512,25
130.05161,164
130.33125,5
157.07453,10
158.08299,16
184.43832,5
185.09438,96
192.08193,53
199.03044,43
228.05468,28

Name: DEXAMETHASONE
Precursor_mz: 391.1926262
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
292.10485,8
307.13086,23
310.11518,5
325.13953,16
341.17474,5
345.14653,24
361.1783,1000

Name: DEXAMETHASONE
Precursor_mz: 391.1926262
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
165.04881,5
190.0571,11
191.06693,5
241.12027,7
265.1178,7
279.13282,6
291.09696,11
292.10736,161
293.11228,5
307.1294,532
307.19335,22
307.22051,18
308.13686,9
310.11762,102
311.15978,24
323.16046,6
325.14104,377
325.20791,13
325.23296,9
327.13585,46
341.17059,12
343.16664,28
345.14699,230
345.21151,8
361.17846,1000
361.27385,20
362.18271,5

Name: DEXAMETHASONE
Precursor_mz: 391.1926262
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 160
53.03573,15
57.0298,10
71.04794,6
81.02929,11
85.02561,16
95.04712,19
99.03885,18
106.04152,6
109.0251,19
119.04735,6
121.02467,20
121.06118,68
123.0401,26
127.05248,10
129.06555,5
133.06338,22
135.04162,6
136.04781,26
137.0534,42
139.07025,12
143.04602,8
144.05279,7
145.06062,29
147.04054,8
147.07868,33
148.05004,9
149.05648,82
156.05669,5
157.05839,15
159.07551,17
160.04888,11
161.05628,80
161.09333,15
162.0614,16
163.0718,21
165.05215,60
166.05498,10
167.08225,14
169.06209,60
171.0405,35
171.0781,29
172.04764,69
173.0556,52
173.09151,6
174.06669,7
175.03536,121
175.06788,18
176.04498,52
176.07535,15
179.07856,8
182.0666,7
183.07816,17
185.058,40
185.09543,7
185.29429,5
186.06406,167
187.07012,37
188.04343,16
189.05153,14
189.08719,11
190.05845,133
191.06734,50
192.07294,18
194.06914,95
195.07584,21
196.08227,9
201.08864,8
202.0628,6
203.06683,47
204.07524,77
206.06913,23
207.07806,20
209.09597,19
210.06099,10
211.10948,6
212.07625,10
219.10949,12
220.08144,9
221.0926,23
221.12586,26
222.06541,54
223.07089,74
223.1081,23
224.07945,15
225.08617,7
227.10515,7
231.07896,13
231.11822,10
233.08844,13
234.066,11
236.11648,8
237.08328,22
237.12407,32
239.09871,15
241.11823,5
245.09465,15
246.10138,22
247.10671,65
248.07319,9
249.08797,37
249.11463,15
251.13699,9
252.10406,13
255.05905,9
259.07229,16
260.07802,7
261.08615,13
261.12259,30
263.07141,13
263.10289,44
264.10896,31
265.11909,217
265.17428,6
265.43613,8
266.12539,12
267.09946,8
274.09249,31
275.06228,6
275.10366,59
276.07767,12
277.0828,559
278.09342,10
279.09781,46
279.13104,70
281.11652,24
281.15462,9
283.12623,11
287.09666,7
289.08025,14
289.11688,93
290.08964,16
291.09741,464
291.15883,12
291.18505,9
292.10582,1000
292.16625,35
292.19252,31
292.21508,8
292.24364,5
293.07981,7
293.11282,170
295.09433,13
295.12895,9
296.13463,6
297.1432,39
305.11664,22
305.1612,5
306.11896,47
307.1305,380
307.19426,7
309.10986,61
310.11796,139
310.63776,5
311.12101,19
311.1607,33
313.11276,15
323.15847,7
325.14185,418
325.23149,5
326.1408,8

Name: LISINOPRIL
Precursor_mz: 404.2190951
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
91.05683,7
114.05566,1000
114.09622,37
289.15427,40
360.22333,8
386.20877,42
404.21941,568

Name: LISINOPRIL
Precursor_mz: 404.2190951
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
91.05488,16
114.05575,1000
261.15862,7
289.15533,6
386.20509,8
404.2165,6

Name: LISINOPRIL
Precursor_mz: 404.2190951
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
35.01316,6
68.04959,20
71.0128,9
86.02268,11
91.05522,30
114.05544,1000
114.09635,39
114.12443,14
178.0842,5

Name: IRBESARTAN
Precursor_mz: 427.2251835
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
193.13386,200
193.18553,9
371.21042,6
399.21721,72
427.22596,1000

Name: IRBESARTAN
Precursor_mz: 427.2251835
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99781,6
42.00933,13
177.06985,24
193.13542,1000
287.15364,12
353.20125,11
371.2114,22
399.21726,164
427.22365,314

Name: IRBESARTAN
Precursor_mz: 427.2251835
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99796,166
42.02247,7
42.03238,7
82.0656,13
92.04904,6
121.04011,14
138.07961,32
139.08717,12
151.0878,7
164.09505,59
175.12374,7
177.07092,16
193.13486,1000

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
77.03882,210
105.0344,1000
105.07616,13
134.04877,25
136.46355,23
149.02274,66

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
59.14942,9
77.0386,815
77.08378,18
77.13197,24
77.40428,56
78.04117,29
78.9897,41
105.03425,1000
105.08776,17

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
77.03882,210
105.0344,1000
105.07616,13
134.04877,25
136.46355,23
149.02274,66

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
59.14942,9
77.0386,815
77.08378,18
77.13197,24
77.40428,56
78.04117,29
78.9897,41
105.03425,1000
105.08776,17

Name: CATECHOL
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
53.03942,18
65.03883,8
81.0357,33
91.02002,25
107.01261,5
108.02158,61
109.03029,1000

Name: CATECHOL
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.00424,55
53.0401,161
55.01801,14
65.00398,39
74.5889,8
76.9701,15
80.02628,94
81.03554,83
91.01859,284
108.02227,910
108.05771,17
108.07738,5
108.5212,13
109.03032,1000

Name: CATECHOL
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
39.02469,644
41.18139,25
53.03843,851
53.05801,53
65.00393,1000
65.03007,43
65.04718,53
79.01839,174
79.04304,18
108.02052,360
108.06571,32

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.01508,93
41.02747,10
63.5087,5
66.00762,12
68.00126,22
70.02758,19
112.05148,1000

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
40.0081,138
40.02736,9
41.0141,1000
41.03855,22
41.13712,19
41.99782,163
68.00102,543
68.18962,19
95.02265,109
95.03379,37
112.05152,828

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.01491,1000
41.03409,41
41.04968,64
41.19901,80
41.99713,397
91.2787,72

Name: 3-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
80.02585,7
95.0487,5
108.02179,19
122.03656,71
123.04494,1000

Name: 3-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
63.02288,29
67.05536,36
80.02591,36
81.03343,28
93.03291,37
94.04047,16
95.05042,93
95.06911,8
105.03493,29
108.02206,206
108.08064,5
109.02578,9
121.032,74
122.03792,1000
122.07986,29
122.09633,20
122.28716,9
122.84713,5
123.04537,847

Name: 3-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
65.03884,602
65.05336,68
92.03631,535
92.05887,69
93.033,420
121.03023,1000
121.07475,19

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
80.04935,9
92.0495,34
106.06469,33
132.04671,8
134.06052,1000

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.00195,26
41.13423,6
78.03555,59
79.05441,26
80.0471,5
90.03491,16
92.0508,100
105.05783,17
106.06644,325
107.04947,9
108.04281,28
116.05136,45
119.03517,30
132.04512,48
134.06066,1000

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
30.51396,74
41.00281,451
41.20358,89
51.0234,1000
65.02437,209
66.03176,173
78.03331,456
79.05521,329
80.04858,398
90.03398,706
92.04879,364
94.02987,62
104.04833,293
106.06673,586
106.09578,38
108.04819,416
131.03792,270
132.04664,692
132.08992,39

Name: 4-METHYL-2-NITROPHENOL
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYDNSSSQVSOXTN-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)[N+](=O)[O-]
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
98.73927,6
107.03946,23
108.04638,1000
108.10341,12
108.21727,5
108.25903,10
108.31672,5
109.04961,37
152.03741,308

Name: 4-METHYL-2-NITROPHENOL
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYDNSSSQVSOXTN-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)[N+](=O)[O-]
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
50.47245,15
71.83683,13
87.39844,20
107.03983,280
108.04675,1000
108.08533,20
108.14316,7
108.19377,8
108.51585,7
108.61353,12
108.63164,9
108.71781,6
123.9336,7
150.01761,7

Name: 4-METHYL-2-NITROPHENOL
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYDNSSSQVSOXTN-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)[N+](=O)[O-]
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
40.01912,145
56.90745,173
72.83922,40
78.03461,197
107.03938,1000
107.06967,17
107.36787,14

Name: N-(2-FUROYL)GLYCINE
Precursor_mz: 168.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSPQDMRTZZYQLM-UHFFFAOYSA-N
SMILES: C1=COC(=C1)C(=O)NCC(=O)O
Formula: C7H7NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
56.01423,14
66.01225,56
67.01934,945
67.06409,11
67.15551,7
67.17808,6
67.31483,15
67.43237,8
68.0155,64
69.03877,19
94.00536,31
95.01317,78
96.04715,53
97.02763,29
100.00407,55
124.04073,407
124.08348,5
124.43991,8
124.45646,7
168.03209,1000

Name: N-(2-FUROYL)GLYCINE
Precursor_mz: 168.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSPQDMRTZZYQLM-UHFFFAOYSA-N
SMILES: C1=COC(=C1)C(=O)NCC(=O)O
Formula: C7H7NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
39.02469,84
41.00261,25
41.04005,12
49.00767,41
66.01083,97
67.01939,1000
67.0499,20
67.35506,19
68.0142,25
69.03445,62
82.02809,34
95.0148,128
95.03431,12
96.0467,40
100.00363,21
124.04381,86

Name: N-(2-FUROYL)GLYCINE
Precursor_mz: 168.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSPQDMRTZZYQLM-UHFFFAOYSA-N
SMILES: C1=COC(=C1)C(=O)NCC(=O)O
Formula: C7H7NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
38.01559,288
39.02346,94
39.03793,13
41.00385,944
49.00849,812
49.04561,12
51.0236,86
66.01171,1000
66.04342,23
67.01931,954
69.03511,153

Name: NICOTINURIC ACID
Precursor_mz: 179.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
56.01446,43
78.03556,1000
78.06889,18
108.04529,68
133.03981,117
135.05712,777
135.10022,16
135.4101,6
135.44268,6
135.73019,5
179.04715,272

Name: NICOTINURIC ACID
Precursor_mz: 179.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
51.02399,14
56.01262,11
78.03477,1000
78.06856,23
78.08271,33
106.02935,10
107.9871,7
108.0459,15
133.04245,29
135.05709,28

Name: NICOTINURIC ACID
Precursor_mz: 179.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99734,21
51.0237,118
65.03939,45
78.03525,1000
78.08179,21
78.091,7
78.30306,22
107.32344,23
133.04137,24

Name: SACCHARIN
Precursor_mz: 181.991738
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.99894,22
105.96138,55
181.99267,1000

Name: SACCHARIN
Precursor_mz: 181.991738
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
32.70172,9
41.99856,940
42.02332,23
42.18231,10
42.25543,7
61.97148,58
105.96166,248
105.99256,9
106.16383,7
181.77833,7
181.9929,1000

Name: SACCHARIN
Precursor_mz: 181.991738
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99849,1000
42.02331,18
42.03329,19
42.0853,7
42.1101,6
42.16736,6
42.28394,6
61.97121,143

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
144.04068,1000
144.08614,43
188.03014,59

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
102.03284,5
116.04594,8
118.02382,5
144.04092,1000
144.08644,40

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
39.01036,48
40.0181,196
40.1978,7
41.00182,147
41.01506,19
50.00243,39
65.9965,851
66.02698,15
66.13969,6
66.24431,6
66.62348,6
66.89935,6
68.01006,20
80.82376,18
81.68206,7
102.03258,63
115.03932,58
116.04621,415
116.29583,6
144.04185,1000
144.10201,12
144.41044,5
144.70004,12
146.23,7

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
44.99952,43
72.99324,1000
73.02548,18
120.04704,18
131.03411,17
176.02942,11
194.04675,9

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.9976,73
44.99825,74
72.99304,1000
73.02553,20
73.05787,8
120.04461,48
164.03645,7

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.9987,333
42.01073,41
42.02412,7
42.19553,9
44.99812,769
45.01855,14
45.03439,6
72.9934,1000
73.03824,17

Name: SYRINGIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
78.01044,8
89.00184,28
89.0128,11
95.01209,39
106.00516,33
121.02879,885
121.08326,10
121.47147,8
121.61708,5
123.00932,71
138.03231,144
153.05527,1000
153.10189,14
153.12099,9
153.35009,7
154.09672,7
154.1576,6
154.54456,7
167.0019,41
167.30238,15
182.02115,269
182.12827,6
197.04381,337

Name: SYRINGIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
39.02434,24
78.01047,190
89.00271,29
91.0179,12
95.01235,41
106.00514,212
109.02858,13
121.02878,1000
121.06961,21
123.00781,222
138.0317,201
153.05419,38
166.99705,159
167.63862,6
182.023,39

Name: SYRINGIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
39.02303,278
39.04168,7
39.26581,16
41.00281,175
50.01395,99
51.02385,38
61.00585,91
62.01433,26
63.0233,168
65.24496,29
67.019,138
67.03716,11
68.99746,73
69.02709,8
78.01029,1000
78.05666,7
89.00247,536
89.03873,8
91.01828,174
95.01542,176
106.00727,115
106.43535,10
121.02911,54
123.00811,237
123.54098,13

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 209.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.58918,25
45.99111,31
72.00588,52
118.03874,102
136.03648,191
136.08217,6
147.47665,5
148.03634,1000
148.25367,13
148.27971,6
148.62688,5
149.04371,7
163.04757,11
165.05911,23
177.03731,11
192.02451,674
192.07883,8
192.34591,6
209.04867,38

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 209.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
44.99693,33
45.99191,1000
46.01794,17
48.83211,5
72.00691,46
72.08156,9
72.4715,7
101.03918,15
105.03467,10
117.03162,103
118.03836,334
136.03642,311
148.03585,703
148.0923,6
148.18218,14
148.31351,7
148.57604,8
149.20368,8
149.32253,7
163.0453,46

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 209.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
45.99183,1000
46.05717,6
46.18766,8
46.31503,6
72.00737,33
115.03629,26
117.03017,281
117.14063,10

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
118.03069,16
119.05035,9
122.03869,16
133.05362,35
134.03832,10
134.06062,10
135.0332,10
135.04622,6
135.06967,33
136.04117,181
138.02048,7
145.0407,15
148.04175,15
151.02797,25
163.05236,1000
164.0358,20
164.05783,16
165.0433,6
180.05467,11
181.06301,402
208.02552,23
225.05243,214

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
41.00383,14
41.99882,24
45.99352,22
64.01837,8
66.035,8
72.00843,17
77.03854,5
80.0508,19
90.03657,19
92.0495,7
93.03448,6
94.03134,7
104.03776,9
105.05744,5
108.04484,10
109.03019,8
115.04104,7
117.03883,25
118.032,22
119.04994,23
122.03771,60
132.04436,6
133.054,318
134.03768,39
134.06192,47
135.03344,36
135.04383,30
136.0409,607
136.08567,8
137.01081,8
138.0197,12
145.04224,38
146.02446,7
148.04132,280
149.04859,22
150.05718,22
151.02916,53
153.04265,14
154.05409,9
162.04701,15
163.05199,1000
164.0354,41
164.05996,67
165.04392,12
180.0555,31
181.06277,100
188.17223,7

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 69
37.12058,5
40.01882,6
41.00319,39
41.99813,68
45.9939,182
51.08358,7
53.03987,8
63.02417,7
64.01987,12
64.96591,6
65.00246,33
65.99943,39
66.03514,11
66.72001,18
68.99789,13
72.00884,22
76.02008,35
77.04069,33
78.04791,7
79.01867,22
80.04862,29
89.03949,123
90.03562,46
90.04573,59
90.29711,5
92.01286,14
92.02596,23
92.0497,27
93.03278,34
96.04646,11
104.05092,11
105.0347,65
105.05696,39
105.80603,6
106.04195,33
107.03706,14
107.05117,17
107.10054,8
108.01976,9
116.04947,20
117.0344,51
118.04299,829
118.08421,13
118.27995,6
118.3176,5
119.05156,17
121.01779,43
122.02469,38
123.04608,69
131.03757,12
132.04392,15
133.02721,10
133.0542,176
134.03679,25
134.05915,50
135.04211,70
135.37636,8
136.04,233
138.02022,73
145.04145,50
146.04638,13
148.04145,1000
148.08716,12
148.10586,6
149.04424,20
150.05882,20
161.03488,15
163.05166,350
163.09868,6

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
88.04027,1000
88.08991,42
156.04602,88
245.09302,181

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
88.04001,1000
128.05091,43
146.05864,7
156.04519,18

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
88.04036,1000
88.0764,31
88.09028,31
109.04386,5
116.04954,9
128.05053,51

Name: ASP-PHE
Precursor_mz: 279.0986456
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
41.99863,17
59.01224,7
72.00864,22
87.05275,6
91.05414,26
98.02363,8
99.00489,16
103.0552,17
109.01637,24
110.02204,8
113.03368,102
113.05333,8
114.0162,5
118.06479,23
126.04219,126
145.06367,18
147.04472,134
148.07542,60
157.0678,8
164.07162,824
164.11971,14
174.057,31
174.09213,11
175.08765,118
182.06116,7
189.10479,22
190.08297,13
199.08595,56
200.07174,108
201.08012,7
217.09806,455
217.15603,6
217.1754,5
218.07932,11
235.10767,9
244.0612,202
252.03557,10
261.08787,1000
261.14462,18
262.03533,6
262.07714,16
279.09833,23

Name: ASP-PHE
Precursor_mz: 279.0986456
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 65
41.99786,177
44.01333,18
52.01756,35
54.03255,6
55.01792,9
59.01238,9
70.02918,8
71.02393,18
72.0079,137
82.02916,39
85.03918,33
87.05609,67
91.05441,216
95.02319,13
96.00576,6
97.03953,11
98.02418,61
99.00742,40
103.05548,114
109.01542,201
110.02292,40
113.03519,264
118.06476,65
119.05084,6
125.03579,12
126.04283,892
126.08469,14
126.25556,7
126.97098,6
129.07512,14
131.04624,27
131.0849,12
147.04507,377
148.07603,161
148.80873,6
148.83841,5
156.08199,17
157.06764,25
163.23514,8
164.07142,1000
164.11799,15
164.13809,13
172.07611,18
173.10554,19
174.05523,87
174.09258,15
175.08669,311
175.13441,5
181.0737,13
182.061,43
183.04196,6
183.0668,28
190.08415,7
199.08543,83
199.20235,6
199.96318,5
200.07164,132
200.24833,5
201.20405,7
217.09685,169
218.07943,10
235.11462,18
244.06372,41
251.12157,11
261.08757,25

Name: ASP-PHE
Precursor_mz: 279.0986456
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 64
41.99703,289
42.01653,9
42.03341,55
42.16542,6
44.01328,123
44.99659,79
52.01869,13
54.03517,29
55.01619,15
58.02866,50
58.11588,7
59.01197,21
65.99412,12
67.03035,42
68.0115,71
70.0286,105
71.02384,87
71.04804,5
72.00863,319
72.03757,6
72.0566,5
77.04085,55
82.03026,130
84.03115,46
84.73479,5
86.02362,80
87.0561,86
91.05436,673
91.1062,6
96.00775,8
98.02138,34
98.82397,6
103.05371,1000
103.09443,12
103.47606,10
103.53974,6
103.73434,6
104.62829,9
109.01561,78
110.02316,517
110.06525,12
110.32099,7
113.03397,201
117.04646,32
118.06723,179
118.88665,8
126.04332,718
126.08448,9
126.20115,8
143.05051,51
143.22753,10
145.06483,100
147.04281,467
148.07828,109
157.07331,15
164.06655,6
181.0512,30
181.59705,8
182.05951,20
200.0666,30
210.18562,8
234.98248,9
235.0029,11
235.62137,12

Name: 5-HYDROXYINDOLE
Precursor_mz: 132.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
77.03926,17
104.05145,94
118.81648,6
131.03708,124
131.26812,5
132.04507,1000

Name: 5-HYDROXYINDOLE
Precursor_mz: 132.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
77.03817,96
78.03322,16
103.04218,7
104.05012,266
104.57901,16
118.027,29
131.03722,1000
131.08172,14
131.20575,7
131.38395,7
131.73063,6
132.0455,466

Name: 5-HYDROXYINDOLE
Precursor_mz: 132.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
50.0045,247
51.0239,426
78.08858,127
81.41126,41
90.0365,437
114.03185,1000
131.03742,310

Name: INDOLE-3-CARBOXALDEHYDE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
Formula: C9H7NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
115.0407,5
116.05,12
144.04618,1000

Name: INDOLE-3-CARBOXALDEHYDE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
Formula: C9H7NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
50.00372,10
65.99743,13
66.03524,14
114.04063,11
115.04326,74
116.05189,78
117.03466,19
126.03523,82
142.02995,8
143.03831,75
144.04627,1000

Name: INDOLE-3-CARBOXALDEHYDE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
Formula: C9H7NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.00363,182
50.16645,25
50.24114,13
64.01938,34
65.99867,254
66.18463,23
67.15789,17
70.16168,130
90.03663,70
114.03463,392
114.07538,11
115.04304,1000
115.2613,23
115.39826,6
115.59642,27
116.05275,26
117.96254,24
125.58757,105
126.03467,336
142.66801,14
144.04418,99

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
59.01522,34
69.03423,101
87.04504,1000
87.08089,19
87.2515,6
87.33916,6
113.02438,74
131.03562,114

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.32175,23
59.01289,23
69.0347,321
69.06924,9
87.04506,1000
87.07943,27
87.17351,17
88.23458,37

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
41.0031,1000
69.302,44

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
116.05051,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
40.01908,24
116.05059,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
40.019,1000
40.0422,17
43.65734,36
48.81054,60
50.15892,25
50.31658,38
58.63724,8
66.77333,28
89.03664,148
89.06084,10
93.91569,38
110.7712,68
111.38281,53
114.03809,103
116.04879,204

Name: N-BENZYLFORMAMIDE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.9983,84
56.01429,94
77.03951,303
104.05102,926
106.06454,7
132.04613,97
134.06161,1000

Name: N-BENZYLFORMAMIDE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.99828,177
43.00558,8
56.01448,36
77.0396,1000
102.03526,28
104.05089,130
105.03502,7
106.06618,8
116.0508,29
132.04504,20
134.06121,91

Name: N-BENZYLFORMAMIDE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
34.47374,10
41.99824,1000
42.0239,19
44.01453,30
51.02299,7
52.90569,5
66.73408,6
77.03915,198
90.63419,6
93.03485,23
93.3778,9
109.05152,7
126.89808,5
131.04005,9

Name: 2-METHOXY-4-VINYLPHENOL
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOMSJEATGXXYPX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=C)O
Formula: C9H10O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
42.9991,7
56.99716,6
105.03326,5
134.03752,1000
149.00994,20
149.06014,43

Name: 2-METHOXY-4-VINYLPHENOL
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOMSJEATGXXYPX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=C)O
Formula: C9H10O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
33.78749,6
37.91068,6
42.99853,11
74.97631,11
74.99048,39
91.0284,5
105.0322,7
106.04332,82
116.9485,9
130.42611,6
134.03782,1000
134.08055,12
135.03892,6
149.00953,27
149.0606,22

Name: 2-METHOXY-4-VINYLPHENOL
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOMSJEATGXXYPX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=C)O
Formula: C9H10O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
37.99365,89
38.67146,83
41.29285,32
42.99865,128
49.00701,171
59.96703,1000
60.01043,27
63.96242,353
66.88983,21
70.88216,84
71.53001,27
74.99024,718
75.0137,29
77.03956,135
78.6139,63
87.76852,84
91.50434,270
94.20561,31
110.28554,343
116.94608,413
122.15486,31
123.51845,20
133.02927,101
139.05844,47
139.47679,146

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
81.03297,7
91.01872,49
107.03714,44
108.04553,1000
108.08491,32
152.03537,141

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00111,11
65.00342,18
65.04015,5
81.0354,28
91.01919,265
107.03765,413
107.07651,8
107.09387,6
108.04578,1000
108.08451,30

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.00323,397
41.02754,12
50.00374,107
63.02526,70
65.00295,1000
65.03927,98
65.05579,5
80.02845,14
91.01884,560
91.05471,9
91.24051,10
91.31688,5
93.02005,81
107.03864,761
107.08074,6
107.09301,9
107.12768,9
107.21532,6
107.28358,10
108.04647,226
108.43902,31

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.01238,6
72.0427,20
74.02383,1000
74.05621,28
74.07774,8
86.06116,6
98.05861,8
114.09117,189
158.08141,197

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.03818,12
56.01306,24
58.02917,34
72.04511,46
74.02425,1000
74.05789,19
74.0702,16
74.11276,5
74.22944,5
98.06164,118
114.09106,43
158.08178,19

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99759,575
44.9986,128
45.02447,18
46.02852,244
57.2477,78
74.02332,1000
74.06103,20
74.192,218

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.01238,6
72.0427,20
74.02383,1000
74.05621,28
74.07774,8
86.06116,6
98.05861,8
114.09117,189
158.08141,197

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.03818,12
56.01306,24
58.02917,34
72.04511,46
74.02425,1000
74.05789,19
74.0702,16
74.11276,5
74.22944,5
98.06164,118
114.09106,43
158.08178,19

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99759,575
44.9986,128
45.02447,18
46.02852,244
57.2477,78
74.02332,1000
74.06103,20
74.192,218

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.99723,7
110.03628,17
121.66226,8
137.02244,45
138.02887,7
180.02912,251
180.07816,5
195.05206,1000

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.99777,30
67.02991,13
93.03293,14
95.02575,36
110.03598,181
110.0771,7
121.01661,9
123.0075,62
136.0379,95
137.02322,340
137.06847,7
138.02871,30
180.0287,1000
180.09613,21
180.13455,8
180.2797,7
180.42203,8
180.5417,5
181.03009,14
195.05198,226

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
41.86216,23
41.99815,1000
42.02213,19
42.03999,6
67.02976,56
68.00093,15
69.6324,11
80.00141,233
93.03054,14
95.02373,24
110.03441,112
110.50706,6
120.01899,36
121.99931,29
122.17401,18
123.00595,92
137.02345,622
137.08585,10
137.30571,16
137.83561,16
180.02935,168
180.04692,88
195.05549,31

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
116.04971,24
160.04032,1000
160.08833,33
160.10602,27
160.12071,9
204.03043,161

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.00302,59
90.03301,7
116.05003,300
118.03029,10
131.0368,12
132.04674,27
159.03219,44
159.05719,7
160.04046,1000
160.08649,29
160.13188,7
161.04604,9

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
41.00318,353
50.00161,49
63.02275,68
65.00264,49
65.04034,119
65.9964,24
67.00078,14
68.01327,97
78.03578,108
90.03375,63
91.01834,314
91.21364,16
91.26365,14
92.02617,108
92.53303,13
93.03562,147
93.07219,5
102.03674,41
104.05156,112
114.0373,37
115.04668,6
116.04979,1000
116.10234,11
116.26953,5
118.03004,98
130.03053,54
131.0374,765
131.08106,15
131.37228,5
131.46392,7
131.68716,14
132.04429,111
142.03,64
159.03202,312
160.03993,56

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
116.05217,5
144.06993,35
145.05414,1000
145.11673,16
145.2448,5
145.31165,8
145.40803,6
145.68056,9
146.05778,19
147.78555,5
150.24496,7
160.0415,9
160.07771,544
160.14265,6
160.20422,9
160.29221,9
160.57875,9
204.06451,95

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
117.03267,57
144.0457,202
144.39187,12
144.42482,11
144.62659,5
145.05414,1000
145.11899,19
145.18951,5
145.4206,5
145.5403,15
145.96597,23
160.07839,40

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
50.002,36
65.0391,27
116.05005,15
117.03688,112
118.02975,28
144.04616,1000
144.09003,17
144.1083,9
145.05247,31

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 209.0680142
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99734,6
124.05337,15
137.02273,15
152.04601,13
194.04555,141
209.06862,1000

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 209.0680142
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.99782,85
74.98758,7
80.00037,7
83.02517,9
94.00389,7
122.00034,6
124.05277,380
124.11082,7
125.03623,7
137.02402,502
137.06689,17
137.08561,11
152.0465,63
179.02247,54
193.03763,5
194.04555,1000
194.09772,31
194.11787,26
209.06938,424

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 209.0680142
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
41.99833,850
42.02367,17
42.30174,6
42.68462,5
42.80583,15
55.02977,43
55.52854,6
80.00133,353
80.0217,22
80.05032,5
80.10628,6
94.00554,58
94.25632,5
108.01937,32
113.83582,27
120.01719,8
121.02556,16
121.9999,119
122.03371,13
124.05253,178
135.00913,19
137.024,1000
137.08593,21
137.21337,8
137.39555,7
137.44076,11
138.14619,6
146.20564,6
150.03388,18
179.01979,101
193.03419,62
194.04654,41

Name: ANDROSTERONE
Precursor_mz: 289.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
55.0192,51
59.01397,16
96.99443,18
133.00752,8
141.0525,11
152.98399,36
156.95844,18
171.13626,12
189.00703,13
200.96697,21
210.96955,5
216.9592,15
227.19752,32
228.98153,11
230.97907,104
231.0244,8
232.97972,6
234.95147,28
238.98165,6
241.00025,160
241.99872,17
248.995,10
259.00366,6
261.00509,14
268.99601,55
269.98757,27
270.16272,6
271.16444,7
271.21412,9
287.20177,117
287.54836,5
287.93159,8
289.00228,64
289.21864,1000

Name: ANDROSTERONE
Precursor_mz: 289.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 45
55.0193,54
57.01466,100
77.02291,5
96.0112,12
96.99229,48
105.01971,19
114.30706,8
118.60524,9
130.01427,25
133.01193,58
140.96615,14
148.98841,9
152.98907,10
155.0149,11
170.99076,13
199.07384,15
210.97428,37
214.98407,20
218.95837,13
220.98935,15
222.97301,11
223.89511,6
227.19801,9
230.97919,109
240.99876,98
245.193,8
246.11328,7
248.98442,11
249.98876,8
256.24968,10
268.99459,32
269.18902,13
271.21121,93
271.69568,6
273.06443,17
273.20257,8
285.18449,28
287.20264,1000
287.26494,14
287.28973,8
287.51303,5
287.9084,10
289.00177,8
289.08258,12
289.21958,546

Name: ANDROSTERONE
Precursor_mz: 289.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 50
43.01921,10
51.02207,76
55.02023,116
57.01517,1000
57.03427,253
57.24588,28
69.0337,126
74.9902,163
75.17311,13
78.97506,8
96.99511,259
97.03675,9
105.02024,66
109.06492,109
113.00967,119
121.06286,48
123.00902,168
138.63275,25
151.11219,78
152.9863,94
156.95899,176
156.99159,8
159.79762,36
161.09872,43
177.02369,56
189.00321,53
189.12668,34
189.90144,24
199.14556,141
214.94466,63
215.14268,81
215.1791,7
216.95901,62
222.97444,147
229.15858,98
230.98132,94
231.34754,21
234.26963,15
238.98499,69
257.15019,38
269.1866,113
271.16731,67
271.20843,35
283.17411,196
283.59529,17
285.18533,458
287.20187,853
287.2593,15
287.7429,6
289.21756,64

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
46.82071,25
72.0311,19
95.05088,106
97.06561,1000
97.10276,29
97.13932,6
97.39982,5
115.07707,311
115.30487,15
115.51395,7
141.05584,158
159.06619,549

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
69.03339,30
95.05046,991
95.08815,21
95.10171,8
95.21975,44
96.26098,8
97.06551,1000
97.14959,22
97.34838,29
97.55383,25
115.07589,405
115.09969,14
123.04383,129
159.06813,71

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
54.01201,1000
54.04175,43
77.03804,859

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.99852,6
82.03125,12
128.03522,1000

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
45.04122,9
52.01851,136
54.03419,115
82.02947,163
128.03614,1000

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
43.01879,1000
52.10709,124
82.02739,525

Name: METHYLSUCCINIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
86.98241,5
87.04539,1000
87.07994,27
87.61717,5
88.27421,8
113.02418,68
113.04395,7
130.89119,14
131.03553,203

Name: METHYLSUCCINIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.03952,63
69.03383,88
87.04557,1000
87.07994,26
88.20092,12
113.02508,10
131.03309,44

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
33.4559,5
39.99771,21
40.18615,129
40.1989,7
40.21202,5
53.0398,230
61.33169,137
61.36111,7
71.142,16
76.97061,68
81.03624,157
90.98489,110
98.16927,30
99.13234,7
108.02124,109
108.73857,9
109.02963,1000

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
37.65778,27
53.03926,367
53.05456,23
53.61041,46
55.01987,175
58.28568,56
60.97355,506
76.96878,559
76.99067,41
77.03763,117
77.22932,27
81.40802,30
98.74864,36
108.01952,374
108.29743,10
108.63039,69
109.02917,1000

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
34.51432,188
40.3544,132
43.97224,189
54.32503,670
59.9693,1000
59.98857,63
77.13222,140
86.01427,102
99.59314,176

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
82.04046,13
93.03413,1000
93.07011,26
107.01078,13
108.02317,9
136.01805,8
137.02432,732

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
53.03959,39
65.00465,18
65.0381,30
81.03572,15
91.01785,16
92.02575,63
92.45304,5
93.03419,1000
93.06998,34
93.08506,29
93.09522,17
93.13959,8
108.02141,97
109.031,14
136.0155,140
137.02379,179

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
39.02216,10
55.01677,72
63.02201,15
65.03894,1000
65.06778,12
65.42558,21
91.01922,214
91.05428,7
93.03411,992
93.07178,29
93.53842,16
94.33002,19
108.01934,215
136.01742,61

Name: BENZOYLFORMIC ACID
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FAQJJMHZNSSFSM-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
77.03924,1000
77.07221,14
77.0866,10
77.27862,7
95.64825,6
149.02198,11

Name: BENZOYLFORMIC ACID
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FAQJJMHZNSSFSM-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
76.93445,18
77.03944,1000
77.07264,13
77.08665,13
77.45959,8
130.56124,12

Name: BENZOYLFORMIC ACID
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FAQJJMHZNSSFSM-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
48.16801,355
50.81078,824
148.97924,1000

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
107.05054,1000
107.08944,31
107.33398,7
107.4217,5
107.65468,5
151.04005,480

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
106.0393,19
107.05054,1000
107.08958,25
107.26556,5

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
107.04881,1000

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.99799,121
78.0339,25
92.02648,441
92.2865,6
108.04509,64
134.02456,1000
134.06692,17
134.15957,7
136.01625,143
152.01485,24
152.03568,385

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.99846,1000
42.02258,18
42.03308,8
42.08268,10
57.99251,35
78.03426,93
78.05092,7
91.0182,14
92.02638,720
92.43943,15
93.03556,65
108.04498,33
134.02577,368
134.06828,7
136.26916,6

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
41.00314,118
41.99873,1000
42.03309,22
42.08043,26
42.47816,29
64.03115,44
65.00373,90
78.47214,11

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
74.02464,1000
74.07129,19
74.07728,7
74.27184,5
74.63102,12
86.06106,60
112.89147,6
114.0918,281
114.13197,5
117.12162,11
158.08225,914

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
73.84115,31
74.02477,1000
74.05634,29
74.29281,8
85.06735,12
96.08306,13
98.05978,55
112.38594,8
114.09717,53
116.78985,57
158.07771,72

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
74.02313,1000
74.05634,42

Name: GALLIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
53.04162,27
69.03394,15
79.01859,55
81.03503,52
97.03062,22
107.01421,6
125.02458,1000
125.06575,30
125.08336,26
125.0956,8
126.02616,11
169.01478,674

Name: GALLIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
36.83567,15
41.03909,78
51.02479,84
53.03934,98
69.03501,153
79.0189,162
79.64658,5
80.0271,19
81.03565,118
88.68238,20
96.0225,14
97.02979,86
107.015,79
124.01677,39
125.02474,1000
125.06671,23
125.08334,20
125.45358,7
126.31918,6
169.01086,11

Name: GALLIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.03946,235
43.01829,381
43.03069,39
51.02304,504
53.03767,172
55.01915,108
56.99796,247
57.02774,22
67.019,1000
69.03417,374
69.06522,19
79.01903,765
81.01405,25
81.03601,50
95.01374,189
122.93973,80
123.00549,353
124.01913,298
124.04052,23

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
36.86911,10
53.03834,18
57.03438,10
79.95682,102
83.04961,33
109.02979,8
111.08135,704
111.12176,23
112.0862,16
129.0918,47
155.06913,28
171.41839,6
172.99117,1000
173.0411,30
173.08217,449

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
57.03449,180
79.95747,1000
79.99095,20
80.0063,19
80.13331,6
80.14314,6
80.21167,6
80.23652,7
81.03319,42
81.18257,6
83.0497,306
93.03347,171
93.08864,9
108.02231,146
108.25018,8
109.02951,228
109.06535,89
109.26867,6
111.0815,916
111.13872,11
111.38489,9
129.09223,55
156.0387,7
171.98628,8
172.99097,779
173.06099,9

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
65.0405,27
79.95732,1000
79.99048,28
80.01509,7
80.19293,6
80.2583,6
80.96415,11
81.03587,47
83.05061,27
108.02119,90
109.06514,15

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
80.96439,16
105.03601,25
107.05047,29
122.03765,509
122.12443,8
122.29349,7
123.29504,7
137.02415,19
137.06123,1000
137.10499,10
137.11962,8
137.14726,5
137.21239,6
137.28866,6
137.56277,25
181.05171,155

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
77.03936,152
77.05919,9
84.59231,19
92.52351,8
94.04367,54
105.03486,40
121.02864,35
121.05139,9
122.03797,1000
122.09758,13
122.62809,16
122.90682,7
136.05451,98
137.02176,55
137.06232,319
137.37121,15

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
79.01882,435
93.03825,354
121.02795,139
122.03824,1000
138.03221,469
169.97181,103

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
111.0097,45
121.02766,68
136.01396,36
137.02374,1000
137.06695,18
137.0858,19
137.2569,6
137.26884,10
137.33815,13
137.48882,7
137.73766,22
137.78063,7
139.04132,183
139.08685,7
139.55451,6
182.25917,6
183.03011,279

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
49.04998,7
83.04852,35
91.02717,14
109.02587,7
121.02904,48
136.01583,29
137.02469,1000
137.08511,12
137.20646,7
139.03464,35

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
43.22444,45
81.03493,124
81.96755,14
91.01479,39
91.02799,14
91.25033,12
92.02579,297
107.01329,216
107.04251,12
108.02241,325
109.02692,85
109.29071,13
119.01436,228
119.03927,12
136.01601,526
136.0743,11
136.54343,18
137.02507,1000
137.05175,76
137.07777,13

Name: O-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
74.02468,15
93.0353,199
93.07163,6
100.00445,14
121.0316,10
123.04572,5
137.02539,6
150.05732,1000
194.04738,203

Name: O-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
65.03978,11
74.02526,20
93.03534,1000
93.08552,44
121.03116,20
150.0576,188
150.1044,5

Name: O-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
39.02461,7
41.99887,11
65.03992,175
74.0255,35
75.02393,18
92.02607,7
93.03533,1000
93.07073,40
93.08539,39

Name: 4-HYDROXY-3-METHOXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
137.02509,669
137.06688,16
137.08689,7
137.39914,9
138.03186,1000
138.07599,13
138.09274,12
138.77975,9
139.03444,81
153.04515,28
197.04658,469

Name: 4-HYDROXY-3-METHOXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
92.02245,13
137.0243,1000
137.06929,16
137.18248,7
137.28528,9
137.31027,15
137.35859,7
137.38754,7
137.51813,7
137.72543,8
138.03194,158
141.43313,11

Name: 4-HYDROXY-3-METHOXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
53.03988,63
91.01844,71
108.02146,210
109.02992,206
136.01769,127
137.02465,1000
137.29343,31
137.33015,8

Name: 5-SULFOSALICYLIC ACID
Precursor_mz: 216.9812329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCPXWRQRBFJBPZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
Formula: C7H6O6S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
79.95774,9
93.03355,20
96.9598,7
137.02422,208
142.98145,5
170.97362,25
198.96971,1000
199.0216,29
216.98104,282

Name: 5-SULFOSALICYLIC ACID
Precursor_mz: 216.9812329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCPXWRQRBFJBPZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
Formula: C7H6O6S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
69.03319,5
79.95707,110
93.03428,143
96.95808,9
109.02986,12
137.02341,98
142.98025,127
154.9814,8
170.97583,404
171.02413,8
171.04325,7
198.97048,1000
199.02142,23
199.04411,20
216.98104,10

Name: 5-SULFOSALICYLIC ACID
Precursor_mz: 216.9812329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCPXWRQRBFJBPZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
Formula: C7H6O6S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.00259,12
51.02402,283
52.01472,6
52.10451,5
63.02278,12
65.03878,16
67.01812,7
79.01866,451
79.067,6
79.95723,1000
79.99111,25
80.06797,6
80.25867,7
80.29348,5
91.0191,12
93.03408,257
95.01344,21
108.01984,6
137.02359,15
142.98102,483
154.98129,18
170.97542,161

Name: 3-METHYLADIPIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
97.06574,1000
97.1031,23
97.39245,7
97.43706,6
97.55681,9
97.66304,5
97.69108,5
98.06934,6
115.07608,872
115.11677,22
115.14384,11
115.24245,5
115.59927,7
115.77123,6
141.05455,126
159.0655,518

Name: 3-METHYLADIPIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.00368,39
54.01082,60
81.03314,289
81.07091,5
95.04994,726
97.06444,835
97.10113,9
97.11204,7
97.21983,6
97.3774,10
97.39912,26
114.7749,8
115.07498,1000
115.11766,13
115.19325,8
115.27443,6
115.43118,18

Name: 3-METHYLADIPIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
53.03845,563
54.01001,317
67.0554,690
81.03552,308
95.05166,1000
95.08765,65

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00301,8
59.01335,20
83.04939,63
101.06091,1000
101.09911,26
101.11459,21
101.32126,5
102.25424,9
127.03998,44
145.04992,199

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
41.00317,161
59.01299,233
83.04864,206
101.06043,1000
101.09244,16
101.24434,5
101.44379,8
102.06431,9
102.26806,7
127.03893,16

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
41.0032,1000
41.03193,14

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.03843,88
85.02846,1000
111.0077,66
129.0178,181
173.00789,11

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
39.0229,6
41.03837,524
41.06226,8
67.01747,20
85.02847,1000
97.10102,6
111.00756,58
129.01779,10

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
39.02265,825
41.03827,1000
41.06435,15
41.29854,34
43.6196,12
46.99267,12
67.017,35
79.38842,111
85.02951,280
85.06595,10
108.45555,34
111.00702,19
140.87024,48
171.28441,18

Name: 4-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
51.02308,9
95.051,6
105.0341,7
108.02015,22
122.03753,66
123.04487,1000

Name: 4-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
63.02319,11
75.02334,9
77.03828,61
79.01835,29
79.25358,7
80.02583,39
81.0359,16
105.03418,139
108.02135,362
108.0609,6
121.02951,10
122.03787,1000
122.09573,18
122.41211,6
123.04557,974

Name: 4-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.0031,196
41.32179,19
49.00875,785
49.32448,28
65.00242,1000
65.01664,57
108.0192,49
122.03631,485
122.06602,23

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
51.9918,6
93.03474,1000
93.07145,25
93.08571,16
137.02357,258

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
34.46536,19
65.03818,19
93.03376,1000
93.31333,8
93.7402,12
137.0257,61

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
63.02213,360
65.03841,1000

Name: ALA-GLY
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXISPYVYMQWFLE-VKHMYHEASA-N
SMILES: CC(C(=O)NCC(=O)[O-])[NH3+]
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
41.99759,117
58.02975,102
67.02667,13
74.02326,127
74.35877,31
82.02999,56
84.04481,13
99.05406,48
101.07002,73
101.86757,12
109.04129,606
109.74783,19
126.78807,14
127.05174,1000
127.09351,17
127.11242,7
127.3287,11
127.50918,19
128.03525,618
128.07563,10
128.09067,16
145.06218,696

Name: ALA-GLY
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXISPYVYMQWFLE-VKHMYHEASA-N
SMILES: CC(C(=O)NCC(=O)[O-])[NH3+]
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
41.99871,1000
42.02404,18
42.0336,88
42.15658,8
42.9483,24
54.03389,100
58.0293,436
58.0601,12
66.0345,86
74.02423,300
74.0564,14
74.37377,18
74.83006,19
74.84509,15
74.88636,28
84.0452,268
84.08007,7
86.02585,86
87.02989,52
109.03833,26
109.37078,13
127.05113,272
127.0935,10
127.14053,8

Name: ALA-GLY
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CXISPYVYMQWFLE-VKHMYHEASA-N
SMILES: CC(C(=O)NCC(=O)[O-])[NH3+]
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
41.99823,1000
42.24964,124

Name: BENZYL ACETIC ACID
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUKGYYKBILRGFE-UHFFFAOYSA-N
SMILES: CC(=O)OCC1=CC=CC=C1
Formula: C9H10O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
37.43225,17
42.63002,59
54.37738,13
55.44553,68
71.14261,28
71.33915,56
77.03834,218
98.65259,91
105.03721,156
106.03094,24
139.76403,45
147.23216,114
149.03871,233
149.06058,1000

Name: BENZYL ACETIC ACID
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUKGYYKBILRGFE-UHFFFAOYSA-N
SMILES: CC(=O)OCC1=CC=CC=C1
Formula: C9H10O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
43.00538,61
46.86819,91
57.7728,53
60.82615,108
67.67978,53
74.97736,138
84.16589,171
97.27586,117
131.46303,33
133.66877,106
140.90063,135
143.5029,141
148.03688,1000
148.06126,85
148.08508,44
149.01577,41
149.04361,497

Name: BENZYL ACETIC ACID
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUKGYYKBILRGFE-UHFFFAOYSA-N
SMILES: CC(=O)OCC1=CC=CC=C1
Formula: C9H10O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.2816,24
41.41456,1000
41.44016,58
41.44477,44
43.00261,852
43.02837,37
44.62708,111
45.26209,172
53.88074,70
57.44823,75
69.57975,93
77.46854,52
86.1598,142
125.05238,115
130.96625,162
138.57865,437
148.10981,88

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
76.06367,13
107.05076,1000
107.10489,21
151.04125,36

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
55.01943,5
79.05283,6
95.05095,10
103.30117,6
106.04215,38
107.05108,1000
107.09031,25
107.23044,10
107.41726,9

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
53.03904,100
53.32618,17
64.03123,271
106.04125,1000
106.08136,15
106.14222,61
107.05063,659
107.08602,12
107.22993,16

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
48.05087,6
51.02316,70
65.03839,24
89.08857,7
107.0133,60
107.05015,1000
107.25818,14
107.47425,11
107.51884,8
107.54287,14
107.57381,7
107.88624,7
125.44122,8
132.12589,18
151.04261,64

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.00232,120
51.02371,161
58.04872,41
65.03911,480
65.06592,7
65.2906,11
75.95255,16
76.06278,21
79.01873,71
106.04134,67
107.05003,1000

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.00271,484
65.00241,578
65.03866,1000

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.99831,66
111.02009,1000
111.07476,13
111.12228,5
111.15882,11
111.23588,6
111.2762,7
111.48527,6
111.62187,12
111.63946,12
111.6687,9
123.0396,10

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
40.01862,5
41.99865,535
42.03089,8
42.35331,9
67.03038,208
67.07213,8
110.4281,41
111.01868,1000
111.06017,12
111.18823,13
111.46683,16
111.79346,11

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
40.01948,163
40.0362,10
41.00261,270
41.01391,479
41.9975,1000
42.01849,25
42.03306,23
50.00183,424

Name: TIGLYL GLYCINE
Precursor_mz: 156.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
55.05433,131
56.015,74
74.02432,216
86.7934,18
94.06329,40
96.04519,80
110.05966,159
112.0432,45
112.07593,529
112.10923,18
112.12824,5
112.25344,10
156.0655,1000

Name: TIGLYL GLYCINE
Precursor_mz: 156.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
74.02304,580
74.06118,51
82.06585,208
96.04453,745
110.0614,608
112.07382,1000
112.12379,45
156.06387,225

Name: TIGLYL GLYCINE
Precursor_mz: 156.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
41.99648,1000

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
58.02987,186
130.06482,7
145.05184,10
146.06019,10
157.05082,11
158.0612,321
158.10981,6
158.21312,8
217.09855,1000

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
41.99897,141
58.02982,1000
58.05833,37
58.0762,36
58.3361,7
116.04857,15
130.06687,43
130.37997,7
130.54102,17
131.03864,144
132.0476,32
144.40376,7
146.06013,207
157.05255,13
157.29226,21
158.06142,844
158.10826,14
158.62942,6
158.70056,6
174.28889,29
217.09815,182

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.9978,692
42.02207,20
58.02988,1000
58.05909,18
58.13252,10
58.15646,23
58.26774,16
103.05613,83
107.03596,27
116.04817,95
131.03596,194
143.5322,10
144.04585,107
157.05352,96
157.32753,25

Name: HOMOVANILLIC ACID SULFATE
Precursor_mz: 261.0074477
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IACOAKYXFIWAQN-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O
Formula: C9H10O7S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
79.95736,51
80.96529,20
95.95189,21
122.03666,66
137.06097,111
166.02748,6
179.03634,15
181.05075,794
217.01813,140
261.00737,1000

Name: HOMOVANILLIC ACID SULFATE
Precursor_mz: 261.0074477
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IACOAKYXFIWAQN-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O
Formula: C9H10O7S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
77.04021,18
79.95701,150
80.96555,38
95.95173,36
105.03539,20
107.05002,17
122.03731,561
122.07847,9
122.09671,7
137.06091,877
137.10566,20
166.02776,38
181.0511,1000
201.99503,21
217.01842,57
261.00834,60

Name: HOMOVANILLIC ACID SULFATE
Precursor_mz: 261.0074477
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IACOAKYXFIWAQN-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O
Formula: C9H10O7S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
31.01804,12
41.00287,10
77.03928,302
79.05599,8
79.95724,416
79.99169,6
80.07108,6
80.18694,7
80.9647,7
85.02709,24
91.05385,7
93.03459,35
94.04283,165
95.95211,51
96.95964,24
105.03368,132
107.0499,97
108.0232,19
120.01855,9
121.02876,83
122.0372,1000
122.07899,17
123.04359,16
136.01359,7
136.05121,42
137.06095,621
137.10488,7

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 263.103731
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
42.00044,6
109.0404,8
127.05116,62
128.03404,14
145.06204,1000
245.08955,11
263.10451,142

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 263.103731
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
41.99753,22
67.03007,5
74.0249,21
84.04472,8
91.05473,17
101.0721,14
109.04079,90
127.0517,323
127.09396,11
128.03489,78
145.06173,1000
145.10762,39

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 263.103731
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
41.9983,1000
42.03304,17
42.15422,10
58.02955,131
58.11133,5
67.02955,34
70.02997,9
74.02468,152
74.1701,7
82.02786,55
83.06034,33
84.04555,201
85.04189,13
86.02375,99
86.04157,7
91.05505,15
101.07328,41
102.05414,34
109.04046,170
109.06871,8
109.22907,7
109.28108,15
109.58693,5
117.03523,60
127.05064,363
127.0935,6
128.03385,176
128.07796,9
128.17328,5
145.06044,14
145.29472,7
231.97685,18
254.66268,8

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
92.04975,10
108.04548,191
108.08452,7
120.04551,12
138.05618,1000
182.04571,376

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
43.01844,13
69.03394,11
83.0507,6
92.05097,63
94.03062,7
108.0455,1000
110.06074,9
120.04595,57
122.02401,5
123.03303,26
136.03876,8
138.05611,404
138.10071,18
182.04757,10

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
39.02339,65
40.01844,80
41.00326,159
41.03889,33
43.01848,36
43.46114,34
49.00845,86
50.00218,7
51.02342,142
51.03676,12
52.01773,32
63.02249,33
65.00349,237
65.03684,15
65.20948,7
65.9979,18
66.0349,49
79.01914,870
79.05246,21
79.33648,6
80.04949,57
80.59211,7
82.02749,5
92.0506,203
92.34855,5
93.02212,46
94.0282,42
105.02053,53
106.02942,292
106.06791,5
106.26725,10
107.03673,79
107.9979,30
108.04576,1000
108.09919,14
108.40245,10
108.63104,6
120.04724,150
120.28446,5
122.0252,68
136.03803,17
138.05913,17

Name: P-CRESOL SULFATE
Precursor_mz: 187.0070537
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WGNAKZGUSRVWRH-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)OS(=O)(=O)O
Formula: C7H8O4S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
79.95711,36
107.05029,29
187.00552,1000

Name: P-CRESOL SULFATE
Precursor_mz: 187.0070537
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WGNAKZGUSRVWRH-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)OS(=O)(=O)O
Formula: C7H8O4S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
72.42282,6
79.95665,1000
79.99044,27
80.01335,7
106.0378,6
107.04931,268
109.21991,7
123.04492,17
187.00615,625

Name: P-CRESOL SULFATE
Precursor_mz: 187.0070537
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WGNAKZGUSRVWRH-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)OS(=O)(=O)O
Formula: C7H8O4S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
77.0383,33
79.05181,6
79.95636,1000
79.99026,31
80.01195,14
105.03287,17
106.03984,7
107.04896,89
122.03424,9
187.0036,7

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
131.03507,33
144.04511,304
144.09089,5
144.40391,10
145.07296,6
146.06092,1000
146.1082,22
146.63011,5
146.64275,9
146.71086,7
146.80698,6
190.05203,130

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
116.04932,47
117.03516,8
131.03497,25
144.04606,1000
144.09088,22
144.10768,9
144.24668,9
144.34125,10
144.38462,13
144.42479,9
144.54716,6
144.82705,14
145.28649,10
146.06131,242
190.04981,24

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
98.30738,17
114.0348,44
116.04933,135
116.14602,13
116.43461,8
131.03441,70
131.05781,7
144.04629,1000
144.09146,21
144.14508,8
144.47436,9
145.08114,9

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
110.03738,14
138.03061,29
180.02824,52
195.05274,1000

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
41.01524,21
41.99851,38
53.01535,5
68.00113,9
83.02588,105
83.0421,7
110.03677,405
110.09222,9
111.01916,22
123.00983,52
137.02521,155
138.0324,355
138.07679,6
138.17957,9
140.04856,10
180.02976,790
180.0996,16
180.29597,6
195.05322,1000

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.01548,55
41.99876,1000
42.02253,20
54.0014,9
55.03081,127
68.00191,187
68.45757,11
69.00993,23
80.00111,31
81.0333,46
81.44679,17
83.25393,18
83.26336,6
94.00622,72
95.02758,25
110.03661,143
137.02326,118
138.03214,16
180.02526,36
180.10944,9

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.996,131
52.01624,12
56.01065,10
77.03484,31
82.02475,69
103.04934,454
103.08775,11
103.10378,8
103.12495,5
117.06439,94
130.05932,380
130.10201,8
130.55357,6
131.04666,18
131.06319,11
132.07436,188
160.06808,1000
160.11556,34
160.31394,6
204.05564,178

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
41.99683,73
52.01654,527
52.04416,13
52.0545,9
56.00958,24
77.03445,211
77.05901,10
77.22885,7
82.02522,153
103.04949,1000
103.08848,22
103.28028,8
103.35463,5
103.37921,5
103.40748,6
103.71881,6
117.06323,90
128.04211,52
130.05879,573
130.10361,12
131.04234,22
133.05841,16
142.05688,26
160.0705,125

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.99486,89
52.01547,383
53.15423,11
54.03076,78
77.03556,1000
77.08248,10
77.2166,20
77.47121,17
82.02383,154
82.11384,26
103.05,397
103.07907,21
117.06391,79

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 283.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
36.5847,6
43.01786,7
44.99777,63
48.82307,6
57.03381,21
59.01354,168
67.02098,8
71.01343,46
72.01392,7
72.99348,20
73.02909,18
75.00887,176
85.02995,196
85.06462,6
87.00934,89
89.02429,54
95.01361,56
99.00934,122
103.00415,117
105.03512,9
107.05125,208
107.08918,5
111.00897,29
113.02485,1000
113.06532,37
115.00348,38
117.02024,191
117.0606,5
127.00358,6
129.01884,53
139.0051,11
147.03134,13
157.01548,53
175.02641,216
175.09606,7
265.07374,45
283.08468,527

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 283.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
41.00438,7
43.01835,16
44.99827,171
51.02349,19
55.01868,42
57.03441,103
59.0138,453
59.04275,10
67.0179,12
68.99737,9
69.03526,15
71.01396,144
71.03755,5
72.99398,23
73.02868,15
75.00906,189
83.01442,18
84.02149,12
85.03016,436
85.06494,9
87.00986,108
87.18047,5
89.02445,157
95.01414,170
99.00921,224
101.02277,10
103.00376,23
105.03544,8
107.05083,1000
107.0901,36
107.11568,7
113.02545,206
113.06589,7
114.02862,5
115.00369,41
117.01918,141
129.01858,65
139.00591,16
149.06065,6
163.01504,5
175.02347,9
207.06943,7

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 283.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
41.00309,50
43.01885,85
44.99798,55
45.03316,6
51.02455,13
55.01863,26
56.99758,35
57.03495,27
59.01404,354
67.01826,11
68.99704,6
71.01441,162
72.99496,8
73.02879,11
75.00899,51
77.03857,16
79.05469,8
84.02184,10
85.03214,23
87.00949,67
89.02478,24
91.05558,7
99.0087,34
105.03486,11
106.04245,28
107.05078,1000
107.08966,38
107.129,5
108.05148,8
111.00632,5
115.00324,9

Name: ASPARTIC ACID
Precursor_mz: 132.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
35.01307,18
41.29508,24
42.03499,32
45.8409,9
64.91811,23
71.01259,120
72.00973,47
88.04039,1000
88.07779,22
88.29356,12
88.41116,9
88.50247,21
88.51577,10
89.04956,9
115.00244,112
132.03133,246

Name: ASPARTIC ACID
Precursor_mz: 132.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
58.04104,14
71.01337,446
88.03918,1000
88.05858,70

Name: ASPARTIC ACID
Precursor_mz: 132.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
41.33314,413
71.01372,950
109.026,1000

Name: 5-HYDROXYMETHYLURACIL
Precursor_mz: 141.0305661
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDBGXEHEIRGOBU-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)CO
Formula: C5H6N2O3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.99786,1000
42.02183,14
42.02994,9
42.2061,7
58.76227,24
68.48524,40
80.01552,79
80.33227,68
85.31842,50
95.02332,88
98.02411,119
108.20679,14
123.01952,849
140.60315,23
141.03032,818

Name: 5-HYDROXYMETHYLURACIL
Precursor_mz: 141.0305661
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDBGXEHEIRGOBU-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)CO
Formula: C5H6N2O3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
40.01892,121
41.99755,1000
42.03271,13
50.00333,65
74.9861,51
75.34432,78
80.01306,473
123.02202,376
132.19381,12

Name: 5-HYDROXYMETHYLURACIL
Precursor_mz: 141.0305661
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JDBGXEHEIRGOBU-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)CO
Formula: C5H6N2O3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99741,1000
42.0237,44
42.69311,68
96.01079,83
141.03297,375

Name: PHOSPHO(ENOL)PYRUVIC ACID
Precursor_mz: 166.9750985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES: C=C(C(=O)O)OP(=O)(O)O
Formula: C3H5O6P
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
53.30823,5
60.99223,9
78.95892,1000
78.99228,14
79.00723,6
122.96882,16
148.97696,6
166.89483,5

Name: PHOSPHO(ENOL)PYRUVIC ACID
Precursor_mz: 166.9750985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES: C=C(C(=O)O)OP(=O)(O)O
Formula: C3H5O6P
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
60.99252,9
78.95875,1000
78.99342,14
120.94021,9
139.0017,10

Name: PHOSPHO(ENOL)PYRUVIC ACID
Precursor_mz: 166.9750985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES: C=C(C(=O)O)OP(=O)(O)O
Formula: C3H5O6P
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
33.90262,10
41.00406,99
47.8525,11
50.7741,7
55.31618,6
62.96392,94
62.98032,9
68.99854,44
78.95866,1000
78.98685,17
79.00822,10
79.13556,19
97.48196,20
102.37334,10
105.29143,16
117.75834,13

Name: GUANOSINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 604.069877
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-YZUZGJIFSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 46
35.52861,48
42.18086,53
59.35884,71
66.56382,18
67.16919,75
70.82365,123
70.99222,94
72.26114,65
85.23656,84
89.71979,158
92.34072,39
94.00342,49
111.00268,340
113.02328,153
124.66455,61
128.82737,131
136.78942,60
136.99989,201
149.15783,86
160.63491,44
162.94785,100
168.99866,68
171.81636,22
177.79205,35
182.98731,63
238.43722,52
245.91787,453
285.47844,46
289.18327,30
309.7249,40
341.93729,193
352.33559,45
357.93462,89
379.94945,658
383.57869,21
390.8332,65
391.3341,31
413.47354,87
431.28676,64
433.73702,109
454.31638,146
469.94956,1000
510.45718,83
550.64494,93
603.76141,105
604.06038,356

Name: GUANOSINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 604.069877
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-YZUZGJIFSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 49
36.91586,409
36.93013,35
46.17276,60
54.08729,109
57.39838,17
57.73089,52
59.6505,154
91.00051,328
91.03824,15
105.64507,59
111.00466,162
114.29644,32
115.29003,15
118.65793,20
128.6265,13
132.47757,39
135.11523,52
156.08734,39
156.96188,37
183.4201,66
187.61559,39
189.70103,193
225.81384,11
237.87942,50
245.91622,339
246.00426,15
249.44569,71
250.54655,203
250.57431,28
258.66334,127
258.71277,22
268.54997,40
300.25205,132
302.58536,87
312.69854,13
327.26336,35
357.93172,1000
372.64936,88
393.70174,22
394.12268,121
397.91563,64
421.8619,48
441.47995,15
461.42438,46
534.98504,73
543.1372,27
582.26631,58
590.49264,32
592.4313,33

Name: GUANOSINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 604.069877
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-YZUZGJIFSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 54
31.28802,108
40.82747,55
47.17732,126
49.51102,293
54.8976,97
57.71215,35
58.14066,47
59.43305,38
64.90136,35
72.55964,17
78.96264,297
78.98112,32
90.04286,13
90.99803,515
92.99355,125
114.18807,17
120.7302,20
128.48858,67
134.08207,169
141.53689,75
153.29494,54
155.1422,94
226.01336,58
227.92465,265
232.55992,31
245.91979,1000
245.99884,15
252.99076,27
261.10558,329
268.58249,83
304.25944,338
312.17636,47
319.44579,109
331.78119,78
338.70733,57
339.94048,181
341.92984,402
345.35083,23
357.92587,406
358.01398,12
393.08316,27
405.25045,210
411.11671,316
418.82319,95
429.92711,256
469.93715,264
473.25015,68
517.54082,62
539.92712,73
551.29758,64
566.46473,43
574.37652,41
583.96039,114
589.1875,83

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 390.1704307
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
128.03618,46
143.04646,80
145.06182,9
146.04758,8
153.06675,7
166.10111,5
179.04709,22
185.05814,7
197.05802,17
210.08927,29
228.09831,7
254.07946,116
261.13319,11
272.08928,163
372.1592,73
390.17137,1000

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 390.1704307
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 62
41.99854,33
58.03022,15
74.02507,111
82.02942,15
84.04601,8
85.04122,7
86.0261,48
86.06054,14
87.05774,16
88.02312,13
96.04753,11
97.04081,10
99.05678,94
100.05951,13
101.0735,26
109.04108,6
109.078,21
110.02428,5
110.06378,6
117.07498,43
124.04117,14
125.03662,43
126.04488,10
127.0524,47
128.03619,542
128.07835,7
135.05591,22
137.07288,6
141.0683,23
143.04738,1000
143.09173,15
143.11032,7
145.06208,42
146.04707,91
153.06755,113
166.09988,28
167.04537,13
167.08382,55
170.03387,32
171.04158,27
179.04725,287
181.06493,30
184.10927,20
185.05782,45
192.07886,44
193.06445,8
196.02373,9
197.06038,51
198.08386,11
204.10834,15
210.08974,339
228.09917,26
236.07022,17
254.07974,262
255.06064,6
259.04319,8
261.12821,50
272.08938,252
273.09595,13
316.19906,14
372.16183,47
390.17108,174

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 390.1704307
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 112
40.01952,292
40.04305,7
41.99809,157
42.02209,5
42.25447,11
43.30022,7
44.04952,25
46.99582,15
52.01954,25
52.4456,12
54.27251,19
56.04918,27
57.32499,12
58.02988,813
58.05873,13
61.11964,10
65.27486,8
66.03481,93
67.03131,11
67.1957,41
68.0499,17
71.01428,42
72.01053,29
72.30214,11
73.62976,9
74.02506,220
77.12982,9
78.04216,40
81.04272,7
82.03121,148
82.06593,49
84.01141,24
84.04374,30
84.32267,8
85.04152,64
86.02572,277
86.05951,29
87.05587,104
88.04183,41
94.06538,16
97.04028,8
98.94771,12
99.05692,1000
99.54568,5
100.01398,8
100.04114,50
100.10089,9
100.11828,7
101.07111,69
102.05612,112
102.81391,8
106.06426,29
109.04124,154
109.07718,47
110.02319,15
110.06236,49
111.05491,22
112.04181,82
113.07083,17
114.05535,27
117.07514,696
117.31805,8
117.83694,7
118.55603,7
123.01797,42
123.05633,107
124.0426,26
124.07577,10
126.04526,131
126.05688,63
127.05318,196
128.03661,681
128.07986,12
128.10163,6
128.24082,6
128.29203,8
128.49679,15
135.05645,228
137.07143,84
139.04997,21
139.08835,51
141.06717,54
143.04693,570
143.19167,9
143.35808,9
143.37736,7
143.46695,5
143.48294,12
143.55789,5
146.04744,38
149.07468,25
151.05005,9
153.06535,64
163.05469,12
165.07013,21
165.65231,5
166.03687,23
167.04622,29
167.08313,144
168.91264,7
170.0292,6
179.04767,23
180.08021,22
181.06321,45
193.06049,17
199.06856,28
202.20019,41
210.08737,27
226.01075,17
262.19394,11
302.06101,11
336.33523,28

Name: 3-HYDROXYKYNURENINE
Precursor_mz: 223.0724309
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCKPUUFAIGNJHC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
Formula: C10H12N2O4
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 43
31.56196,76
43.50331,30
46.10864,10
54.17234,22
62.52354,20
67.33625,45
67.34681,10
68.16357,16
72.90612,19
83.19272,14
93.61572,7
107.03865,28
114.1541,60
116.94898,93
120.16303,102
121.65757,6
125.49959,19
134.06075,341
134.08713,21
139.01058,57
144.04447,58
144.60814,6
147.03221,290
147.3545,14
157.75956,21
162.05523,1000
162.12296,28
162.54342,12
163.04028,32
180.66673,14
182.92167,623
182.94895,28
182.97305,21
188.03254,42
194.5747,19
200.13176,10
205.05781,43
206.04586,558
206.09576,10
218.73618,19
219.59529,10
222.91083,88
222.94,115

Name: 3-HYDROXYKYNURENINE
Precursor_mz: 223.0724309
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCKPUUFAIGNJHC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
Formula: C10H12N2O4
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 42
38.56087,57
39.51426,53
41.0027,58
47.72506,46
57.12182,38
63.00539,20
72.00735,291
72.03037,11
72.04217,11
73.11995,20
78.04747,12
83.24662,8
89.4274,54
116.94905,543
117.00799,5
118.04477,24
120.04482,198
134.06155,402
135.26437,16
138.93083,196
144.04074,152
147.03291,1000
147.08028,10
147.28267,39
149.20381,33
154.06546,119
156.94347,139
160.04019,686
160.07707,20
160.10134,6
161.06058,72
162.05676,447
162.09717,16
162.21527,11
179.5334,87
182.92043,672
185.9414,25
188.03105,93
196.92136,85
207.16842,26
210.06642,32
214.46506,67

Name: 3-HYDROXYKYNURENINE
Precursor_mz: 223.0724309
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCKPUUFAIGNJHC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
Formula: C10H12N2O4
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
31.54294,75
39.48135,309
41.86623,36
42.79335,31
61.80566,47
62.50705,79
63.06518,62
72.00959,105
72.95942,227
75.3401,448
75.3756,18
84.31553,91
88.34256,73
88.99839,145
90.0358,147
93.03506,447
95.1249,52
105.75523,88
108.04432,569
111.32366,96
112.93959,469
112.9947,17
116.95024,1000
118.02636,233
120.04315,150
121.05819,28
128.4877,64
128.6732,140
138.93168,470
138.97605,25
142.1531,79
144.02326,103
147.03202,152
154.23373,84
160.03618,310
162.05466,417
162.09198,30
163.52436,63
182.25398,331
187.5991,87
192.24968,138
207.85921,315
212.87492,63
221.308,172

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 173.0720369
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
41.9972,154
81.40486,10
116.05171,19
128.04927,48
129.0558,13
130.06567,487
130.10849,9
130.12447,6
130.8219,8
143.06182,11
173.07198,1000

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 173.0720369
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
41.83907,58
44.01395,106
44.0275,7
44.10345,6
69.53752,8
128.05015,128
129.02264,22
130.06589,1000
130.15873,5
130.39773,5
130.46918,13
130.5558,5
131.43961,12
143.0618,41
173.06997,247

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 173.0720369
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
41.99767,1000
42.00966,106
42.08218,44
42.12728,69
42.99792,840
44.01125,143

Name: PTERIN
Precursor_mz: 162.0421338
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
33.20417,14
85.08135,14
108.64893,7
109.27376,15
119.03655,318
119.28716,11
120.01812,131
120.03993,6
121.22712,11
129.56518,6
144.99364,14
154.96925,11
162.04312,1000

Name: PTERIN
Precursor_mz: 162.0421338
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
41.44178,27
41.99755,116
67.02953,102
88.53211,20
92.02638,355
118.48757,10
119.03587,1000
119.07952,26
119.08985,12
120.0237,278
143.04991,10
144.03176,87
153.40675,25
162.03866,148

Name: PTERIN
Precursor_mz: 162.0421338
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.01415,212
59.81992,1000
59.84363,57
67.03033,905
67.05388,33
73.02114,88
74.73404,200
80.00274,156
85.99492,46
93.82817,60
100.78923,115
104.8969,346
109.8586,33
131.81908,103
138.96016,130
139.85473,61
146.43255,70
153.92457,56

Name: 2-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
67.08291,5
73.56421,8
92.05031,1000
92.08695,10
92.35229,11
106.46089,7
130.78409,15
136.0429,49

Name: 2-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
46.87599,9
48.10854,7
77.11995,15
92.04986,1000
92.08544,16
92.10166,9
92.4024,8
92.45921,7
92.6028,8
92.88448,11
93.07178,5
93.47135,5
113.59084,19

Name: 2-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
30.05408,226
30.987,300
66.68535,418
92.0486,414
103.28229,637
115.69103,223
120.08956,1000

Name: DIACETYL
Precursor_mz: 85.02950343
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)C
Formula: C4H6O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
36.94314,21
41.03908,83
43.01712,354
44.04162,41
55.0193,255
59.91617,43
61.25795,12
68.95699,182
73.9189,142
84.95062,1000
85.0313,526

Name: DIACETYL
Precursor_mz: 85.02950343
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)C
Formula: C4H6O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
38.1987,19
68.95532,201
84.95075,1000
84.98743,15

Name: DIACETYL
Precursor_mz: 85.02950343
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)C
Formula: C4H6O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.05637,71
44.17088,65
44.95975,117
52.03683,1000
61.54936,284
77.54513,326
79.13242,488

Name: PHENYLACETIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
31.30239,49
33.17534,9
38.70474,16
43.57338,29
56.9926,6
77.08233,18
79.4202,6
84.96383,17
90.96675,248
105.02726,149
105.07274,6
106.03671,51
107.04548,282
117.02945,108
133.06592,35
134.03331,295
134.66538,7
134.9101,17
135.03978,1000

Name: PHENYLACETIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
63.9739,118
76.03315,70
77.03396,112
77.4489,29
91.04963,276
93.89104,17
103.33788,73
106.03591,530
106.09117,10
106.23359,29
116.98523,24
117.03032,24
130.93732,34
133.02707,14
134.0316,656
134.84368,26
135.03929,1000

Name: PHENYLACETIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
37.13501,1000
37.14664,129
49.13607,255
50.21913,277
56.92951,499
57.28095,377
63.00477,884
71.78474,483
72.12968,138
76.96637,728

Name: NICOTINAMIDE
Precursor_mz: 121.0407368
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
41.99753,1000
42.02244,11
70.42545,180
70.45515,28
77.0377,97
78.03592,55
95.79289,129
117.97698,12
121.03039,583

Name: NICOTINAMIDE
Precursor_mz: 121.0407368
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
41.06068,21
41.99769,1000
42.01048,83
42.02164,38
44.0068,40
48.74137,113
54.74097,57
63.68039,15
69.42806,24
73.90677,12
77.04403,299
77.34913,46
78.49357,46
92.02593,178
93.03397,208
109.69834,62
120.0169,163
121.0283,533

Name: NICOTINAMIDE
Precursor_mz: 121.0407368
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
32.73883,40
41.00188,1000
55.92518,91
67.01791,110
92.02568,196

Name: FRUCTOSE 1,6-BIPHOSPHATE
Precursor_mz: 338.9887731
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RNBGYGVWRKECFJ-VRPWFDPXSA-N
SMILES: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
Formula: C6H14O12P2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
34.99806,60
38.67315,62
45.2071,16
52.85165,18
64.32566,93
75.81339,25
82.28524,48
89.76887,83
96.96798,348
97.02954,15
99.31307,20
104.64404,88
113.95691,288
131.16922,48
155.76591,68
164.98122,143
171.31331,44
210.59961,65
213.96111,10
222.99775,377
232.10384,27
241.00904,89
249.65953,322
249.69166,48
292.91817,39
317.68359,76
318.17315,52
336.79555,38
338.98769,1000

Name: FRUCTOSE 1,6-BIPHOSPHATE
Precursor_mz: 338.9887731
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RNBGYGVWRKECFJ-VRPWFDPXSA-N
SMILES: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
Formula: C6H14O12P2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
51.62909,202
78.06286,41
79.09213,21
96.96874,1000
97.00393,13
104.38468,150
113.22042,26
148.61893,48
161.67672,128
176.59309,86
178.92053,240
184.62198,62
185.12762,104
222.9969,126
237.64856,97
241.02034,240
242.97044,255
243.15575,63
246.05837,38
265.63408,210
330.38321,149
338.88322,44

Name: FRUCTOSE 1,6-BIPHOSPHATE
Precursor_mz: 338.9887731
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RNBGYGVWRKECFJ-VRPWFDPXSA-N
SMILES: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
Formula: C6H14O12P2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
38.83364,51
59.14041,29
59.17027,74
61.56364,50
63.01717,176
69.74536,69
71.44437,56
77.44102,48
78.95706,664
78.97472,75
89.98654,47
96.96816,1000
111.00593,543
112.79616,187
114.30667,62
133.06308,662
154.22242,158
181.52632,365
181.54112,124
191.44633,81
197.05546,37
197.6267,20
213.17465,98
223.95368,129
239.95799,92
280.49013,184
313.03628,172

Name: URACIL
Precursor_mz: 111.0200014
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES: C1=CNC(=O)NC1=O
Formula: C4H4N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
41.99815,1000
42.03484,10
53.93441,19
110.95863,169
111.02063,606

Name: URACIL
Precursor_mz: 111.0200014
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES: C1=CNC(=O)NC1=O
Formula: C4H4N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
41.99796,1000
42.02182,14
43.07134,51
64.77233,33
67.02934,233
68.01415,222
95.9333,75

Name: URACIL
Precursor_mz: 111.0200014
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES: C1=CNC(=O)NC1=O
Formula: C4H4N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
41.99718,1000
95.93367,278

Name: IS_GLUCOSE-1,2,3,4,5,6,6-D7
Precursor_mz: 186.100024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 56
42.00693,11
46.00313,10
57.03445,11
58.00551,11
58.03674,9
59.01301,14
59.02278,9
60.02008,363
60.0303,130
61.02661,1000
61.0362,550
61.06825,18
61.07774,7
62.03271,277
62.04267,151
62.06144,8
72.0209,51
72.03076,41
73.02591,264
73.03811,81
74.03279,95
79.03615,7
88.01445,6
89.05737,7
90.03044,6
91.03717,138
91.04963,71
92.04329,230
92.05488,123
93.04961,155
93.06115,72
94.05572,27
94.075,6
97.02725,6
97.0371,7
98.0324,25
101.02493,5
101.03479,8
101.06621,10
103.03465,6
103.05001,6
104.04118,24
104.05764,12
105.04906,44
105.07045,13
106.05723,10
116.04519,17
116.06611,6
117.05029,62
118.05501,42
118.07198,13
124.06666,273
124.08019,125
125.08939,5
186.04588,10
186.09617,10

Name: IS_GLUCOSE-1,2,3,4,5,6,6-D7
Precursor_mz: 186.100024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
44.02478,27
44.03521,8
44.99984,5
45.00617,7
45.03075,30
45.03939,15
46.00276,9
46.0143,5
54.04054,10
57.03194,14
58.03736,19
58.04854,6
59.01398,6
60.02038,209
60.03015,124
60.04662,6
61.02626,1000
61.03644,416
61.07547,7
61.99785,6
62.00635,10
62.03258,204
62.04293,86
64.04689,6
72.01985,74
72.03113,30
73.02688,112
73.0376,46
74.03303,48
74.04382,16
83.0119,6
88.04747,7
89.05465,25
89.06558,13
90.06159,19
92.04355,12
93.04717,10
93.06314,6
97.02642,6
98.03264,23
98.04908,6
105.04954,10
117.06796,9
124.07068,15

Name: IS_GLUCOSE-1,2,3,4,5,6,6-D7
Precursor_mz: 186.100024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
33.31767,9
34.24039,15
34.24636,26
42.0095,107
42.01807,60
42.03097,11
42.52582,6
44.02643,46
44.03241,56
44.27766,8
45.03114,143
45.05497,7
46.0044,53
46.03794,61
46.0525,9
53.51235,6
57.02911,56
57.05496,16
58.01715,97
58.03612,7
60.02045,245
60.0308,172
60.05553,58
60.06231,62
61.0259,1000
61.037,338
61.07674,5
61.08761,6
61.10662,6
61.11623,12
61.2099,6
61.3074,7
62.03203,170
62.04196,80
62.11314,9
62.23371,8
68.02107,19
72.74653,32
73.02734,86
73.03701,59
73.08739,6
73.45924,8
74.03935,5
75.57136,24
96.90735,7
122.27969,8
131.54486,5
179.38592,22

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 168.046624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
30.95557,315
34.67678,93
43.0623,181
43.25179,103
58.31137,224
64.33049,84
73.03985,387
75.67683,415
99.58687,33
106.48576,107
118.87211,33
124.03796,358
124.07315,243
125.04665,219
131.35575,65
149.40472,603
167.97524,1000

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 168.046624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
30.56636,179
46.82639,28
53.04371,28
58.00456,1000
58.02248,218
58.04105,52
83.07141,125
88.23172,40
96.96008,748
97.00971,37
120.96133,42
121.94067,313

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 168.046624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
30.81853,305
51.99093,882
70.10295,823
77.04335,243
109.19232,171
109.63216,86
118.30445,120
125.38108,137
128.01761,1000
128.04504,325
163.98985,565

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 151.062624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
50.01484,1000
50.02362,533
100.04093,41
100.05269,26
151.06259,75

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 151.062624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
50.0148,1000
50.02363,506
100.03875,5

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 151.062624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
50.01482,1000
50.02361,503

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 133.106224
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
87.10185,13
87.11337,13
133.10582,1000

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 133.106224
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
44.99738,421
45.0082,104
45.01731,17
85.08272,334
85.10143,95
87.11355,208
133.1078,1000

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 208.114024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
73.03099,10
74.02478,213
75.03197,245
76.03597,35
76.05221,13
119.0697,24
119.08017,12
119.9037,10
120.07672,194
120.09063,111
120.18681,6
121.08302,155
132.07755,27
132.09981,5
133.08449,23
133.10808,9
135.09676,20
145.09817,5
146.0921,78
146.10658,27
147.09676,17
147.11002,7
164.12428,103
164.13871,64
190.08205,46
190.09638,39
191.08433,13
208.11394,1000

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 208.114024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
72.0096,26
72.01874,22
73.02505,9
74.02577,346
74.03519,290
74.05582,16
74.20462,5
75.03192,1000
75.04205,863
75.07682,17
75.08565,11
75.11563,10
75.20615,7
76.03636,81
76.04968,89
96.07883,35
120.07667,961
120.13083,18
120.30463,17
121.08206,769
121.0954,451
121.14099,9
121.38233,5
121.53935,21
121.5566,15
134.09001,121
134.11207,42
135.11638,5
145.08551,44
145.12748,8
145.60094,20
146.09079,403
146.11194,174
146.12978,18
146.14658,5
147.09858,369
147.27497,26
147.40968,7
161.10156,51
161.11506,30
162.11325,19
164.12408,99
164.14594,30
165.13131,19
165.14483,36
190.07953,17
190.11239,7
208.11012,119

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 208.114024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
56.01298,221
56.02588,44
56.04111,8
72.00715,181
72.03654,11
75.03067,120
120.07543,997
120.08815,747
120.13345,9
120.22881,30
120.72468,9
121.08282,1000
121.09525,613
121.12546,26
121.56235,6
121.98354,17
134.08827,75
135.0968,77
135.12779,17
144.10777,6

Name: IS_N-BENZOYL-D5-GLYCINE
Precursor_mz: 183.082324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-RALIUCGRSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
56.01303,54
56.02826,12
81.06453,100
82.07057,278
82.0825,127
82.12083,8
136.07124,35
136.09599,7
139.09249,1000
139.10522,585
139.15327,19
139.16952,14
139.25566,5
139.54318,7
140.09845,35
140.10993,37
140.7895,6
165.06835,8
183.08278,681

Name: IS_N-BENZOYL-D5-GLYCINE
Precursor_mz: 183.082324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIAFMBKCNZACKA-RALIUCGRSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
81.0647,118
81.0763,68
81.09583,7
81.3161,9
82.07103,1000
82.08227,294
82.10218,39
82.1204,12
82.19827,29
82.23458,17
82.24687,8
82.34458,8
136.07123,310
136.08534,115
136.11178,17
136.13552,11
139.09287,406
139.10836,201
139.13675,17

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 198.032724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
34.9782,16
72.01005,293
72.0193,113
72.05413,6
72.27259,6
103.97257,14
125.01589,93
125.03131,69
137.01625,319
137.03049,178
154.04436,26
154.05664,24
180.02108,12
181.00635,1000
181.02337,510
181.09084,7
181.16365,5
181.26657,11
181.36484,6
182.98307,8
197.80447,5
197.988,24
198.03199,763

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 198.032724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
34.96957,140
34.98128,22
72.00837,1000
72.01784,474
72.03653,32
72.05413,8
72.13498,15
72.17217,15
72.47954,21
118.11927,8
125.01602,437
125.04209,70
137.0202,973
137.09188,9
152.0272,52
181.00746,553
181.06052,10
198.03183,79

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 198.032724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
44.99894,363
45.01313,98
72.00751,1000
72.01672,595
72.04636,16
72.06298,17

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 241.982224
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
69.99259,23
70.00708,12
72.00824,379
72.02034,142
72.14763,9
72.53595,7
78.91867,380
78.92937,122
79.15019,6
168.97846,19
180.96461,199
180.9826,94
195.97362,7
224.95476,930
224.97259,505
225.03128,26
225.06909,6
225.12806,5
225.22141,10
225.28924,7
225.41266,5
225.7069,6
225.95327,16
241.95902,15
241.9851,1000

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 241.982224
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
44.99847,43
45.00859,31
72.00839,375
72.01937,146
72.05432,7
78.91898,1000
78.92885,501
78.97662,12
78.98642,5
79.0449,5
79.11936,5
180.96542,219
180.98268,117
181.02012,7
223.98664,11
224.9138,6
224.95813,329
225.01432,8
241.97953,39

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 241.982224
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
44.997,25
45.00847,10
72.0092,25
72.02354,13
78.91938,1000
78.93043,455
78.97694,12

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 179.087424
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
132.07634,180
132.31631,11
135.09784,1000
135.11248,606
135.17315,5
135.28224,7
135.30647,7
135.38168,7
179.08727,96

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 179.087424
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
133.08039,204
133.09298,113
135.09876,1000
135.12153,224
135.25379,30
135.54625,25
136.81109,240
136.85101,29

Name: IS_D15-OCTANOIC ACID
Precursor_mz: 158.201924
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-PMELWRBQSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
138.17622,6
158.20134,1000

Name: IS_D15-OCTANOIC ACID
Precursor_mz: 158.201924
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWZKQHOCKIZLMA-PMELWRBQSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
134.15269,18
134.18075,7
138.17943,131
158.20159,1000

Name: IS_D19-DECANOIC ACID
Precursor_mz: 190.258324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-KIJKOTCYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
190.25802,1000

Name: IS_D19-DECANOIC ACID
Precursor_mz: 190.258324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-KIJKOTCYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
170.23436,17
170.24995,7
190.25846,1000

Name: IS_D19-DECANOIC ACID
Precursor_mz: 190.258324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GHVNFZFCNZKVNT-KIJKOTCYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
35.57886,19
40.07789,9
40.36696,17
42.00854,160
42.48043,19
42.99856,257
43.02123,21
46.00307,109
46.01658,24
46.04008,40
56.02383,1000
56.03987,170
56.06304,16
56.38764,25
62.03414,125
62.05284,28
78.89094,224
78.90907,116
85.04037,134
90.1099,235
93.30798,26
94.82807,26
105.70542,31
130.37171,35
130.95989,212
165.21152,9
180.31342,42
189.67144,36

Name: IS_TRIDECANOIC ACID
Precursor_mz: 213.186024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(=O)O
Formula: C13H26O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
213.18596,1000

Name: IS_TRIDECANOIC ACID
Precursor_mz: 213.186024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(=O)O
Formula: C13H26O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
195.19141,7
213.1877,1000

Name: IS_D27-TETRADECANOIC ACID
Precursor_mz: 254.371124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
SMILES: CCCCCCCCCCCCCC(=O)O
Formula: C14H28O2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
254.37055,1000

Name: IS_D27-TETRADECANOIC ACID
Precursor_mz: 254.371124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
SMILES: CCCCCCCCCCCCCC(=O)O
Formula: C14H28O2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
234.34359,5
254.37014,1000

Name: IS_D27-TETRADECANOIC ACID
Precursor_mz: 254.371124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
SMILES: CCCCCCCCCCCCCC(=O)O
Formula: C14H28O2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
46.00288,1000

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 169.103124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
72.0101,384
72.01872,239
95.96171,6
96.08796,39
96.11154,7
106.07403,19
107.07844,36
108.08603,269
108.09641,145
108.13088,11
108.14532,6
123.09613,15
147.42621,11
151.32091,13
152.07688,885
152.09182,595
152.14539,8
152.16428,12
152.2741,6
152.39148,10
152.66191,7
153.07547,36
169.10294,1000

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 169.103124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
40.72014,24
42.00606,46
42.20444,6
44.99935,90
45.01545,22
71.79183,6
72.00951,845
72.02261,356
72.04271,33
72.05654,13
96.08833,253
96.10231,135
96.12781,12
96.28538,14
106.07371,37
108.08655,1000
108.09926,606
108.16701,10
108.44204,6
108.49979,7
110.5729,6
152.07624,295
152.10069,65
152.38618,8
169.10971,64

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 169.103124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
50.8421,103
52.02853,235
52.03897,16
82.06992,1000
82.0989,54
106.07711,59

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 184.091724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
58.68882,66
70.22642,7
72.01014,338
72.03061,47
86.93361,21
95.04702,267
95.06041,257
95.09904,7
96.95886,183
96.99263,22
97.06173,194
97.07134,261
110.63146,69
118.45949,62
123.08742,123
123.61299,30
144.90419,19
152.09145,12
166.07029,121
167.06819,519
167.08015,541
167.11603,19
167.16032,49
167.37606,16
167.57844,38
176.45182,49
184.09264,1000

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 184.091724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
72.03651,11
74.02327,82
74.26863,29
74.3945,61
106.8986,45
117.07547,47
123.07585,1000
123.09636,253
123.11892,23
124.42958,9
141.06999,31
144.72043,12
152.05288,17
165.89552,101
165.92253,27

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 184.091724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
31.04262,161
57.03466,1000
57.06031,42
63.20798,119
69.17394,42
78.95548,220
113.89371,192
126.86418,85
159.81579,511
159.84214,85
170.475,898
176.51646,165
179.09755,102
183.18535,43

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
56.06445,19
59.01626,22
59.02249,37
60.99391,30
61.012,7
102.01229,6
102.05646,1000

Name: FRUCTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
55.01862,6
59.01423,1000
59.0229,429
59.07477,9
59.10951,9
71.01404,198
71.02482,101
71.24574,9
75.01972,29
85.02865,18
89.02536,354
89.03559,229
89.06461,12
89.09727,10
89.24167,10
95.01267,28
95.02501,13
101.02623,63
101.03704,40
113.02334,39
113.03813,26
119.0325,32
119.0583,7

Name: FRUCTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
43.01897,102
43.02665,46
44.99732,26
57.03448,13
59.01438,1000
59.0234,505
59.04232,27
59.05443,15
59.06305,8
59.07766,9
59.08644,7
59.12405,6
59.17908,7
71.01356,334
71.02514,286
71.04565,12
85.36812,6
89.0248,55
89.03971,37
95.02831,19
113.0276,7
145.97475,21

Name: FRUCTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
41.006,131
41.01209,170
43.01821,174
43.02838,65
51.02374,37
56.99826,145
59.01472,1000
59.02263,677
59.03278,170
59.07858,13
59.17747,9
59.66098,9
59.77511,13

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 45
43.0185,8
44.99781,65
45.00645,31
59.01376,50
59.02302,24
71.01388,84
71.02363,39
73.02937,121
73.04005,60
81.03454,27
81.04523,13
83.01377,43
83.0246,22
87.00874,18
87.02006,10
89.0243,236
89.03555,119
97.02924,207
97.04137,104
99.04477,16
99.05722,7
101.02444,724
101.03596,328
113.02413,70
113.0365,34
115.03977,93
115.05185,47
119.03475,142
119.04765,70
125.0244,45
125.03854,20
131.03492,21
131.04795,11
133.05116,8
143.03508,302
143.04952,151
149.04491,20
149.05988,11
161.04681,1000
162.04827,8
179.0555,306
179.07104,161
221.06579,64
221.08397,32
263.07848,79

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 58
43.01863,71
43.02667,35
44.99786,172
45.00649,84
53.03944,11
55.01882,13
55.0288,6
57.03547,8
59.01379,366
59.02299,181
69.03438,17
69.04512,8
71.01378,438
71.02354,197
73.02944,602
73.04013,300
79.01884,8
81.03448,87
81.0452,42
83.01353,109
83.02482,54
85.02912,40
85.04085,17
87.00852,52
87.01977,26
87.0444,7
89.02429,596
89.03555,301
95.01328,9
97.02918,459
97.04129,232
99.00803,6
99.04482,15
99.05744,7
101.02437,1000
101.036,521
102.02923,7
113.02422,250
113.0363,112
115.03949,134
115.052,57
119.03461,249
119.0476,124
125.02396,81
125.03669,33
131.03473,44
131.0478,23
143.0346,114
143.04966,50
149.04506,19
149.05977,9
159.02994,7
161.04475,237
161.05894,111
179.05493,45
179.07121,21
221.06578,79
221.08382,37

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 51
41.00308,32
41.01051,16
43.01865,193
43.02663,93
44.99775,128
45.00651,58
51.02393,11
51.03334,6
53.03975,23
53.04883,14
55.01903,172
55.02839,84
56.99821,12
57.00776,6
57.03501,67
57.04429,40
59.0138,1000
59.02297,518
69.03449,65
69.04503,31
71.01373,480
71.02371,220
73.0294,574
73.04009,286
75.00907,7
79.01848,36
79.03013,15
81.03468,28
81.04526,13
83.01364,151
83.02477,79
84.02128,6
85.02938,132
85.04074,68
86.00112,7
87.00833,72
87.0199,36
87.04448,5
89.0242,99
89.03558,43
95.0134,43
95.02566,22
97.02905,166
97.04149,79
99.01001,8
101.02428,182
101.03601,84
113.02418,82
113.03648,38
119.0357,16
125.02383,10

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
59.01395,1000
59.02403,519
59.05447,20
59.06262,14
59.08144,12
71.01357,182
71.02446,102
71.68647,19
89.02468,721
89.03836,371
89.08594,5
89.18919,14
89.22858,18
89.93573,8
101.02477,28
113.02611,106
113.04751,21
119.03703,149
119.07003,5
179.058,42

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
43.01949,28
55.03028,12
55.18897,6
59.01399,1000
59.02406,492
59.17218,5
59.47195,7
71.01417,262
71.02691,81
71.04142,11
71.06112,6
73.04333,25
85.033,106
85.05082,23

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
44.99966,35
55.01965,323
55.04449,27
57.00091,224
57.00823,217
57.03979,8
59.01376,1000
59.02357,459
59.04371,36
59.16416,12
59.3549,12
59.51693,7
71.0149,228
71.03469,57
71.04647,12
73.02885,258
79.9876,12
145.60551,14

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 50
43.01773,7
44.9982,51
45.0069,32
59.01506,31
59.02372,21
71.01442,112
71.02456,58
73.02996,93
73.0407,46
81.03549,28
81.04504,13
83.01259,39
83.02694,20
85.03043,11
85.04163,7
87.01082,10
89.02522,301
89.03633,170
97.03033,232
97.04193,115
99.04539,8
99.05757,6
101.02508,695
101.03669,302
101.0894,7
113.02541,92
113.03976,46
115.04107,118
119.03509,222
119.04816,109
125.02446,31
125.03977,15
131.03502,33
131.04896,19
133.04889,9
143.03707,314
144.04172,8
149.04505,32
149.0624,13
161.0454,1000
161.05945,422
161.12849,13
179.05637,470
179.07149,268
179.14317,5
221.0691,333
263.07695,66
263.10011,31
281.08492,23
281.10669,9

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 76
41.00419,9
43.01887,45
43.02773,33
44.02169,6
44.92752,8
44.99856,243
45.00688,137
50.82315,10
53.04016,19
53.05437,6
55.01909,16
55.03422,5
57.03527,21
59.01458,688
59.0234,358
59.06404,7
69.03424,19
69.04582,9
71.0147,619
71.02386,292
71.04718,22
71.06742,7
73.02985,728
73.04112,318
73.07539,17
73.08669,6
79.01917,13
79.03635,5
81.03493,114
81.04618,53
82.05527,6
83.01504,128
83.02466,75
85.03008,48
85.041,24
87.01046,59
87.02038,43
89.02517,940
89.03616,566
89.08526,16
95.02851,9
97.02983,394
97.04214,206
97.08207,10
98.03115,7
99.00707,22
99.04709,51
101.02516,1000
101.0367,546
101.0899,15
101.13078,5
101.1678,8
101.26951,6
107.03595,9
110.0626,6
113.02474,329
113.03665,135
114.02839,8
115.04026,120
119.03647,626
125.02603,63
129.02481,6
129.03484,8
131.03515,41
131.04776,25
143.03464,135
143.04894,74
149.04547,41
149.05798,28
161.04724,189
178.43378,9
179.05742,69
179.07456,56
221.06651,591
221.08551,315
222.06887,13

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 48
41.00359,36
41.01499,13
43.01909,116
43.02694,52
44.9984,65
45.00696,34
53.05185,5
55.01902,81
55.02817,34
57.00052,7
57.03489,40
57.04418,18
58.00822,13
59.01449,1000
59.02343,426
59.06332,17
60.01836,10
69.03609,29
69.04501,16
71.01455,305
71.02394,137
71.04694,15
73.03118,274
73.06134,12
73.07478,6
79.0183,31
79.03312,15
81.03617,8
83.01492,67
83.02486,38
84.02186,8
85.03008,119
85.0417,56
85.99948,9
87.00897,49
87.02138,17
89.02505,118
89.03653,57
95.01498,35
95.02619,19
97.02974,73
97.04185,35
101.02637,140
113.02535,64
119.03647,18
119.04864,8
125.02517,5
221.06586,6

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
43.01926,10
59.01414,1000
59.02317,457
71.01412,215
71.02384,96
85.02935,20
85.04115,10
89.02463,432
89.03571,202
95.01322,6
101.02447,124
101.03626,53
113.02434,53
113.037,26
119.03505,214
119.04782,103
179.05742,13

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
41.00312,7
43.01896,34
43.02687,17
55.01892,20
55.02908,8
56.99851,6
57.03477,12
59.01416,1000
59.02324,468
71.01419,168
71.02396,81
85.02965,19
85.04095,10
89.02455,34
89.03598,18
95.01424,7
101.02427,10
101.03673,5
113.02473,7
119.03619,5

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
41.00324,69
41.011,36
43.01903,112
43.02675,47
44.99837,22
45.00668,13
55.01884,51
55.02914,17
56.99852,101
57.00801,52
58.00622,21
58.01574,10
59.01406,1000
59.02322,450
71.01391,78
71.02407,38

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
59.01466,25
71.01368,62
71.02372,26
89.02527,211
89.03555,134
89.16809,5
97.03091,14
101.02471,54
101.03721,23
107.03696,20
113.02442,41
113.0427,18
119.03527,172
119.04831,116
131.03386,17
131.05141,8
143.03373,33
143.04977,14
149.04386,13
149.05708,6
161.04558,91
161.06013,38
179.0559,429
179.07134,198
179.1033,25
179.1255,17
179.14123,7
221.0643,11
281.08687,6
341.11018,1000

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
44.9992,10
59.01422,291
59.02379,166
71.01436,284
71.02445,126
71.05821,8
73.03073,37
73.04874,8
83.01187,9
85.033,20
85.05364,6
89.02496,1000
89.03669,489
89.0618,50
89.08497,17
89.17396,7
89.20219,5
90.02846,7
99.98308,6
101.02651,143
101.03818,109
113.02558,166
113.04131,70
115.04062,16
115.05415,15
119.0361,456
119.0501,220
119.09297,15
125.03932,11
131.03565,24
143.03753,27
143.0487,30
149.04496,54
161.04733,78
161.07106,19
179.05669,89
179.07467,64
179.10718,5
180.07587,6
234.49827,14
341.11116,49

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
43.01796,39
43.02863,18
45.00657,5
53.04068,5
55.01969,29
55.02896,19
57.04402,8
59.01434,1000
59.02413,437
59.064,17
59.13741,7
59.28716,6
67.03275,17
71.01592,330
73.03129,45
73.04043,36
75.02265,6
83.02441,8
85.02944,76
85.04043,42
89.02493,173
89.03689,90
89.05819,12
89.20546,6
95.0128,14
101.02599,76
101.03578,45
113.02519,40
113.0385,38
119.03423,10
119.05047,12

Name: MALTOTRIOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 47
44.99725,17
59.0147,8
71.01544,14
71.02949,5
73.02839,15
73.04321,15
77.02509,8
83.01427,18
83.02818,7
87.00759,17
89.02614,18
89.03718,16
97.03263,39
97.05469,9
101.02567,67
101.03832,34
115.04007,22
119.04757,9
125.03553,5
143.03677,126
143.0593,23
161.04584,1000
161.05964,517
161.12904,10
161.46732,8
161.61382,11
162.05089,9
162.06478,8
179.05686,258
179.07151,154
185.04741,7
221.06714,55
221.08264,31
233.08633,7
263.07746,62
263.09712,31
281.08867,134
281.1084,58
293.08951,5
323.10345,6
341.10889,233
383.12194,164
384.13846,7
425.13232,119
443.13988,48
443.17803,16
503.15816,7

Name: MALTOTRIOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 72
45.00615,9
59.01385,26
59.02778,11
71.01475,111
73.03051,90
73.04141,55
81.03521,27
83.01445,80
83.03384,22
85.03112,9
85.04084,19
89.02561,287
89.03776,144
97.02988,174
97.04403,118
101.02536,621
101.03622,325
101.06277,22
101.11562,8
101.2436,8
102.02998,8
107.03564,8
113.02736,63
113.05015,9
113.93127,6
115.04097,62
115.05525,38
115.06917,6
119.03607,209
119.07446,6
119.0925,5
125.02368,67
131.03282,40
131.05564,13
143.03487,255
143.04917,117
149.06006,10
161.0463,1000
161.06212,468
161.12441,7
161.14478,6
161.36002,7
161.83476,5
164.68563,6
179.05679,605
179.07169,304
179.12587,13
179.14589,11
179.28097,8
179.57129,5
180.05779,8
185.0669,10
186.0528,11
219.71732,8
221.06529,446
221.08508,185
263.07924,161
263.09617,84
263.21428,13
263.24247,5
281.088,102
341.10687,130
341.13028,55
383.11987,495
383.22269,8
383.32981,5
383.59521,6
383.76415,6
383.95603,5
387.73018,6
425.12406,23
425.15754,12

Name: MALTOTRIOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 100
41.29775,6
43.01885,218
43.02718,119
43.04224,8
44.99776,233
45.00827,86
51.02701,33
51.03358,52
51.04354,12
53.039,12
56.02371,36
56.04147,11
59.01419,688
59.02329,238
59.04392,28
59.05319,13
59.12373,5
59.13329,13
59.15076,7
69.05212,36
71.01529,530
71.02551,343
71.04751,19
71.06684,6
71.50081,13
73.02983,700
73.04053,409
73.07579,11
73.17992,8
73.27576,9
74.03561,7
74.04458,10
75.00841,50
79.01772,83
79.02883,29
81.03518,170
81.05115,57
81.06657,9
81.44238,11
83.01485,183
83.11339,9
85.03146,166
85.05028,21
87.00736,36
87.02425,25
87.04596,18
89.02491,1000
89.03649,476
89.08407,15
89.10402,9
89.25799,13
89.26785,5
89.30735,6
95.01225,50
97.02994,578
97.04198,306
97.154,6
97.21932,15
97.24626,7
97.25679,17
98.76714,7
99.02633,21
99.04368,14
101.02479,855
101.03682,554
101.06105,40
101.09102,14
101.11562,7
101.18203,6
101.38931,9
102.02737,20
102.0473,10
111.00615,45
113.02653,271
113.04973,59
113.06494,12
113.07972,7
115.03836,66
119.03438,291
119.04794,123
125.02391,43
131.03763,50
131.05116,42
133.06836,12
143.03399,100
143.05433,28
149.047,51
149.07364,9
151.04393,23
151.05659,39
159.02708,26
159.05719,5
161.06441,58
179.07928,58
221.0663,587
221.08543,301
221.44078,5
221.4567,6
221.55497,7
383.13925,16

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 43
97.04387,10
109.02945,39
109.0417,23
121.02731,7
123.04641,17
125.02479,62
125.03598,38
135.04391,8
137.02377,20
137.04605,5
139.03935,11
149.02798,7
150.03101,6
151.03944,18
151.05621,11
161.06222,13
161.07481,11
162.03241,6
165.01965,22
165.03383,16
167.03736,7
175.03882,6
179.03657,59
179.06217,12
187.03721,11
188.04917,8
188.0664,5
202.06279,10
203.07104,48
203.08744,24
205.05076,48
205.06732,28
221.08039,14
227.07221,9
227.08788,7
245.08061,258
245.09789,141
245.18134,6
246.08742,8
247.0586,7
271.05965,13
271.08331,8
289.07448,1000

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 153
53.03938,8
53.04861,8
57.03442,48
81.03406,78
81.05096,19
81.06387,5
83.01304,99
83.02539,33
95.0505,158
95.06298,93
95.08656,5
95.10243,5
97.02999,145
97.04218,89
97.0677,6
99.05592,8
105.04906,10
108.02321,38
108.0468,7
109.03009,1000
109.04358,404
109.09725,16
109.11645,6
110.03492,23
111.0632,6
117.05295,11
120.03441,10
121.02783,103
121.04148,55
122.03764,23
122.05649,9
123.01871,6
123.04631,525
124.01923,7
125.02413,619
125.03671,261
125.09589,7
131.06698,17
133.03173,7
133.04425,5
135.04577,37
135.05961,38
137.02469,242
137.03844,140
137.08595,10
137.57526,6
138.03337,43
138.05734,10
138.76398,5
139.04013,57
139.05469,45
145.02911,48
145.04484,21
146.04028,29
146.06293,6
147.06367,21
148.01607,9
149.02423,218
149.05143,49
149.08119,7
150.02902,23
150.05001,10
151.04084,345
151.0533,206
152.04438,17
156.06105,7
157.07982,7
159.04512,59
159.07515,8
159.09986,5
160.05167,45
160.06864,20
161.02273,18
161.05962,157
161.07679,79
161.27286,10
162.03307,53
162.04865,17
163.04036,66
163.05712,26
164.00929,130
164.02614,63
164.05092,9
165.01959,154
165.03377,83
166.02667,25
167.03368,60
167.05256,48
174.03563,18
175.04111,87
175.07529,71
175.09307,40
177.05683,15
177.07109,17
179.03573,196
179.05065,114
179.08524,8
180.03886,12
185.06391,13
185.08103,12
186.06639,16
186.0897,7
187.04034,137
187.05427,69
187.22906,7
188.01927,6
188.04653,112
188.06328,63
189.04886,8
197.05898,6
199.09878,15
201.05963,23
201.09286,22
201.11087,12
202.0637,106
202.0815,41
203.03793,11
203.07116,588
203.08779,294
203.14456,18
204.07449,23
205.05009,293
205.06774,148
205.26152,6
206.0587,7
206.07329,10
212.04954,26
212.06781,11
217.04656,10
217.08743,26
217.11353,5
219.06336,10
221.08132,297
221.10119,121
222.08286,7
227.07175,126
227.08789,68
228.07629,20
229.0503,30
229.07859,8
230.05714,26
230.07541,19
231.02679,23
231.05253,9
243.06514,10
245.08138,544
245.10088,265
245.18348,7
247.06004,86
253.04777,9
271.0621,60
271.09634,12
289.07671,259

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 165
39.02394,16
39.03191,14
41.00205,76
41.01196,53
53.03989,65
53.04897,42
55.01992,47
55.02834,24
57.03473,239
57.04469,122
57.06294,12
57.07597,7
65.00267,6
67.01672,12
67.03544,11
67.0564,71
68.84513,15
68.99863,7
69.03556,177
69.06375,6
77.04234,16
77.05218,19
79.0326,6
80.02754,66
80.03884,31
81.0351,151
81.04476,81
81.23819,5
82.03735,17
83.01393,215
83.02763,94
83.0615,22
83.0742,6
85.02801,16
91.05255,9
91.06913,7
93.03454,134
93.04585,65
93.08649,6
95.01351,34
95.02847,13
95.04983,174
95.063,80
96.02215,28
96.03328,30
97.02818,342
97.04177,119
99.04695,37
99.05692,34
101.0413,12
101.05228,14
105.04702,43
107.06421,27
108.02292,112
108.03363,108
108.04868,21
109.03158,776
109.09853,12
109.23967,7
109.94171,7
110.03495,5
113.05897,18
113.07502,6
117.03389,68
117.06931,12
120.02145,24
120.04206,9
121.02912,236
121.04264,120
121.08437,9
122.03932,265
122.07932,8
123.04444,1000
123.05822,452
123.11646,15
123.25769,7
123.34499,5
124.04669,14
124.38929,10
125.02452,159
125.03937,81
129.03522,9
129.05085,6
130.04087,17
133.03001,10
133.06603,11
134.0559,11
135.04401,130
135.0608,55
137.02628,218
137.06479,6
138.03225,13
139.03898,31
141.07524,8
141.08653,15
143.07066,6
144.0621,8
145.02985,108
145.04369,91
145.07771,5
145.64748,6
146.03504,44
147.04266,15
147.08203,5
148.01706,28
148.03073,20
149.02273,88
149.0383,45
149.07214,18
149.26757,7
150.03228,120
150.05793,31
151.03794,99
151.05508,68
151.09426,10
155.06296,12
156.05846,17
156.0817,5
157.06896,41
158.03667,25
158.05931,9
158.99655,12
159.04513,95
160.0489,22
160.06533,7
161.0612,67
161.0764,31
162.03021,46
162.05111,22
163.03937,29
164.01029,50
164.02952,32
164.06441,15
165.01926,33
165.04642,9
166.02589,5
172.06594,20
173.06102,84
173.07741,41
174.0495,18
174.06563,8
175.07442,65
175.09368,26
176.04644,8
181.06692,8
181.07961,10
183.04649,8
183.05845,15
184.04948,7
185.08589,26
187.04131,49
187.05774,25
188.04851,23
188.06218,17
197.06007,8
197.08447,6
200.0717,6
201.06262,23
202.07731,9
203.07149,25
203.08656,17
205.04859,8
211.03925,11
221.08916,9
221.10476,12

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
43.01772,21
55.01677,13
59.01436,1000
59.02316,432
59.06415,8
59.19877,9
71.01395,319
71.0241,168
83.01474,17
85.0291,61
85.0436,21
89.02478,565
89.03592,259
89.58337,5
101.02436,80
101.03493,52
113.02483,101
119.03463,38
119.04987,19
149.04722,8
164.04867,12

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
43.01814,62
43.02797,40
54.03548,7
55.01969,34
55.029,22
57.03651,12
59.01419,1000
59.02353,459
59.06313,7
71.01552,296
85.031,40
85.05104,7
89.04135,30
99.00855,18
101.02522,19
178.99737,19
179.02811,5

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
41.00279,180
41.01465,64
41.19903,7
43.01977,226
43.02831,172
43.04616,8
44.99769,111
45.00972,31
56.99787,63
57.00908,37
57.01877,8
59.01405,1000
59.02345,554
59.05447,32
59.20145,5
71.02568,71
84.03432,7

Name: TURANOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
59.01402,68
59.02367,38
71.01445,214
71.02407,99
85.02988,22
85.0414,11
87.00927,21
87.02091,11
89.0248,774
89.03603,380
95.01237,10
95.02821,6
101.02481,68
101.03661,27
107.03596,12
107.0485,8
113.02481,753
113.03675,356
119.03521,477
119.04816,230
125.02461,14
131.03528,58
131.04851,26
143.03489,99
143.048,43
149.04653,66
161.04604,623
161.06134,304
179.05614,1000
179.07149,509
180.06053,7

Name: TURANOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 34
43.01922,10
43.02656,6
44.99803,6
57.0347,11
59.01427,430
59.02341,189
71.01425,388
71.02418,184
85.02979,90
85.0413,43
87.01082,7
87.0199,6
89.02489,1000
89.03596,495
90.02847,5
95.0143,43
95.02569,23
101.025,139
101.03647,71
113.02478,782
113.03683,387
119.03522,440
119.04803,211
125.02446,15
125.03676,6
131.03451,24
131.04901,11
143.03518,24
143.05002,13
149.04557,24
149.06075,12
161.04615,63
161.06103,29
179.05834,39

Name: TURANOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
41.00422,10
43.01907,47
43.02701,22
44.99843,28
45.00676,16
51.0248,16
51.03335,8
55.01935,46
55.02882,24
56.99803,13
57.03504,74
57.04478,31
59.01431,1000
59.02345,500
71.01437,403
71.02396,183
73.02925,6
83.01374,18
83.0248,11
84.02241,12
84.03223,6
85.02972,250
85.04122,121
89.0248,121
89.03624,66
95.01415,80
95.02585,39
101.02498,38
101.03837,19
113.02472,90
113.03642,41
119.03542,25
119.04816,11

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
89.02556,7
161.04651,6
179.05662,94
179.07162,40
221.06601,27
221.0898,11
281.08643,9
323.09546,7
341.10954,29
503.16515,1000

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
59.01454,45
59.02995,12
71.01509,32
71.02552,20
87.01041,36
87.02128,27
89.02509,272
89.03665,111
89.07376,6
90.02827,12
101.02577,84
101.03709,61
107.03583,7
113.02678,41
113.04703,10
119.03634,106
119.04898,57
131.03698,24
143.03521,33
143.05119,16
145.05455,6
149.04642,20
161.04669,96
161.06182,52
167.03101,5
179.05648,1000
179.07287,519
179.14331,23
179.16003,11
179.28507,5
179.40052,6
180.05994,20
180.07836,10
221.06789,173
221.08542,98
263.0807,18
263.10005,15
281.01269,6
281.09064,38
323.10212,60
324.1018,6
341.10632,56
341.13287,24
503.16495,643

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 62
44.99961,13
45.00651,10
55.02146,13
59.01461,537
59.02337,213
59.0444,23
59.06402,9
71.01483,225
71.02393,122
71.04641,13
73.02904,58
73.04338,21
75.00913,8
79.01988,8
81.04478,9
83.01351,22
83.03087,10
85.03002,29
85.04154,23
87.00928,116
87.02092,60
89.02508,1000
89.03699,486
89.08517,20
89.09777,7
89.24164,6
90.02588,7
95.02844,8
97.03161,5
99.02309,11
101.02496,222
101.03646,122
101.0638,9
111.00916,10
112.01619,6
113.02487,164
113.03778,82
116.03986,12
119.03606,149
119.04848,100
119.07804,5
121.05149,5
125.02637,10
125.03954,6
129.03231,9
131.03544,35
131.04998,20
141.02108,30
141.03628,9
142.02296,9
143.05479,24
149.02248,6
149.04467,25
149.06462,18
155.05079,6
161.04654,48
161.06198,43
179.05709,38
179.0711,19
203.05729,5
221.06892,491
221.15906,6

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.05432,12
44.06336,36
59.99237,40
60.00845,13
61.14978,7
62.9328,18
64.52655,5
86.0974,1000
86.10918,461
86.15593,7
86.21077,8
86.25851,7
86.29435,26
86.35053,8
86.37861,13
86.398,5
90.07309,5
132.10279,96

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
43.0566,451
43.06286,346
43.09074,13
44.05109,1000
44.06053,376
44.0864,17
45.0355,297
45.04918,72
45.0602,20
47.88037,18
55.05711,103
55.06482,98
55.07513,20
62.93706,13
86.09805,394
86.10824,269
86.13546,16
86.15593,20
86.65689,13
86.71158,40
103.95924,71
104.18684,16

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.04086,152
41.04888,178
41.05781,27
43.05401,352
43.07881,20
44.04985,1000
44.06034,237
44.07889,24
45.03596,97
45.04444,160
45.0701,9
55.01863,345
55.04419,45
62.93159,115
62.94809,27

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.05432,12
44.06336,36
59.99237,40
60.00845,13
61.14978,7
62.9328,18
64.52655,5
86.0974,1000
86.10918,461
86.15593,7
86.21077,8
86.25851,7
86.29435,26
86.35053,8
86.37861,13
86.398,5
90.07309,5
132.10279,96

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
43.0566,451
43.06286,346
43.09074,13
44.05109,1000
44.06053,376
44.0864,17
45.0355,297
45.04918,72
45.0602,20
47.88037,18
55.05711,103
55.06482,98
55.07513,20
62.93706,13
86.09805,394
86.10824,269
86.13546,16
86.15593,20
86.65689,13
86.71158,40
103.95924,71
104.18684,16

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.04086,152
41.04888,178
41.05781,27
43.05401,352
43.07881,20
44.04985,1000
44.06034,237
44.07889,24
45.03596,97
45.04444,160
45.0701,9
55.01863,345
55.04419,45
62.93159,115
62.94809,27

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
58.06658,102
58.08355,21
58.51636,15
84.04518,1000
84.05653,410
84.10771,9
84.14277,7
84.28703,10
84.4203,11
86.06162,72
87.02617,37
102.0922,229
102.13222,12
102.15435,8
102.19298,11
102.28092,6
102.30894,13
102.67127,12
105.95192,33
130.05145,455
130.06408,255
130.33949,6
130.37271,9
130.60576,19
133.95947,28
134.51846,6

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
41.04012,97
41.0492,91
44.02676,36
44.05013,129
44.06596,21
46.06744,77
49.56348,14
56.05248,215
56.06894,53
56.08062,19
58.05193,21
58.06743,302
58.0771,274
58.09905,13
58.21885,28
64.93132,184
65.48506,12
70.08166,83
84.0453,1000
84.05756,394
84.0949,14
88.10847,7
102.09295,134
102.11667,19
102.13292,10
105.95408,38
133.95886,72

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
42.03696,76
42.05251,16
56.04949,427
56.05977,328
56.07282,25
56.09444,17
56.52387,37
58.06692,1000
58.07716,550
58.37403,6
64.92972,180
64.93867,124
64.9659,14
77.42326,5
92.05032,83
131.07874,95
131.11058,12

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
58.06893,1000
58.078,537
58.10882,33
58.11782,15
58.15004,8
58.18046,6
58.22319,7
86.09956,6
132.10404,125

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
45.03637,24
45.05014,7
56.05458,13
56.06156,17
57.06032,14
58.069,1000
58.07804,539
58.10872,29
58.28419,8
59.05164,32
59.06428,12
86.10253,14
87.04849,8

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.04227,55
41.05733,11
42.03799,58
42.04523,58
43.02068,58
43.03327,15
43.04494,71
43.05833,29
45.01129,11
45.03528,43
45.04633,28
58.06845,1000
58.07824,417
58.10914,28
58.21256,6

Name: ALLO-ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
58.06893,1000
58.078,537
58.10882,33
58.11782,15
58.15004,8
58.18046,6
58.22319,7
86.09956,6
132.10404,125

Name: ALLO-ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
45.03637,24
45.05014,7
56.05458,13
56.06156,17
57.06032,14
58.069,1000
58.07804,539
58.10872,29
58.28419,8
59.05164,32
59.06428,12
86.10253,14
87.04849,8

Name: ALLO-ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.04227,55
41.05733,11
42.03799,58
42.04523,58
43.02068,58
43.03327,15
43.04494,71
43.05833,29
45.01129,11
45.03528,43
45.04633,28
58.06845,1000
58.07824,417
58.10914,28
58.21256,6

Name: MANNITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
53.05201,139
57.05021,75
61.03073,405
61.04706,97
61.0579,12
61.08225,8
61.84231,19
69.03586,1000
69.04522,497
69.06692,19
69.09027,6
69.10583,12
69.13948,28
69.31873,28
69.46076,43
69.90725,8
73.02814,167
73.05648,6
81.06062,8
83.05105,99
85.02837,391
85.0436,179
87.04538,324
87.05544,180
87.0688,26
87.09102,12
99.04424,727
99.06386,198
99.07677,43
99.09403,8
99.11133,7
103.05548,81
111.04278,616
111.06009,189
111.07831,24
111.09028,8
111.2456,16
111.77898,14
117.0569,226
117.06886,335
117.08392,41
129.05372,262
129.07345,80
129.08528,6
141.9577,87
142.08765,68
142.11504,14
147.06207,193
147.08104,142
147.11509,8
165.11019,68

Name: MANNITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
41.04017,151
41.05367,33
43.05484,199
43.06826,86
45.03488,167
45.04714,26
55.01967,164
55.02883,94
55.05563,290
55.07034,73
56.0496,79
56.95532,19
57.03516,329
57.04463,133
57.08697,41
57.10272,11
59.06976,111
59.08107,31
61.03076,333
61.06051,17
69.0359,1000
69.0457,629
69.08043,28
69.12503,11
69.57934,48
71.05447,192
71.06226,191
73.04252,36
73.05935,9
73.2017,64
75.0539,37
75.06885,10
78.95684,63
78.96573,129
83.05313,670
83.06246,607
83.08788,33
83.22097,9
85.02981,434
85.043,171
85.06005,28
85.07874,10
87.04584,220
97.96961,96
101.79294,14
104.01715,52
119.08567,24
119.10036,54
129.05453,169
141.08963,186
183.09503,127

Name: MANNITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
41.03864,644
41.0489,372
43.02085,503
43.03634,154
45.06509,25
55.26908,20
55.9462,392
55.96099,34
55.97659,22
56.94589,222
56.96363,62
57.03727,216
57.04497,221
57.59217,64
59.05102,105
65.03903,282
69.03576,1000
69.048,511
69.06727,34
72.96137,56
73.08311,96
75.02425,503
75.0538,40
109.06703,234
126.3095,24

Name: SUCROSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 53
53.04731,11
55.02721,12
69.0405,10
69.04969,8
73.03836,8
85.0359,375
85.04708,183
85.06611,14
85.08492,6
97.03478,206
97.04769,73
97.12055,8
99.06387,14
109.03298,8
115.04487,27
115.06053,21
127.04487,385
127.05957,197
127.08953,9
145.05784,1000
145.2406,7
145.25799,6
145.40413,6
145.49213,6
146.31517,10
151.09875,7
163.06644,974
163.08201,506
163.13344,10
163.35721,5
180.09232,105
180.11137,60
198.10212,99
198.11981,63
199.06095,7
231.1233,7
247.08545,18
253.07473,10
259.08711,82
260.08817,8
271.08452,30
271.10201,12
277.09058,6
289.09342,73
289.11417,28
307.10438,12
325.11778,41
325.13632,31
343.13624,7
343.23489,5
359.69006,8
360.07929,7
360.1509,15

Name: SUCROSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 52
43.02581,12
45.04981,15
45.06124,11
55.02499,42
55.03445,19
57.03996,91
57.05274,41
61.03612,43
61.04538,28
69.04114,102
69.05036,56
71.0218,8
73.03526,55
73.0473,46
74.1021,6
79.04819,12
81.04123,7
85.0354,831
85.04707,419
85.08415,13
87.05119,41
87.07077,8
97.03479,241
97.04681,127
99.06055,21
99.09984,10
101.02939,22
101.0439,8
103.04447,21
109.03589,13
115.04528,142
115.05937,80
115.07948,14
127.04562,1000
127.05898,539
127.42076,6
128.38161,8
133.05377,20
133.07353,5
145.05728,795
145.11756,8
163.0658,178
163.08199,85
163.31285,5
163.83727,5
180.09229,21
180.11064,11
198.10098,8
229.08646,7
235.06,7
241.23719,9
271.08273,11

Name: SUCROSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 76
41.04526,26
41.06057,6
43.02418,172
43.0323,58
43.04564,10
43.0626,26
45.04026,94
45.04794,37
45.16394,8
53.0455,71
53.05538,39
55.02542,361
55.03444,228
55.06229,11
57.0407,231
57.05016,103
58.10544,10
61.03634,131
61.04651,100
61.13097,5
69.04089,733
69.0513,349
69.08447,13
69.20878,8
69.35019,5
69.39966,8
71.01963,45
71.03839,7
71.05688,56
71.06784,27
71.10308,13
73.03596,126
73.04531,79
74.08116,14
81.03948,105
81.05169,53
81.07575,10
83.01832,59
83.03165,29
84.08923,35
84.10701,14
85.03499,1000
85.04719,357
85.09738,8
87.05126,39
87.06891,11
91.0462,29
91.06475,7
95.10422,6
97.03586,310
97.04842,167
97.18937,8
99.05115,124
99.06233,69
99.0828,7
99.17263,13
101.02952,258
101.04269,77
101.31731,6
101.33655,6
103.04455,25
103.06483,5
105.04056,50
105.05388,32
109.03505,78
115.04594,146
115.06492,32
115.08225,5
127.04539,336
127.05946,152
127.25025,6
127.46201,8
145.05249,40
145.07209,37
154.09045,6
210.24431,5

Name: MALTOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
57.03938,27
61.04625,8
85.03463,405
85.04679,177
85.08427,5
85.36669,5
91.04643,16
93.0914,9
97.03512,60
97.0459,43
103.04785,7
105.03769,14
115.04577,6
127.04446,159
127.05857,63
127.08155,6
144.07373,9
145.05487,930
145.06941,483
145.48319,6
162.07608,36
162.10101,16
163.0658,1000
163.08084,451
163.13018,11
163.2209,5
163.24997,12
163.30059,5
163.44553,6
163.48737,5
167.09517,12
171.12609,9
198.11263,19
247.08688,5
271.08201,19
289.09329,83
289.11437,31
289.62441,10
307.12519,10
307.1719,15
307.18628,7
325.11574,402
343.15195,6
360.15525,42

Name: MALTOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 62
43.02345,32
43.03829,12
45.03996,15
57.04053,80
57.05489,25
61.03419,26
61.04527,26
69.04039,21
69.05128,14
71.06673,24
73.0354,40
73.04607,34
73.05729,7
81.04081,26
81.05944,6
85.03517,1000
85.04625,525
85.08356,19
85.28324,6
85.29931,11
85.67517,6
87.05128,18
87.06034,14
91.04532,144
91.05661,96
97.03504,138
97.04678,92
97.07196,7
99.05182,18
99.06506,13
101.02904,11
103.06045,5
109.03654,49
109.04739,35
110.11343,17
115.04401,43
115.06109,9
117.06,23
125.06407,5
127.04365,445
127.05907,165
139.11753,7
141.07854,10
144.95553,9
145.0551,789
145.06907,419
145.28317,7
145.29464,9
145.39451,10
145.66464,6
145.70138,6
152.81549,9
163.06553,214
163.08232,140
163.48108,5
180.09028,41
180.1177,8
187.08342,20
253.1469,5
268.22675,19
342.18815,9
360.16472,23

Name: MALTOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
43.02323,45
43.03399,20
43.05884,45
43.07024,32
44.06494,8
45.04676,9
53.04437,60
55.02399,19
55.06237,22
57.03933,89
57.05195,32
61.03413,313
61.04544,91
61.0593,17
61.10349,7
61.26092,6
67.06023,10
69.03986,205
69.05117,107
69.47705,9
71.02132,20
71.05925,25
71.06734,46
73.03476,48
73.04832,13
73.47476,6
81.03877,97
81.05647,28
83.05544,12
83.07398,6
85.01711,6
85.035,1000
85.04592,502
85.06571,30
85.08372,14
85.21004,7
85.24789,5
85.25757,6
85.30247,5
85.46937,7
87.04785,16
87.06377,15
91.04437,36
91.06093,23
97.03292,73
99.05044,30
101.02956,16
101.04307,8
105.0406,69
105.06031,14
109.03608,71
109.04679,46
109.09039,7
115.04464,29
118.35618,8
127.04383,82
127.06045,66
133.10658,18
145.08934,9
161.10434,15
161.11715,26
164.87911,21
268.30005,10

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
113.04042,13
175.05605,1000

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 1
86.06543,1000

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 1
93.44123,1000

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
113.04042,13
175.05605,1000

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 1
86.06543,1000

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 1
93.44123,1000

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
56.05546,1000
56.06545,651
56.08463,52
56.11762,16
56.13161,6
57.03741,205
74.06635,919
74.0765,473
74.22666,34
74.25959,21
84.04424,76
84.06426,129
84.07136,6
101.57344,37
102.06226,174
102.08468,29
102.11407,5
120.07046,32

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
56.05557,1000
56.06456,301
56.09378,14
57.0393,61
58.03523,150
58.07486,124
58.0825,131
74.06507,111
74.49933,17

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 1
46.03639,1000

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.04166,34
41.05482,10
49.82378,7
56.05313,22
56.06086,19
84.047,1000
84.05862,491
84.09605,16
87.09275,24
101.07311,66
102.05748,20
102.07188,13
102.10677,12
105.95661,23
112.04313,16
112.06456,6
129.08301,19
129.54996,8
130.05134,800
130.06545,430
147.07713,74

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
41.0409,47
43.03068,13
44.01612,5
56.05324,88
56.0631,47
58.06707,22
58.08498,5
84.04702,1000
84.05864,494
84.09527,17
84.10814,6
85.02954,9
101.07344,10
102.05988,21
113.02399,10
130.05173,29
130.06545,22

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
39.02553,15
41.04155,106
41.053,26
42.03756,22
42.05159,5
56.05247,1000
56.06233,385
56.09364,13
56.21992,7
56.43377,7
57.03839,11
57.04626,17
58.06716,20
64.94449,7
65.05412,11
70.03039,8
77.04044,38
77.0613,12
84.04676,309
84.06008,99
84.08055,10

Name: NAD
Precursor_mz: 664.1169476
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-O
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
Formula: C21H28N7O14P2+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
73.03192,6
115.1125,7
136.06265,44
136.07981,20
232.08449,32
330.73077,6
348.06755,6
381.28894,6
387.27029,6
391.28205,6
428.03566,73
444.08411,10
444.11025,9
524.05663,280
542.06482,439
608.302,5
647.29382,11
663.49553,7
664.11297,1000

Name: NAD
Precursor_mz: 664.1169476
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-O
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
Formula: C21H28N7O14P2+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 67
73.0311,9
90.98706,9
97.0299,34
97.04758,18
101.05602,6
101.07348,10
115.07732,17
119.09554,10
133.08943,7
136.06288,427
136.0782,185
157.14195,10
173.13706,14
214.64837,13
232.08214,251
232.09965,154
232.25142,12
232.2781,13
232.74449,6
233.20036,10
250.09068,36
250.1157,30
300.23115,11
312.05017,6
338.33858,5
348.07414,78
349.21373,7
370.99164,9
399.21603,8
428.03656,989
428.27149,8
428.35077,7
428.4011,9
428.6229,8
428.70636,5
429.02678,8
429.09107,7
444.09186,39
444.13044,15
507.21303,6
523.99405,8
524.05615,1000
524.17082,12
524.30181,6
524.40782,7
524.65175,12
524.67492,9
525.05687,11
525.09741,6
525.15614,5
526.63539,6
529.05463,14
542.06711,408
542.17903,9
542.21159,5
542.36533,7
542.38977,6
542.52921,10
542.55958,5
542.66932,5
543.06944,14
543.14064,9
577.17902,8
583.13784,8
589.9308,14
654.47506,9
664.11066,126

Name: NAD
Precursor_mz: 664.1169476
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-O
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
Formula: C21H28N7O14P2+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
45.03658,15
45.04819,12
59.05275,30
59.06882,6
89.06238,5
97.03044,47
97.04252,20
115.07695,21
117.11176,6
123.05655,19
123.07078,13
136.06252,1000
136.0777,448
136.1235,13
136.26686,7
136.30733,6
149.02182,7
151.11557,5
214.08457,6
214.10158,9
232.08579,85
232.1022,51
250.09297,20
273.01326,10
330.05642,16
330.07716,7
348.06917,150
348.09189,87
353.25141,6
428.03768,113
428.75332,6
444.08458,10
496.27309,8

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
58.07276,52
58.08144,24
59.08033,149
59.08956,82
59.12084,6
118.09286,1000

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
58.0722,982
58.08204,476
58.11222,51
59.08013,1000
59.08973,522
59.12041,53
59.13918,11
59.15764,5
59.17088,6
118.09317,243

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
42.0403,26
43.04817,39
43.05637,19
44.06511,7
56.05531,15
56.0702,6
58.07204,1000
58.08197,421
58.11219,54
58.1382,8
59.07985,18

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
42.03509,18
42.08896,5
44.05101,1000
44.05989,381
44.10773,12
44.29949,15
46.03211,66
46.04636,12
58.07605,29
59.07427,37
59.08419,23
71.03796,57
71.05309,15
71.0628,5
74.02598,989
74.03575,634
74.07277,10
74.1298,13
74.38135,7
74.42032,23
74.50927,11
74.81722,19
84.91629,8
88.04138,33
89.04822,416
89.06486,114
89.08078,11
108.01194,288
108.03354,52
108.05189,11
118.46464,6
136.00666,236
136.03533,61
136.06302,18
136.08734,24
136.10792,9
137.02129,11
154.01541,120

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
42.03384,63
42.04376,41
43.0434,41
43.05002,48
43.4937,7
44.05127,964
44.06002,489
44.07888,29
44.08695,28
44.22551,9
46.03134,128
46.04094,98
46.04995,9
55.02026,58
55.0371,17
58.06667,158
59.07569,150
59.08524,90
59.11876,8
59.13212,10
70.03182,46
70.05001,10
71.03823,70
71.05694,16
73.03095,157
73.04172,128
73.06266,7
73.98326,6
74.02586,1000
74.03526,476
74.07919,6
74.10343,7
89.04985,70
89.06133,36

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
42.04612,373
42.06058,17
43.04534,230
43.0524,332
43.07077,20
43.08902,10
44.0524,326
44.06638,66
55.01999,448
55.02979,207
55.06288,19
58.06788,1000
58.08253,233
58.09236,67
58.10717,30
65.03919,124
65.05588,35
65.3288,11
73.03184,330
73.04807,162
73.05969,16
74.02571,214
79.07411,26
113.90653,7

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
41.04688,73
45.04467,69
57.0344,101
60.04698,392
60.05754,256
60.07607,8
60.08684,6
60.11374,36
62.68401,11
70.02942,76
70.04671,30
70.06677,86
70.07984,49
70.10482,7
72.04503,345
72.06845,23
72.09245,8
72.37201,13
73.0682,8
82.14733,6
83.05021,58
84.04511,906
84.05654,468
84.39157,14
85.0297,230
85.042,183
85.07925,5
97.04658,23
98.06123,174
98.0757,114
114.05562,94
126.05434,370
126.0797,40
126.11792,8
144.06272,318
144.08097,131
144.10978,9
162.07742,1000
162.14117,18
162.181,8
162.22083,23
180.08559,148

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
42.03517,141
42.05929,9
45.03548,53
56.05182,225
56.05916,249
57.03716,37
58.03082,281
58.0454,57
58.07831,72
58.08892,9
60.04548,391
60.05718,221
60.07868,12
60.09492,18
61.02892,170
61.04177,61
61.05515,9
61.54201,31
68.05446,65
68.0625,37
69.03636,203
69.04547,112
69.0681,6
70.06705,68
71.05071,29
71.07119,8
72.04527,1000
72.05922,303
72.09522,21
72.27127,8
80.05172,112
80.08743,7
81.03282,110
81.05432,20
82.06166,51
84.04607,212
84.07901,7
85.02792,145
85.04384,37
85.06002,10
96.05989,105
97.03049,101
97.04103,82
98.05979,204
98.0797,26
98.09648,8
100.76484,19
103.05545,47
114.05796,43
144.06241,43

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
41.03919,742
41.05133,238
41.304,147
41.31702,28
42.03536,573
43.04079,238
43.05218,483
43.06131,55
43.08182,16
44.05155,734
44.06088,815
45.03598,1000
45.0515,177
46.0413,368
53.03972,257
56.17686,54
57.72665,36
68.06347,388
68.07451,77
68.08312,24
72.04713,603
73.05598,25
77.03858,127
96.04959,88

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
74.02957,12
91.06061,18
91.07022,31
118.08248,75
130.07295,10
130.08309,17
132.08431,40
132.10422,10
144.08598,119
146.06336,516
146.08015,201
146.10798,17
147.06778,9
159.0947,88
159.11554,41
170.0617,55
188.07558,1000
188.09119,633
188.14831,19
188.21938,7
188.34187,8
188.37613,9
188.55318,9
188.82052,7
188.83958,8
189.32695,7

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
43.02509,11
43.03317,15
46.05058,14
51.02924,36
74.0302,78
74.06206,6
74.12188,10
91.07353,15
115.05978,6
118.07078,698
118.08317,389
118.10933,27
118.12885,7
118.74524,8
119.56454,11
130.07213,77
130.09886,16
130.13857,6
132.08762,66
142.07042,79
142.08273,94
143.078,126
143.09376,78
144.0846,389
144.10209,169
144.14879,8
146.0652,1000
146.07946,591
146.17764,14
146.2045,18
146.25492,11
146.41045,10
146.48333,7
146.51138,7
159.09223,76
159.11168,66
159.40128,9
160.08231,56
160.09473,105
160.12146,6
170.06581,197
188.07486,228
188.09328,143

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 65
41.04392,28
51.02803,30
51.03812,8
66.03892,143
66.05568,39
66.08197,6
74.0501,8
77.04306,76
77.05517,37
78.08915,6
90.05264,196
90.06726,80
90.08473,15
91.0603,611
91.07038,446
91.08352,100
91.09677,22
91.12163,11
91.14651,11
93.06064,22
102.05747,61
102.08092,10
103.07083,120
104.06797,29
115.05818,925
115.07427,319
115.09709,32
115.11563,13
115.15291,13
115.27156,11
116.08188,169
116.10644,14
116.12819,8
117.06389,509
117.07573,487
117.10709,14
117.30319,17
118.07123,1000
118.08655,679
118.13222,12
118.15906,16
118.34799,25
118.57241,32
118.7759,24
127.05743,89
128.05307,103
128.06975,116
128.29002,16
130.07159,223
130.08354,162
130.11479,10
131.08,72
131.09168,88
132.0995,66
140.05342,33
142.07173,186
142.08595,204
142.09975,19
143.08005,363
143.10609,77
143.14093,9
144.08625,103
144.10176,44
146.06507,69
147.36984,11

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
44.05895,12
56.05071,235
56.06173,125
56.07795,11
56.08927,6
74.02636,92
74.03668,90
74.06209,453
74.09492,20
74.10572,10
101.02424,246
101.04412,46
101.06148,10
102.05663,1000
102.11637,6
102.1544,9
102.24923,9
120.06455,745
120.07735,329
120.12275,19
120.13418,8
120.6947,9
184.06056,164
184.09601,103
184.12753,28
184.31147,10
202.07055,59
220.08157,235

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
44.06126,23
55.01821,67
56.0499,662
56.06232,304
56.08165,11
56.10658,6
73.05156,18
74.02675,255
74.03665,260
74.06107,1000
74.07309,362
74.10851,18
74.1565,20
84.05991,33
84.33396,7
101.02447,354
101.03718,257
101.41598,15
102.05468,926
102.06653,336
102.08906,40
120.08069,72
120.09609,7
120.45558,11
136.09906,16
138.07229,43
166.06734,24
184.05574,66
184.0851,14

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
44.05023,298
44.06356,97
44.07279,33
45.03572,215
45.04255,284
45.06268,8
46.03093,38
46.04507,8
56.05128,1000
56.05983,391
56.19291,10
56.21283,18
56.22116,11
73.03003,258
73.0415,312
73.05344,31
73.06822,13
74.02553,120
74.0344,36
74.06156,376
74.07881,93
74.12347,16
84.05113,87
84.07266,16
103.39314,10

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
56.04897,30
56.06048,22
84.0429,1000
84.05541,424
84.07798,35
84.0996,9
84.2396,5
84.38318,7
84.48535,13
130.04755,144

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.03852,185
41.04594,74
41.07203,38
55.02726,26
56.0493,331
56.05884,170
70.00703,7
84.04297,1000
84.05586,383
84.09286,13
84.17586,7
84.18858,8
84.43106,10
84.6675,6
86.09631,7

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
41.05867,6
44.01123,189
44.02315,46
44.03427,6
49.04871,13
56.04885,1000
56.05945,386
56.08138,16
56.097,30
56.37323,11
56.47502,7
56.51592,20
57.43879,15
84.0579,312

Name: 2-DEOXY-GLUCOSE
Precursor_mz: 165.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMURAAUARKVCB-CERMHHMHSA-N
SMILES: C1C(C(C(OC1O)CO)O)O
Formula: C6H12O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
42.03882,58
59.06651,167
59.07746,98
59.096,9
59.17617,6
69.05063,23
83.06591,143
83.07876,94
85.04548,57
85.05836,13
85.07759,20
85.0936,29
91.30288,18
107.0814,70
107.10305,5
109.10601,20
123.09646,24
123.10888,30
124.07932,34
124.09059,56
124.10761,28
137.10329,15
148.04416,90
148.06797,11
148.09074,11
148.10578,5
165.07046,1000

Name: 2-DEOXY-GLUCOSE
Precursor_mz: 165.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMURAAUARKVCB-CERMHHMHSA-N
SMILES: C1C(C(C(OC1O)CO)O)O
Formula: C6H12O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
42.03868,186
42.05054,33
54.04064,41
54.05043,46
54.06522,6
56.0562,33
56.0744,9
59.06762,70
59.08534,14
65.0457,56
65.06552,9
65.0767,5
65.31804,9
66.05587,24
67.06012,39
67.07928,7
81.07561,9
82.0695,5
83.06809,311
83.10306,7
83.26371,12
84.06152,59
84.08056,21
92.05476,135
92.07394,20
94.09276,30
94.32547,5
95.03608,12
95.06599,53
96.04882,50
96.0625,22
96.08647,12
106.10564,32
107.07234,78
109.05737,19
110.02599,17
110.05028,5
110.09038,12
110.17425,7
119.06488,39
119.09028,11
120.05159,8
122.06533,121
122.08323,35
122.23583,14
123.08991,16
123.25177,6
124.1034,79
124.1277,11
129.0628,12
132.03259,30
136.07105,13
137.07499,95
137.09913,26
145.23156,5
147.06068,147
147.08572,28
148.04397,417
148.05942,297
148.09004,14
149.271,10
164.06146,42
165.07271,1000

Name: 2-DEOXY-GLUCOSE
Precursor_mz: 165.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMURAAUARKVCB-CERMHHMHSA-N
SMILES: C1C(C(C(OC1O)CO)O)O
Formula: C6H12O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 62
39.03891,50
42.03971,1000
42.05201,311
42.07218,17
43.02313,105
43.04473,7
53.01563,74
53.04518,333
53.05342,313
55.03325,163
63.03009,143
63.3145,12
64.03821,96
65.04559,727
65.06202,113
65.07395,35
65.08797,38
65.24148,14
66.0491,215
66.06716,69
67.25358,7
67.55534,79
75.05234,52
75.0584,14
76.02174,122
76.03686,139
76.79931,10
77.22926,43
78.04062,88
78.05966,17
79.03434,224
82.05776,114
82.07894,26
92.05416,515
92.06633,210
93.04807,236
93.07748,85
94.07225,184
94.10079,6
95.04228,12
104.0541,66
106.03172,83
109.05809,530
110.02558,244
110.05028,68
110.06588,189
110.08673,57
110.10131,12
119.06374,54
120.04754,138
120.06308,87
120.08584,72
122.02803,44
122.04656,13
122.08178,40
123.27939,88
132.08493,137
135.05697,59
137.07552,81
147.06289,73
147.07573,155
148.18203,38

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
96.05693,5
124.05099,249
124.06382,137
181.07164,1000

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
42.03644,27
42.04352,22
55.03145,25
55.0396,14
55.05721,10
55.06529,5
67.03088,25
67.04157,14
69.04719,50
96.05634,26
96.06868,19
97.04099,10
97.05355,9
124.05078,1000
124.06423,440
142.06291,7
163.06253,6
181.07219,191

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 53
42.03577,785
42.0436,574
42.05927,27
42.07922,13
42.21727,7
42.4343,6
43.03146,15
44.05237,21
44.06631,6
45.03516,25
45.04314,28
52.01953,11
53.02667,8
54.02339,43
54.03558,44
54.04873,18
54.09732,8
55.0307,917
55.04034,498
55.13996,5
56.01469,23
56.02859,10
66.95342,15
66.96109,25
67.03075,770
67.04133,393
67.08388,6
67.23434,6
67.5424,6
68.01525,13
69.04623,1000
69.05668,581
69.09947,10
69.18418,9
69.44343,7
70.03632,24
79.03733,25
94.05092,16
96.0556,178
96.06975,109
96.09062,7
97.05691,10
109.02634,13
109.04292,9
123.04733,6
123.05794,14
124.05139,463
124.06316,217
124.09185,13
124.11251,6
124.15355,10
142.05757,21
150.03213,16

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
57.07938,15
74.09515,17
96.72716,9
96.9219,9
97.02676,17
99.04154,7
99.1136,26
111.76738,9
119.05337,8
127.11245,18
136.0607,1000
136.0737,574
136.12276,19
136.14609,5
136.21907,6
136.29208,6
136.31237,7
136.35247,6
136.48302,12
136.81914,7
137.06527,7
137.08023,15
139.14766,33
139.16474,23
144.10234,19
154.08333,14
174.82489,8
174.99027,10
179.13364,11
231.14152,30
231.16934,30
249.09231,7
250.11343,19
289.17323,14
295.20462,11
308.69902,11
313.17401,19
313.2416,10
313.27023,119
331.179,22
331.25305,31
331.31606,11
337.23073,14
348.07055,526

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
57.07147,29
57.08064,22
70.06592,20
71.08481,45
71.09781,19
81.08105,10
83.08684,7
83.09596,13
85.09965,18
97.02792,90
97.04431,45
100.0461,6
101.05668,10
111.1183,12
118.08491,8
132.07515,10
136.06279,1000
136.19068,6
136.20692,8
136.23611,7
137.21452,6
148.09898,11
151.14694,10
151.15946,18
201.06965,24
201.09748,9
214.12392,6
257.20694,10
312.10919,8
313.26774,20
313.30093,10
330.24262,11
348.06856,21

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
43.05779,20
43.07383,5
55.02006,9
55.05659,14
55.06388,16
55.25569,6
57.07059,24
57.0804,38
67.05073,9
69.0334,13
69.06929,40
69.08311,14
83.05162,18
83.06194,13
91.05192,54
91.06738,25
97.02862,150
97.04008,92
97.32264,10
98.99563,31
117.08243,44
119.03747,26
126.08903,8
135.24756,10
136.05982,1000
136.07375,480
136.13007,10
136.15013,14
136.1632,10
136.19065,10
136.29614,5
136.35156,8
136.46155,13
137.07209,30
145.09714,53
148.06079,15
148.07374,26
166.0747,10
175.14241,7
179.03133,18
191.10633,11
199.53405,15
209.11949,8
233.16547,6
257.18616,6
262.28801,8
285.1887,11
285.20587,20

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
32.06168,7
43.03523,45
43.04372,27
46.07224,20
57.05144,1000
57.06082,451
57.09138,43
74.07858,360

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
43.03571,101
43.04321,65
55.04496,12
57.05134,1000
57.06121,444
57.09133,42
57.10968,8
59.05454,17
74.07876,33

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
42.03682,35
43.03549,1000
43.04339,527
43.07035,22
43.17223,8
43.27822,8
55.0494,7
57.05188,529
57.06165,190
57.1508,13
58.26356,5

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
65.05572,7
81.08266,17
91.05524,93
91.06788,43
119.05046,89
119.06289,61
137.05984,1000
137.07451,501
137.13699,7
137.26865,5
137.30588,8
137.38825,5
137.6033,7
154.08177,26

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
65.0529,10
65.20224,8
81.06949,19
81.08587,9
91.05508,1000
91.06665,487
91.11562,8
91.15045,5
91.26162,8
91.70033,6
92.43718,6
109.06525,107
109.07889,66
109.09314,8
119.04983,454
119.06343,242
119.41948,6
120.06488,22
120.08113,7
136.09322,8
136.50096,6
136.63903,5
137.03394,27
137.06026,420
137.07398,272
137.12277,13
137.1391,7
138.03403,5

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
39.02571,86
39.03891,16
39.25487,10
41.04049,61
41.05431,12
44.05005,49
44.06145,25
58.06832,65
58.08604,14
63.03682,90
65.04067,1000
65.05075,624
65.08318,18
65.09745,7
65.13703,12
65.14995,6
65.18893,10
65.24082,15
65.29136,6
65.56083,17
65.96694,9
77.03878,39
89.03994,28
91.05594,714
91.06637,457
91.09239,23
91.11783,6
91.17368,8
91.28345,7
95.07497,12

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
41.04067,41
41.05579,8
56.052,63
56.06043,40
59.06517,9
59.07558,12
84.04553,1000
84.05724,480
84.09491,21
84.10482,6
84.15873,6
84.36287,6
102.05515,19
130.05012,165

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
41.04059,67
41.0478,39
41.05802,6
44.02205,37
44.03127,7
56.05084,384
56.05988,222
56.09094,13
56.10658,7
56.19511,9
56.26807,11
56.2784,6
71.07662,29
84.0455,1000
84.0569,627
84.10455,10
84.16192,7
84.20974,10
84.38521,5

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
32.91891,7
41.04049,240
41.04897,202
41.43294,15
42.01876,99
42.02779,21
55.01869,86
56.05089,1000
56.06035,428
56.0887,11
56.21595,26
56.23932,7
84.04459,350
84.05857,179
84.07262,32

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
43.0438,16
43.05236,29
56.05049,52
56.06512,18
56.07741,5
57.03607,39
57.05282,12
67.05778,20
67.0664,22
84.08172,1000
84.09315,517
84.23697,13
84.27294,10
101.11234,10
105.96503,8
111.09107,38
112.09637,7
130.08721,217
130.09926,134
130.38643,6
147.1125,51

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
56.05075,57
56.06252,39
57.0714,15
67.05684,60
67.07204,12
74.03695,14
82.06886,35
84.08232,1000
84.09325,533
84.14315,13
84.27054,7
84.35348,6
84.39825,9
84.84365,7
84.86461,6

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
41.04046,115
41.04913,104
42.03512,38
55.05934,48
55.06531,98
56.05092,1000
56.06069,420
56.09205,12
57.07211,153
57.08971,43
67.05608,235
67.06536,131
68.05136,42
68.33899,23
82.07642,53
82.09247,10
84.08221,665
84.09349,303
84.12707,16
84.13981,9

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
74.02701,375
74.03944,109
88.05251,17
92.06516,22
94.06912,768
94.07985,472
94.12015,30
94.13817,5
99.00978,117
99.03056,42
99.31778,5
99.47021,6
101.04267,30
104.04786,67
116.03671,34
118.071,203
118.09337,49
118.1116,11
120.04695,491
120.06077,261
120.09013,10
120.12118,5
132.28936,7
136.07725,732
136.09126,283
136.11953,15
136.47044,6
136.60443,13
145.09893,18
146.06207,333
146.07735,203
147.06476,58
147.09396,13
150.05597,501
150.07752,159
150.1025,12
150.11844,13
163.08816,180
163.10996,49
164.07442,109
164.08718,181
164.10503,26
174.05519,282
174.07213,130
174.55356,7
192.06742,1000
192.08461,640
192.1185,39
192.15624,14
192.17313,6

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 49
37.03339,27
65.04166,99
65.06038,19
74.02629,538
74.03832,285
74.40408,7
77.04356,22
91.05462,79
91.07125,31
94.06767,899
94.08031,420
94.12471,8
94.16768,25
94.19466,22
94.28574,8
94.39036,9
99.02019,46
99.32817,13
100.01505,20
104.05545,83
104.07613,16
117.0602,78
118.06752,791
118.07924,311
118.10385,25
120.04742,334
120.06394,274
120.11061,50
120.20117,20
120.34601,36
127.12383,53
128.06642,36
128.57884,7
132.04613,311
132.06436,88
136.07762,388
136.09255,343
146.06286,1000
146.07821,457
146.14032,6
146.21871,12
146.25228,23
146.26932,6
150.05855,80
150.08438,15
150.12271,11
174.05888,166
174.07091,108
174.27821,20

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
43.03127,78
57.40967,26
65.04173,461
65.0521,338
65.08281,9
65.11084,6
65.16967,52
65.18657,19
67.04475,133
67.07399,8
67.08828,6
71.03817,9
74.02673,323
74.03819,382
77.0412,613
77.05648,177
77.26648,14
77.2878,9
91.05725,1000
91.06812,495
91.11757,14
91.15118,12
91.16733,8
92.05245,486
92.06665,223
92.08602,9
92.10535,12
92.34561,7
92.87061,11
93.05861,59
94.06863,234
94.08015,197
94.10704,5
101.04342,73
102.04079,5
104.05132,39
116.06199,75
117.06202,86
117.32322,57
118.06892,325
118.11119,66
118.15275,40
120.04616,311
120.05788,132
128.05292,282
128.10699,15
129.05581,118
132.06548,112
146.06007,426
146.08253,126

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
71.08854,14
92.02301,19
92.0427,6
136.06131,1000
136.07501,597
138.13706,6
151.09691,7
187.1334,7
250.09838,15
313.23684,8
313.27125,34
331.0329,12
331.2831,25
331.31747,16
348.06738,530

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
57.0739,11
57.08126,21
95.10477,8
97.02625,60
97.04198,29
115.03662,11
136.0609,1000
136.07551,422
136.12281,16
136.13938,8
136.63016,8
137.20852,5
161.61359,24
319.16175,10
337.00902,6

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.04647,24
41.05546,8
41.26313,13
42.03507,16
43.0201,16
59.0622,37
69.03326,154
69.04609,35
69.06972,16
91.06851,14
97.02859,88
97.04125,47
136.06231,1000
136.2689,6
136.34599,9

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
58.06913,1000
58.07874,628
58.10935,24
58.11829,8
58.16445,12
58.31534,7
58.32164,10
58.47293,6
58.54285,5
75.09524,45

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
41.04981,99
41.06079,17
42.03637,26
43.04592,93
58.06928,1000
58.08318,285
58.10874,22
58.4198,11

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
39.02823,367
39.03471,1000
42.04537,600
58.06714,278

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
56.05021,1000
56.05953,506
56.08914,18
56.09821,8
58.0642,7
60.08272,9
60.09127,8
74.09751,16
74.10782,7
102.05355,13

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
46.06668,6
56.05028,1000
56.05969,501
56.09844,6
58.06596,19
58.07479,9

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
33.37646,80
39.02356,597
39.0364,209
39.04508,48
41.02614,833
41.03934,180
41.04822,47
42.03622,160
44.9954,159
54.03308,412
54.05029,108
54.06569,8
56.05006,1000
56.05932,629

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
60.05777,561
60.06694,234
60.0844,23
60.09994,9
68.10628,7
70.06733,338
70.07727,221
70.10055,10
70.15527,7
71.05102,6
72.09189,13
88.07881,6
98.07295,8
112.08684,27
112.09995,20
115.10357,16
116.0719,288
116.08375,146
116.10976,8
119.08558,11
130.09863,192
130.11764,63
140.08455,6
157.12217,22
158.09172,120
158.10766,78
175.11894,1000

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
43.02968,24
43.04025,10
43.05451,11
55.05503,7
60.05782,249
60.06741,166
69.64618,9
70.06683,1000
70.07731,476
70.11953,10
70.2397,6
71.05093,20
71.06274,17
72.08158,77
72.09326,37
88.07656,7
88.08634,6
98.06005,16
112.08853,14
114.07694,9
114.10413,7
115.09057,14
115.10309,17
116.07216,84
130.09746,142
130.11153,66
130.13437,5
158.09561,11
158.10923,10
175.12009,21

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
42.03479,12
43.03035,16
43.03898,14
43.05539,75
43.06463,25
53.0399,19
53.0572,7
55.05794,9
55.06531,16
60.05753,107
70.06818,1000
70.12003,5
70.27682,5
71.0574,6

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
56.05493,97
56.07284,22
117.07855,12
134.0333,1000
134.04725,558
134.07014,43
134.12321,7
134.43232,18
135.28365,17
136.06862,116
147.10647,73
177.07344,99
177.10111,27
223.08026,484

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
56.05703,237
56.07834,29
56.27598,29
56.37247,46
74.03061,245
74.04841,35
77.21512,7
88.02832,1000
88.04213,515
88.05856,167
88.0888,11
88.24542,60
88.26826,8
126.88722,18
134.03678,770
134.08504,15
134.09802,33
172.6211,115
181.08688,162
183.30954,12
184.82724,7

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
42.04061,457
42.0642,15
45.03808,48
56.34894,24
62.09662,48
88.0276,1000
88.03901,560
88.05969,62
88.2128,29
93.89854,72
111.04522,57

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
184.07319,65
184.08951,28
226.08245,12
226.10197,6
264.0383,106
264.05653,51
280.09269,5
360.06173,174
378.07216,249
489.11575,1000

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
86.09889,14
104.10848,10
104.1204,6
112.05166,12
112.06632,6
184.07308,359
184.08983,163
226.08143,60
226.09788,34
246.03001,23
264.03865,1000
264.05613,491
280.09438,27
280.113,16
360.06234,522
378.07203,260
489.11521,115

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
60.08225,17
86.09697,53
86.10991,25
97.02952,14
97.04136,6
104.10809,23
104.1207,14
112.05222,38
125.00032,28
125.01329,11
166.06242,45
166.07794,23
184.07347,1000
184.08999,504
226.08288,11
226.10002,7
246.03036,11
264.03868,282
264.05645,149
280.09378,7

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
70.06713,1000
70.07694,547
71.05078,7
88.07917,7
88.08961,13
115.08713,45
115.10028,26
116.07119,403
116.08411,162
133.09784,19

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
43.05576,8
53.05147,5
70.06721,1000
70.07704,474
70.11996,9
70.14317,7
70.15766,7
71.05099,13
116.07144,32
116.08926,9

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
39.02306,13
41.04034,32
41.05156,11
43.03188,18
43.05516,171
43.06451,59
43.07788,6
44.05271,14
44.05914,23
53.04117,18
53.04961,21
68.05379,42
68.06266,56
70.06709,1000
70.07697,495
70.11109,17
70.12039,9
70.22444,6

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.041,16
58.0672,11
58.07852,7
68.05189,373
68.06186,154
68.09496,6
86.06177,1000
86.07332,458
86.09547,47
86.11047,22
103.95511,7
103.97172,6
114.05682,13
114.06967,11
132.06618,433

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
41.04068,160
41.04844,78
42.04636,6
43.05295,7
44.0504,6
58.06787,143
58.07723,71
62.92985,7
68.05203,930
68.06169,463
68.10451,10
69.0356,9
69.07331,5
86.06191,1000
86.0733,474
86.11037,16
87.07864,5
96.04469,6
132.06466,21

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
39.025,125
39.03241,36
41.04156,664
42.03572,34
42.05003,6
43.04523,14
43.05256,15
44.0517,6
57.06014,8
58.06838,188
60.04668,5
62.94327,11
68.05178,1000
68.0618,456
68.10502,7
69.03619,10
69.04467,8
69.06105,6
86.06177,97
86.07362,42

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
42.03515,94
42.04332,41
60.04657,18
60.05726,16
61.02885,5
84.04624,72
84.05671,53
88.04053,1000
88.05137,430
102.05574,309
102.0678,156
130.0497,6
148.06202,117

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
42.03546,885
42.04384,389
43.02052,7
43.0286,7
53.03939,7
58.06643,31
58.07757,11
60.04696,81
60.0629,14
65.03968,11
70.03014,33
70.04676,10
84.04515,198
84.05751,82
88.04051,1000
88.05154,468
88.08937,15
102.0561,146
102.06807,78

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
42.03556,1000
42.04372,509
42.07047,16
43.04408,41
43.0521,20
44.05137,32
44.05946,16
44.99985,7
56.05043,34
56.06151,10
57.05893,44
57.06706,18
58.06605,25
58.07674,9
60.04619,105
60.0552,46
77.05071,6
84.04562,24
84.06057,8
88.04058,24

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
41.03996,8
41.04831,5
42.03522,8
70.06684,44
70.07694,22
85.02974,29
85.04102,16
98.06075,1000
98.07319,509
116.07092,688
116.08349,336
131.03319,25
131.04747,11
144.06578,381
144.08066,198
162.07554,421

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
41.04015,57
41.04777,24
42.03524,45
42.04368,20
68.05126,14
68.06107,7
70.06696,214
70.07681,105
85.02902,37
85.04168,14
98.06083,1000
98.07319,504
116.07084,114
116.08343,49
144.06634,19
144.08036,10

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
39.03285,40
41.04026,256
41.04757,123
42.03526,986
42.04375,476
43.02012,8
43.05557,52
43.06458,21
44.05225,31
44.05925,23
44.99809,14
45.00853,5
54.03565,13
54.04385,9
55.02148,28
55.02892,35
55.04302,76
55.05308,33
56.05136,27
56.06223,27
57.03561,35
57.04476,15
57.0595,69
58.03066,30
58.0452,6
58.06815,12
59.07493,10
68.05067,61
69.03476,54
69.04634,17
70.06678,1000
70.07693,523
70.25297,6
71.01444,18
72.0828,8
80.05058,35
80.06515,12
82.06667,6
89.03763,7
93.05912,6
98.06075,322
147.07529,6

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
42.04355,5
43.04276,8
105.99742,117
124.00639,1000
124.02025,475
170.01166,117

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
42.03601,232
42.06,7
43.01928,18
43.04364,222
43.05216,111
44.05304,18
46.03044,14
57.03512,6
58.03165,12
60.04676,51
60.05963,21
69.08454,7
70.02933,22
70.04182,11
72.04554,10
74.02447,16
74.03628,6
83.01463,7
87.98512,6
105.9965,817
106.00845,413
124.00662,1000
124.01985,590
124.06561,15
124.08023,5
124.42107,5
124.46048,6
134.06731,6
170.01209,7

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
41.04125,16
42.03566,712
42.04376,319
42.07063,7
43.01912,74
43.02801,51
43.04326,1000
43.05113,533
43.07817,19
43.15033,7
44.06129,41
46.02957,13
56.0521,19
58.03044,34
58.04232,8
58.068,12
59.05164,6
60.05714,17
69.03598,16
74.02674,36
105.99774,146
106.0113,77
106.03447,5
115.05143,22
124.00735,27

Name: HOMOCYSTINE
Precursor_mz: 269.062425
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
43.0296,15
56.05221,30
56.06509,10
88.02409,61
88.03417,63
90.03848,117
90.05091,49
105.0833,16
106.04725,9
111.09123,11
118.03408,54
118.04437,39
134.02722,498
134.04089,235
136.04263,1000
136.05577,442
136.27299,8
136.33047,7
136.72789,6
152.04723,7
152.05982,9
155.07058,8
213.1292,6
234.18256,6
269.05422,8

Name: HOMOCYSTINE
Precursor_mz: 269.062425
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 45
56.05939,60
56.07045,6
56.24161,8
88.02303,837
88.03405,414
88.33824,7
88.53044,6
89.02154,9
90.03889,1000
90.05035,675
90.08709,14
90.15293,16
90.17273,10
90.22223,6
90.23873,11
90.25533,8
90.27495,9
90.71138,13
118.03119,223
118.04583,120
134.02707,748
134.04066,428
134.0879,15
134.20463,6
134.22476,7
134.34959,11
134.38079,12
134.61538,21
134.66797,5
135.08068,16
136.04316,415
136.05708,360
136.18035,10
136.20899,14
157.06256,22
168.01224,32
181.11801,10
207.0663,9
213.17597,7
240.0572,6
241.06232,47
241.08673,18
253.05916,31
254.10313,10
254.954,25

Name: HOMOCYSTINE
Precursor_mz: 269.062425
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
44.06376,6
47.00852,23
56.05166,246
56.06127,149
56.07869,10
56.09116,7
73.01503,12
73.02386,18
79.05554,22
88.02344,1000
88.0343,726
88.08425,8
88.25908,6
88.32877,12
88.50102,6
90.03808,174
90.05088,95
90.07287,5
90.12435,9
105.07328,25
105.0833,37
155.08361,20
184.03314,47
184.05695,24
193.05985,8
211.11132,22
225.03632,12
239.05654,13
241.07046,11
253.08629,6

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
43.01888,8
55.01739,30
55.03176,9
57.03361,59
57.04421,18
59.05058,13
61.02841,16
73.02898,23
73.03852,19
77.02186,8
85.02812,38
85.03855,20
87.04422,10
97.02897,19
97.04093,18
103.03968,22
103.0501,26
115.0375,77
115.04983,42
133.04838,245
133.06183,153
133.08977,8
136.01532,7
153.03867,1000
153.0539,481
154.04064,6
240.22984,11
240.24491,9
285.09129,18

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
41.03923,13
43.01885,53
43.02573,39
45.03412,19
45.04347,9
47.01429,10
49.02774,9
49.03852,5
55.01915,100
55.02761,86
55.03711,15
57.03456,190
57.04356,119
59.04954,29
59.0593,22
61.02827,31
61.03957,33
69.0343,93
69.04286,55
71.01346,27
71.03103,6
73.02857,104
73.03788,51
85.02804,122
85.04019,67
87.04407,36
93.05801,8
93.06767,8
97.0272,42
97.03882,29
99.04212,6
100.08753,6
103.03799,35
110.03395,12
115.03757,105
115.05056,49
133.04723,102
133.06497,35
136.01203,79
136.02716,38
153.03879,1000
153.0538,492
153.1032,9
183.17133,9
240.15203,5
240.23026,81
240.24908,70
268.09048,9
268.1049,11
285.0931,11

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 91
41.0384,50
41.04674,19
43.01753,195
43.02626,71
43.05409,59
43.06443,34
43.47388,9
45.03358,216
45.0426,132
45.18568,14
49.02913,9
53.01338,18
53.03023,6
55.01856,377
55.02804,268
55.06363,29
55.43557,8
57.03447,490
57.0435,319
57.07039,129
57.08028,62
58.07684,13
59.05038,37
59.06675,7
61.02943,115
61.03696,66
61.09696,12
67.0647,9
68.01251,22
68.02996,6
69.03341,192
69.04489,163
71.01173,238
71.02431,77
71.08669,58
71.09614,46
73.02837,113
73.03997,84
77.03703,32
81.00676,25
81.02766,8
81.0699,24
82.03809,34
82.05369,18
85.02768,132
85.04673,22
85.07745,19
87.04388,69
87.05997,21
93.00765,26
94.01604,16
95.08505,16
97.0284,42
97.04133,42
108.01597,17
109.07335,12
109.09788,11
110.03386,506
110.04729,236
110.07309,15
110.0873,6
110.17845,6
110.27085,7
110.37107,11
110.48141,9
110.90917,8
135.02681,56
135.06542,7
135.08988,22
136.01253,1000
136.02572,460
136.07362,12
136.16469,7
136.23507,8
136.84819,7
153.03911,295
153.0549,148
154.01911,15
154.04541,7
159.09676,12
161.10996,7
175.10556,13
182.07514,14
183.69841,5
193.11547,7
200.16201,9
207.08498,20
207.11412,5
212.10991,6
253.05314,13
267.11671,6

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
70.06539,16
70.07891,10
110.07066,15
110.08204,6
115.08728,198
115.10015,115
166.0584,7
176.08033,9
204.07206,5
221.10408,56
249.0979,304
249.116,172
249.15402,19
249.17741,5
263.11084,10
346.15153,5
363.17554,1000

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
70.06717,174
70.07734,88
83.07528,7
84.05822,7
110.07168,169
110.08668,53
110.11184,6
115.08657,1000
115.10031,437
115.15626,12
148.08843,18
166.06,84
166.07613,49
176.0813,107
176.1008,35
204.07684,40
221.10514,837
221.17766,20
221.19734,10
222.12086,7
231.10764,12
249.09914,846
249.17971,24
249.50283,7
249.8653,5
262.13233,8
263.11032,23
263.13465,21
345.17289,10
346.14874,28
363.174,121

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
41.04015,16
69.04437,6
70.06705,452
70.07695,230
70.11994,8
81.04539,35
81.05919,10
83.06264,40
84.04526,202
84.05778,80
86.06082,8
86.0726,16
93.04332,41
93.06017,12
95.06392,15
95.07535,12
96.04569,10
109.08151,6
110.07305,1000
110.13998,14
110.15162,5
110.18266,9
110.94393,6
111.05752,8
115.0868,186
115.10027,90
120.06946,12
121.04294,13
121.05384,14
122.06952,8
138.06496,14
140.05774,6
147.06908,9
148.08857,43
148.11196,14
160.08712,8
166.06206,23
176.08372,467
176.15231,15
187.06728,10
204.10144,29
205.13038,7
217.10548,7
221.10171,92
221.1204,70
309.22556,7

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
56.0508,22
67.05737,10
84.08171,1000
84.09301,568
84.14037,10
84.15532,5
84.51611,7
112.09244,12
130.08614,368

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
55.05604,34
55.06864,11
56.05124,123
56.06129,67
56.09083,5
70.04371,9
84.08214,1000
84.09277,494
84.14129,9
84.41072,6
130.08693,40

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
41.04032,49
42.03676,59
42.05068,12
44.05359,38
44.06121,65
54.03606,41
54.05127,15
55.05531,249
55.0696,87
55.08057,17
55.09602,5
56.05142,1000
56.06076,486
56.08995,20
56.11437,11
56.16645,9
56.20195,7
56.30456,5
56.45067,8
67.05658,94
67.06668,64
67.0838,6
67.27701,8
68.04873,10
82.06656,8
84.08148,449
84.09095,198

Name: AGMATINE
Precursor_mz: 131.1291225
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES: C(CCN=C(N)N)CN
Formula: C5H14N4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
55.03191,14
55.03948,11
55.05503,20
55.06792,11
60.05777,364
60.06666,162
72.0828,1000
72.09298,445
72.13761,18
72.34616,5
72.36033,8
97.07716,25
97.08849,21
97.2564,7
114.10319,258
114.11601,136
131.1293,159

Name: AGMATINE
Precursor_mz: 131.1291225
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES: C(CCN=C(N)N)CN
Formula: C5H14N4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
43.03078,26
43.04006,15
44.06147,5
55.03231,6
55.03955,7
55.0581,22
55.06533,27
60.05792,147
60.06708,53
60.08503,6
72.08237,1000
72.09314,415
72.13648,19
72.14798,10
97.07791,37
114.1026,43

Name: AGMATINE
Precursor_mz: 131.1291225
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES: C(CCN=C(N)N)CN
Formula: C5H14N4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
39.02485,264
39.03629,63
43.03197,497
43.03849,528
43.04778,99
43.07082,8
43.15623,9
43.25332,59
43.40822,13
44.05242,122
44.05906,98
44.0684,36
53.04421,6
55.03213,355
55.03945,260
55.07051,109
55.08082,30
55.90398,12
60.05812,114
60.07368,25
60.08457,6
63.02312,36
67.0779,21
72.0833,1000
72.09311,495
72.12699,24
72.13612,7
72.21644,16
72.25985,17
72.32189,19
72.35359,12

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
43.02014,174
43.02749,104
43.26487,10
44.05133,55
44.06621,14
53.40469,6
59.05089,26
59.06804,14
60.04618,152
60.06295,40
60.07381,8
60.08725,7
60.12496,9
70.02963,273
70.06168,10
71.93042,11
74.0369,150
74.04854,9
87.0575,252
87.06838,156
87.10736,8
87.6973,20
88.04081,649
88.05242,257
88.08987,10
88.14173,5
88.20544,6
98.02381,31
110.31589,5
116.03436,60
116.05432,30
129.67843,5
130.05198,442
130.80108,13
133.06031,494
133.07591,141
133.25645,8
158.04528,1000
158.0724,225
158.10944,20
158.25056,9
158.455,13
158.4901,31
158.7409,5
158.76572,8
175.05525,225
175.07234,208

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
43.01916,587
43.02977,294
43.05254,8
44.05008,50
44.34995,36
44.35691,8
59.04963,123
59.07604,8
60.05204,145
70.03036,279
70.04909,61
70.15457,8
70.4053,29
74.0254,847
74.03412,415
74.07304,8
74.08499,7
74.14483,8
74.16206,6
83.06992,175
83.10418,6
87.05871,214
87.07837,34
88.03983,1000
88.05266,525
88.08995,23
98.02532,169
98.06105,107
98.10331,6
99.00945,93
99.02168,76
103.05263,52
116.03543,129
116.05657,17
119.05934,151
119.09716,16
119.11612,7
130.05116,261
130.07086,88
131.08768,22
132.9287,64
133.06434,31
133.07616,87
134.37006,12

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
43.01931,1000
43.0289,384
43.03979,37
43.05478,15
43.35187,15
44.06132,186
44.07083,12
46.04166,31
58.07607,57
60.04895,71
60.0555,67
70.03157,164
70.06754,55
70.1111,5
71.01305,238
71.02775,76
71.04526,22
71.05945,7
74.03459,173
74.05809,25
74.07005,9
74.31008,15
92.0598,45
99.00586,145
99.03989,7
113.02196,8
127.08539,30
131.04776,72

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
45.03746,24
55.01872,10
55.42956,6
57.03724,6
60.04536,37
60.05748,16
69.03587,29
69.05595,6
70.03181,11
72.04613,132
72.05763,67
74.0258,174
74.03635,103
74.0729,10
80.06286,9
84.0485,11
84.06021,17
85.03004,82
85.04596,16
86.06008,7
88.07637,16
91.04603,6
91.0562,17
96.04609,8
96.15211,5
97.0469,10
98.07659,9
104.07082,10
105.05511,11
114.05678,96
114.07761,24
115.03755,54
115.05861,14
116.0713,8
124.0404,14
132.06695,1000
132.12577,14
132.14212,6
132.34685,5
133.04982,122
150.07683,299
150.09135,195
150.13859,6
151.1066,10
152.04666,5
160.08262,5
162.12821,25
178.07139,101
178.08651,93
179.12638,16
196.081,921

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 106
42.03486,49
42.0476,13
43.03194,8
44.05099,58
44.23436,6
45.03553,47
45.0496,15
45.22236,8
46.03027,56
46.03978,25
55.01911,54
55.03444,18
56.04981,68
56.06263,67
56.07302,7
57.03512,65
57.04542,16
58.03095,55
58.0414,34
59.05194,25
59.06266,19
60.04663,448
60.05578,216
60.07417,17
60.08736,8
60.16797,5
60.18953,7
60.22851,7
61.0315,19
61.03882,15
67.08648,11
68.0525,176
68.0694,30
68.24694,5
69.03624,74
69.0497,24
70.03264,22
70.04119,34
70.08191,9
70.49558,5
72.04603,1000
72.0567,484
73.03042,52
73.04187,48
74.02548,552
74.0353,193
74.06011,59
74.07589,25
74.12376,8
74.23441,16
80.05116,36
80.07219,7
83.01306,24
84.04767,45
84.05796,71
84.07007,10
85.02962,336
85.04169,133
85.06327,36
85.07691,6
85.18537,15
86.0612,130
86.07305,96
87.0452,18
87.05935,12
88.04125,27
89.06084,22
96.04502,174
96.06148,71
97.03206,33
97.04701,11
98.05936,21
100.03747,7
101.02472,11
103.03829,63
104.03483,65
104.05648,15
106.03129,20
110.08938,15
112.03819,59
112.06348,11
114.05785,290
114.06912,250
114.09653,10
114.77587,11
115.04176,88
125.02795,9
125.03961,13
125.07847,5
132.06575,613
132.08037,261
132.12681,6
132.57534,8
133.05143,70
133.06477,38
133.22831,5
142.04973,39
142.06362,20
150.07916,61
150.09107,47
152.04463,16
154.08491,10
160.05692,21
160.07733,9
178.07092,7
196.08152,123

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 91
39.03316,68
41.04076,608
41.06294,23
42.03516,536
42.04365,243
42.05734,17
42.07051,7
42.07763,6
42.28303,16
43.01983,493
43.02804,290
43.05478,76
43.0707,10
43.09579,9
43.32878,25
44.05206,599
44.05933,455
44.07573,24
44.09612,8
44.21619,17
45.03584,495
45.04258,321
45.05893,21
45.07992,15
46.0299,216
46.05329,14
53.05979,6
55.02079,204
55.02934,133
56.05188,143
56.06616,32
57.03507,401
57.04442,207
57.05839,74
57.07404,18
58.03156,179
58.04064,111
58.08656,7
58.09981,11
58.41808,17
60.04612,1000
60.05655,489
60.06876,65
60.09522,10
60.24886,5
61.03041,462
61.03976,254
61.06656,8
61.13951,6
61.18843,22
67.02975,28
67.05516,58
68.05245,285
68.06951,61
68.10636,6
69.05857,56
69.36921,8
70.03264,141
70.04119,181
70.06683,42
70.24491,15
71.02459,19
72.04671,600
72.05716,389
72.07687,34
73.04475,58
74.02554,224
74.03702,73
74.05552,5
74.30634,11
74.52105,14
78.39176,9
80.05057,74
83.0377,67
83.05649,17
84.04506,103
84.05741,74
84.07455,10
85.02859,245
85.05402,35
86.06012,106
86.08214,28
94.03095,16
96.04651,26
101.02459,45
114.05603,129
114.08077,24
153.0987,19
153.11582,9
180.15558,94
180.2023,10

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
45.03394,109
45.04463,99
45.06331,6
71.06824,26
72.08261,1000
72.0931,529
72.12712,12
72.25659,9
72.39859,10
89.08075,55
89.09996,24

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
43.03853,93
51.05855,44
55.07538,13
56.42453,39
60.9757,188
72.08344,852
72.0941,1000
72.11437,37
72.13258,15
72.29203,26

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 1
36.38731,1000

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
38.96371,10
43.01859,81
43.0296,50
45.03558,10
60.08228,346
60.09264,139
60.31429,9
60.32977,9
87.04512,572
87.05683,306
87.55572,6
104.07727,7
128.07339,10
131.07588,9
146.0942,17
146.11786,1000

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
43.02035,666
43.02745,307
44.06378,31
44.16374,7
45.0353,622
45.04461,218
45.05835,29
58.06688,55
58.07793,30
60.08268,306
60.09321,163
60.11369,7
60.15446,15
83.05989,30
87.04544,1000
87.05705,434
87.1367,14
87.1659,8
146.05998,35
146.11867,104

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
43.0191,508
43.02733,227
43.03733,35
43.0456,9
43.05478,9
43.39968,15
44.05039,144
44.05913,82
44.06871,10
44.11225,28
44.99857,88
45.03578,1000
45.04345,506
45.06887,64
45.07757,17
45.12657,6
45.49013,8
58.06751,219
58.08667,20
58.10174,7
58.19771,7
58.23228,10
58.34636,10
59.07385,72
59.08533,55
60.08343,409
60.10018,85
60.12134,6
64.9325,18
87.0459,29
109.41039,10

Name: THIAMINE
Precursor_mz: 265.1123072
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
Formula: C12H17N4OS+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
42.03531,5
81.04669,11
81.05728,9
122.07144,1000
122.08478,508
144.04788,229
144.06145,117
265.11327,23

Name: THIAMINE
Precursor_mz: 265.1123072
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
Formula: C12H17N4OS+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
42.03498,27
42.04377,12
81.04617,75
81.0572,40
122.07293,1000
144.04755,216
144.06143,106

Name: THIAMINE
Precursor_mz: 265.1123072
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
Formula: C12H17N4OS+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 40
39.02556,11
42.03545,529
42.04357,317
42.07041,9
52.01975,17
52.02709,8
54.03552,136
54.04471,59
57.07288,8
59.0617,10
65.05253,7
72.01445,7
73.01457,6
80.05062,167
80.06122,65
81.04592,1000
81.05737,476
82.04861,8
83.0609,10
85.01182,11
93.0435,7
93.05781,6
95.06112,17
95.07428,14
98.00715,6
99.02712,20
99.04228,5
105.04433,8
112.02244,6
113.0301,194
113.04326,112
114.03901,9
122.07085,753
122.08513,315
122.12885,9
126.03763,82
126.05143,47
144.0474,257
144.06183,135
150.0351,7

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
56.05298,23
56.06985,6
81.04756,6
83.06321,47
83.07563,20
108.0578,57
108.07239,25
109.04275,59
109.05552,43
126.06902,1000

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
39.02737,13
39.03525,11
44.06111,9
54.03843,71
54.05429,11
56.0529,351
56.06347,179
56.0752,32
56.09328,7
56.12778,10
56.15836,7
57.03794,41
57.05509,10
66.03952,30
66.05666,12
69.01366,5
71.02775,104
81.05007,338
81.05994,244
81.11007,6
82.0327,152
82.04477,93
83.06455,597
83.07573,320
83.1218,6
83.23121,13
83.42014,7
83.4294,7
108.05862,507
108.07295,280
109.04309,1000
109.05636,561
109.08086,66
109.12382,10
109.14547,6
109.20757,6
109.36571,7
109.38194,7
109.44127,5
109.46581,6
126.07189,733

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
39.0269,128
39.03979,25
39.06107,9
39.13929,18
40.03127,45
40.04667,5
44.01617,108
44.03805,6
53.01626,14
54.03843,1000
54.04647,529
54.08565,15
54.25558,11
54.48872,10
56.02546,47
56.0534,599
56.06284,270
56.10108,8
56.54419,9
69.0134,42
69.02347,52
71.02785,46
81.06314,36
81.07565,7
81.17267,9
81.27315,22
82.03277,12
83.06299,136
83.07488,67
83.09668,6
108.07004,31
109.04358,44
109.05509,68
126.07407,39

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
56.05352,11
60.08289,609
60.09349,229
60.11237,29
60.12466,21
67.05754,9
69.05921,12
84.08286,562
84.09313,316
84.14276,12
112.07733,7
130.08703,884
130.10083,467
130.14493,35
130.16017,15
130.17471,6
130.19978,7
130.31728,8
144.13988,30
144.16325,5
189.15984,1000

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
46.03955,7
56.05224,11
60.08346,122
60.09288,77
61.08563,8
67.05627,30
67.0742,6
84.08265,1000
84.09396,474
84.12984,47
84.14142,23
85.06545,13
86.0964,16
128.14133,22
130.08798,156
144.13771,44
144.15427,15
189.15616,10

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
41.0411,133
41.0547,25
42.03561,39
42.04422,28
43.02067,9
43.04378,28
44.05198,34
44.06421,12
45.0452,11
45.06002,36
46.03243,22
46.03947,36
53.04201,11
55.05666,89
55.06813,57
55.07856,9
56.05246,291
56.06065,219
56.08123,15
56.15401,5
57.07181,36
57.07934,18
58.06843,30
58.07676,13
59.07611,13
59.08441,7
60.08288,228
60.09331,99
60.11174,9
65.04035,36
65.05714,6
67.05684,204
67.06728,126
68.06652,10
69.05915,47
69.07391,15
71.08938,10
74.02596,56
82.06606,15
82.07856,11
84.08374,1000
84.14159,12
84.25454,6
84.27932,6
84.28945,5
85.06675,17

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
95.02635,6
98.98414,5
107.0723,10
107.08373,8
112.05095,1000
112.06377,493
178.06089,28
178.07805,18
195.00469,11
306.04979,186

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
45.03531,6
69.03513,7
69.04714,19
95.02472,9
97.02947,5
98.98506,22
98.99738,14
112.05088,1000
112.06375,517
178.06098,65
178.07708,37
195.00194,5
306.04835,12

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
41.04045,10
42.03553,10
42.04386,6
67.0299,22
67.04331,7
69.03598,35
69.04706,110
80.04945,6
80.06247,6
80.97621,17
80.98534,9
82.02812,8
85.03246,6
94.04073,89
94.05281,33
95.02493,224
95.03707,101
95.06048,7
98.98476,74
98.99723,31
105.04429,9
107.06177,18
107.0757,7
108.04337,6
112.0508,1000
112.06387,532
113.05838,6
119.06031,8
135.05729,13
135.07223,9
149.05782,10
150.06659,8
162.06521,7
178.06162,11
178.07335,9

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
57.04507,7
69.04415,6
71.01298,6
71.05185,5
73.0273,6
75.04583,9
117.06906,6
123.0778,9
243.08981,78
306.13577,6
359.13886,8
377.14697,1000

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 64
38.97884,7
43.02096,30
43.02727,44
43.03641,10
45.03547,99
45.04582,53
45.05652,31
57.03586,117
57.04572,53
61.0309,32
61.04932,6
69.03577,170
69.04431,120
69.06451,5
71.01348,35
71.0245,19
71.05113,70
71.06115,27
71.08604,12
73.02981,23
73.04169,20
74.06494,9
75.04488,36
75.05891,11
87.05853,17
91.05586,18
99.04423,81
99.05638,69
103.05265,7
117.05401,62
117.07339,12
147.10879,20
149.11756,10
155.06972,9
159.0943,36
172.0861,20
172.09949,31
174.10764,14
174.1203,22
193.09486,20
193.11827,17
198.06715,39
205.12073,21
243.08713,1000
243.10435,590
243.40265,10
243.43492,9
243.49367,6
243.56417,11
244.01338,9
244.04097,16
245.09595,12
257.07123,28
257.09899,8
285.09635,13
291.27255,9
316.12439,42
316.15711,9
331.19178,11
334.14142,12
341.11732,11
359.13372,109
359.15579,62
377.14621,993

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 86
38.96564,13
41.04037,71
41.05373,7
43.01945,242
43.02948,182
43.05492,105
43.06602,51
45.03579,318
45.04268,185
45.0775,7
53.04084,131
53.05068,81
53.06982,9
53.34611,8
55.02145,25
57.03541,432
57.04535,182
59.0619,19
61.03127,337
61.04055,228
61.26984,7
69.03476,270
69.04569,241
69.06737,12
69.17718,9
71.01413,38
71.05187,85
71.0613,64
75.04868,29
75.05696,58
81.03575,78
81.04688,54
99.04532,42
99.06665,7
130.06632,10
133.12394,12
145.07282,164
145.11327,15
147.09193,18
157.07557,37
157.10154,11
157.11897,7
169.07684,12
170.06805,50
170.09048,23
171.85797,5
172.08643,1000
172.1045,378
172.15313,6
172.17766,6
172.26367,11
172.35943,18
172.45525,6
172.62413,13
172.6682,8
172.82051,13
173.10385,20
190.09768,15
190.55635,6
197.09506,63
198.06639,902
198.08076,594
198.1177,44
198.15852,10
198.21723,12
198.70186,8
198.81944,5
199.09407,42
200.08654,182
200.15932,8
214.09398,47
216.07997,16
224.11457,17
225.07719,59
225.1062,6
226.05434,40
240.40733,23
243.08786,749
243.16422,6
243.29308,7
243.48281,6
243.86796,14
285.09701,26
285.14328,6
359.15505,44
359.19222,14

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
42.03475,6
43.04341,15
65.04108,6
81.08282,8
91.05565,379
91.06664,184
91.10513,7
107.0491,25
107.06989,5
109.06791,23
109.07753,20
117.07278,10
118.06603,30
118.07887,21
119.04929,358
119.06346,160
136.07637,1000
136.09099,525
136.14846,6

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
42.03496,11
59.07571,26
59.09172,8
65.04054,29
65.05146,21
81.07345,7
81.08253,9
91.05522,1000
91.06672,458
91.10506,17
91.11899,7
93.05629,6
94.06528,8
107.04959,97
107.06343,53
108.07878,32
108.09745,9
109.06739,15
117.05411,13
117.07324,5
118.06594,27
118.07884,28
119.04915,153
119.06331,60
136.07616,77
136.08984,75

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 61
39.03511,21
41.04114,40
41.04713,36
41.05605,8
42.03681,12
43.04215,9
51.02422,25
51.03496,15
53.04054,28
53.05703,9
55.01994,17
58.06564,29
58.08368,6
58.24795,7
62.01771,17
63.02504,51
63.034,31
65.04034,1000
65.05048,495
65.09512,7
65.18749,8
65.31083,5
65.43164,6
68.06311,15
70.02967,8
75.03876,14
76.04445,10
77.03963,433
77.05137,170
77.08733,7
77.49669,8
79.05571,139
79.06741,108
80.0516,15
82.08059,9
89.03896,23
90.04608,13
90.06035,13
91.05551,838
91.06679,408
91.11556,11
91.21829,6
91.36768,7
91.39064,6
92.06652,7
93.05625,19
93.07284,7
94.04208,40
94.06103,15
94.62145,7
102.05965,6
107.05002,323
107.06284,141
107.10537,5
107.33925,7
108.07132,7
111.04345,13
117.06077,14
118.08782,6
119.04835,42
119.07391,11

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
43.01678,8
57.03278,10
60.08057,200
60.09052,74
85.02758,41
85.03924,19
102.08995,29
102.10261,13
103.03795,118
103.05017,75
162.11016,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
41.03906,38
43.01805,411
43.02599,248
43.04157,22
43.05238,15
43.43849,6
44.05099,23
45.05719,28
45.06368,13
57.03318,185
57.04399,85
58.064,49
58.07649,26
58.08708,5
59.08154,17
60.0808,1000
60.09049,450
60.13123,17
61.02758,15
85.0287,684
85.07621,26
85.08731,12
85.12205,5
102.08959,483
102.10155,181
103.03828,788
103.10155,9
162.11007,305

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
41.03841,96
41.04594,38
43.01743,902
43.02601,416
43.05239,23
43.06011,7
43.14863,10
43.72099,11
44.04899,122
44.05815,36
45.0578,282
45.07141,49
57.03475,137
57.04298,137
58.0654,1000
58.07464,553
58.11565,11
58.23305,7
58.41859,12
59.07233,438
59.08328,192
59.11384,12
59.16998,6
59.48581,9
60.08036,538
60.09089,211
60.12269,8
60.1308,5
60.35464,9
61.02824,56
61.04016,25
61.05587,6
73.02557,17
85.02804,21
85.043,10
85.16053,11
85.17656,6
102.08846,165
102.1028,57
102.11854,7
103.03597,12

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
43.01678,8
57.03278,10
60.08057,200
60.09052,74
85.02758,41
85.03924,19
102.08995,29
102.10261,13
103.03795,118
103.05017,75
162.11016,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
41.03906,38
43.01805,411
43.02599,248
43.04157,22
43.05238,15
43.43849,6
44.05099,23
45.05719,28
45.06368,13
57.03318,185
57.04399,85
58.064,49
58.07649,26
58.08708,5
59.08154,17
60.0808,1000
60.09049,450
60.13123,17
61.02758,15
85.0287,684
85.07621,26
85.08731,12
85.12205,5
102.08959,483
102.10155,181
103.03828,788
103.10155,9
162.11007,305

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
41.03841,96
41.04594,38
43.01743,902
43.02601,416
43.05239,23
43.06011,7
43.14863,10
43.72099,11
44.04899,122
44.05815,36
45.0578,282
45.07141,49
57.03475,137
57.04298,137
58.0654,1000
58.07464,553
58.11565,11
58.23305,7
58.41859,12
59.07233,438
59.08328,192
59.11384,12
59.16998,6
59.48581,9
60.08036,538
60.09089,211
60.12269,8
60.1308,5
60.35464,9
61.02824,56
61.04016,25
61.05587,6
73.02557,17
85.02804,21
85.043,10
85.16053,11
85.17656,6
102.08846,165
102.1028,57
102.11854,7
103.03597,12

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
60.05715,27
60.0687,8
67.05282,13
74.02261,22
84.00033,11
84.07979,899
84.09055,402
95.04871,11
101.10472,35
101.12208,19
126.0895,50
126.1154,9
129.10169,1000
129.14126,48
129.15913,25
129.20921,8
130.08318,232
130.09725,133
130.29772,7
147.11217,166
147.13631,29
147.3041,9
153.10301,42
153.11864,18
154.08584,29
171.1139,28
171.14512,6
172.09257,138
172.11514,57
189.12042,239

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
42.033,39
42.04857,7
43.01636,69
43.02774,31
43.62462,9
56.04882,76
56.06184,20
60.04447,26
67.05656,12
69.06859,31
74.02515,5
84.08002,1000
84.09091,604
84.1269,29
84.13951,13
84.47553,6
84.58735,5
84.59696,6
85.06449,60
85.79061,5
86.09606,10
102.09124,48
112.07177,39
112.08982,6
129.1,211
129.11485,104
130.08493,145
130.10876,43
130.12503,7
147.11016,24
147.1481,6

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.18554,8
43.01889,158
43.03342,31
43.04314,11
55.05333,66
56.0495,323
56.05842,251
56.07721,16
56.08845,11
56.09682,7
56.21891,10
56.25402,16
67.06703,60
69.05715,45
84.08026,1000
84.09036,562
84.1151,47
84.1416,8
84.15646,6
84.23957,5
85.1077,6

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
117.04767,25
117.06088,26
133.05563,37
134.03949,38
135.07046,24
136.04208,11
164.03807,22
164.05263,34
168.03095,75
181.06405,1000
181.07956,622
181.13238,11
181.18111,6
181.73939,9
181.86964,6
210.04119,76
210.07006,30
227.07237,106

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 61
51.02694,65
55.05762,15
65.04371,124
65.06115,36
65.33049,13
75.02659,36
83.06709,24
83.07503,53
90.0373,126
90.05709,29
90.23827,8
92.05246,37
93.03695,53
93.05909,15
94.04385,59
94.06199,11
104.05239,72
104.06994,36
105.03645,26
105.06207,124
105.07458,87
106.04667,143
106.06121,65
106.37608,11
108.04799,78
108.07079,27
109.03299,9
109.04837,5
117.04831,531
117.06098,283
117.10594,8
117.85324,25
118.04038,10
118.055,32
118.0716,6
118.10835,5
120.05726,70
120.07278,19
122.04351,53
122.06843,18
123.0458,57
123.06865,13
133.05835,225
133.07926,49
135.07318,38
135.09638,6
135.34322,5
135.39362,6
136.04203,183
136.06182,71
136.08127,6
164.03526,134
168.02978,389
168.04817,117
168.6304,8
168.7682,5
181.06351,1000
181.08044,538
181.51371,6
182.20251,10
209.16884,65

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 74
51.03597,127
51.05888,7
55.05783,141
55.07556,30
55.52744,32
63.03837,332
63.06063,16
63.06984,12
64.0256,62
64.03383,150
65.04477,317
65.05269,382
66.05207,211
66.06282,118
75.02511,125
78.05121,351
78.0603,387
78.08486,14
79.05981,305
80.05387,129
81.0384,156
81.05733,32
82.07135,163
82.08039,169
90.03756,1000
90.0491,636
90.06518,123
90.10959,6
90.19537,75
91.04604,149
91.05968,64
91.09166,6
92.04286,122
92.07954,34
92.27306,12
94.044,203
94.06062,70
104.0531,796
104.07041,298
104.09141,26
104.11108,16
105.03639,62
105.05998,273
105.07552,136
106.05019,30
106.06853,116
107.05134,369
107.07608,66
107.10845,11
110.04159,77
117.04913,332
117.0626,195
117.08716,9
117.33569,7
118.05522,345
118.07547,72
119.05812,18
120.04585,87
122.03943,380
122.05297,184
122.21428,11
122.27972,16
123.03919,135
123.0648,27
133.05083,67
133.07393,8
134.06677,41
135.0946,123
150.02146,223
150.04706,83
150.07033,13
164.07934,12
168.03542,44
168.05121,60

Name: ADENOSINE-5'-DIPHOSPHOGLUCOSE
Precursor_mz: 590.089476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N
Formula: C16H25N5O15P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
59.06229,6
119.03343,7
136.06132,51
136.07574,18
348.0677,15
348.08924,12
428.03837,1000
428.32067,5
428.45568,7
428.60925,6
428.75023,5
498.81517,5
549.90361,8
590.08921,57

Name: ADENOSINE-5'-DIPHOSPHOGLUCOSE
Precursor_mz: 590.089476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N
Formula: C16H25N5O15P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
45.0353,7
59.05131,15
133.08815,11
133.0996,15
136.0617,433
136.0759,183
137.0658,5
175.11204,13
200.12437,5
216.02151,8
237.15288,11
250.08703,14
265.14616,13
269.16051,10
307.16762,6
335.23802,11
348.06931,139
359.18386,8
360.8712,9
428.03735,1000
428.14852,8
428.34248,7
428.4057,10
428.47075,7
428.54388,9
428.58047,10
428.92337,7
429.03998,30
429.07637,12
429.16407,6

Name: ADENOSINE-5'-DIPHOSPHOGLUCOSE
Precursor_mz: 590.089476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N
Formula: C16H25N5O15P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
45.04467,7
59.04961,58
89.05808,21
91.05367,11
97.04654,10
99.04383,70
115.09957,19
136.06217,1000
136.07598,559
136.20844,6
136.52547,9
137.70903,6
138.28086,8
200.159,11
212.03554,7
216.12854,8
258.21141,19
259.05802,6
301.53185,5
312.04838,31
330.06439,7
348.0684,123
348.09051,82
352.14742,11
380.58281,5
427.07048,6
554.18745,23
589.38939,15
589.41516,11

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 606.084429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
152.05844,163
152.07173,99
248.09826,8
364.07495,8
444.03252,1000
444.33475,6
444.5126,5
445.03026,15
445.04915,12
445.38893,5
606.08988,42

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 606.084429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
59.0533,8
87.04422,9
97.0483,6
99.04681,8
99.05798,12
101.06295,8
115.07911,9
115.09003,13
152.05847,1000
152.07377,550
152.13464,5
152.21948,7
153.05919,9
248.07859,16
267.10258,9
273.1745,13
346.05229,6
365.13958,5
407.29993,12
444.03096,495
445.02856,16
483.70527,6
560.70329,10

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 606.084429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
91.05542,21
97.033,32
97.04458,36
99.04426,44
99.06123,13
101.0598,8
102.10326,5
105.0333,9
135.02852,11
152.05838,1000
152.07378,439
152.12221,13
152.1422,6
152.23272,6
153.07804,9
214.92619,6
214.94146,9
226.56761,9
248.10376,15
393.11361,15

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
41.04042,17
44.05111,48
44.05883,27
69.07127,103
69.0814,70
86.06257,8
86.09731,1000
86.10826,655
86.14586,42
132.10273,24

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
41.03995,452
41.04835,156
41.36577,9
43.05738,23
43.07255,8
44.05085,488
44.05961,220
44.12117,18
45.04455,49
53.04165,17
57.05825,178
57.06931,84
58.06753,72
58.08308,17
59.05383,24
59.0728,6
69.02366,12
69.07085,573
69.08171,253
69.09959,16
69.16808,11
86.09673,1000
86.10945,507
86.15611,6

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
39.02405,204
39.04588,18
39.92803,21
41.04041,873
41.06026,36
41.07351,16
42.03442,177
42.05699,11
43.05666,70
43.06349,88
44.05175,1000
44.06496,196
44.07456,41
44.10729,6
45.03532,610
45.04697,112
56.05017,597
56.06115,198
56.14042,19
56.15847,31
57.02226,60
57.06033,318
57.06835,252
57.13923,10
58.06708,122
58.07591,113
58.08644,10
58.09934,11
70.06434,298
70.08428,72
70.09593,14

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
41.03872,39
41.05849,5
43.02046,144
43.03372,21
43.0451,6
45.0349,480
45.04437,266
45.06316,16
45.09185,12
45.15719,7
45.58711,5
68.0512,67
69.03554,575
69.04747,351
69.08217,10
69.17182,16
69.43216,7
86.06267,374
86.07319,228
86.18931,6
87.04555,1000
87.05707,562
87.09487,12
87.13709,6
87.24418,17
87.30911,9
87.34158,18
87.44545,6
87.48452,6
87.49428,8
104.0723,96

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
41.04081,369
41.0483,163
41.06296,14
43.01968,541
43.02879,215
43.34557,10
44.99891,79
45.00873,33
45.03553,1000
45.04351,459
45.0711,16
45.1175,17
45.23428,6
68.063,46
68.07514,8
69.0352,536
69.04526,239
69.07031,14
69.08804,10
69.31814,16
87.04547,229
87.0574,89
87.07585,12
87.45528,6

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
39.02484,575
39.0338,458
39.0486,67
39.06162,22
41.04094,512
41.04728,395
41.05627,82
41.06538,11
43.01878,756
43.04128,104
43.05046,16
43.08689,18
44.06867,34
45.00052,132
45.01486,24
45.03544,1000
45.04286,558
45.05917,37
45.07083,35
45.11474,64
45.25979,57
69.05916,28

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
42.03535,275
42.04858,57
42.05757,11
56.58692,6
60.04641,1000
60.0557,545
60.08802,14
60.09804,8
60.17888,13
60.21005,14
60.32011,6
70.03026,137
70.04727,32
70.06461,67
71.13618,11
76.05394,22
88.04242,105
88.0525,84

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
42.03621,345
42.05067,91
42.06194,7
43.02044,219
43.02575,92
60.04788,1000
60.08254,16
60.51631,21
88.054,71

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
42.03497,1000
42.0468,187
42.05518,28
43.02038,268

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
67.02846,9
69.04447,50
69.05449,21
71.0251,5
71.03409,9
94.03981,30
94.05936,5
95.02357,236
112.03416,7
112.04842,1000

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
40.01843,51
40.03133,10
42.0344,52
42.04174,38
52.01863,81
52.02693,65
67.02857,89
67.04055,26
68.01285,157
68.02392,68
68.04017,7
69.00475,11
69.04344,211
69.05629,98
69.08743,6
71.02591,12
71.03409,17
94.03958,182
94.04984,110
94.30844,5
94.51172,7
95.0224,1000
95.03355,441
95.08587,14
95.09713,6
95.24449,7
95.39138,5
112.04893,275

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
40.0187,660
40.04217,23
40.05224,9
42.035,402
42.0579,20
42.07364,6
42.16815,8
42.65923,14
43.02895,163
43.04138,52
44.01293,38
52.01849,1000
52.02732,633
52.05687,27
52.1504,7
52.88579,14
67.02808,303
67.03908,126
68.01272,390
68.02219,156
68.04117,18
69.00789,142
69.0445,47
69.05946,18
71.02401,56
95.02237,378

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
70.07167,304
70.08248,169
87.09788,23
87.11943,6
98.06957,9
113.07681,414
113.0909,173
113.13463,6
114.05973,41
114.07436,16
115.09298,134
115.10625,66
115.13139,6
116.07507,85
116.08992,38
136.11719,7
141.07173,23
141.09178,14
159.08347,1000
159.16142,5
159.19955,6
159.34707,5
159.97336,6
176.10539,22

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
43.05926,6
69.05528,6
70.07202,1000
70.0825,463
70.11536,18
70.12573,6
70.29704,5
71.07637,10
71.08538,8
86.06544,37
96.05942,17
98.06911,10
113.07728,354
113.09054,170
113.13458,5
114.06151,34
114.07394,25
115.09577,14
116.07986,12
142.05514,8
159.08425,53

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
41.04386,34
41.05824,9
42.05044,15
43.06026,100
43.06884,42
44.01986,7
44.05697,11
53.04465,37
53.05945,16
54.04876,20
68.05658,14
68.06547,10
69.77911,6
70.07203,1000
70.08183,470
70.11573,14
70.8513,6
99.05173,9
99.06188,12

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
52.02184,16
59.05022,28
95.02504,38
112.03412,18
112.05192,1000
112.06428,609
112.10824,16
112.2367,7
112.33245,14
112.35088,11
112.37976,5
112.47247,9

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
57.04546,9
68.02636,13
69.04763,7
73.03905,21
75.04672,34
75.06603,8
95.0268,28
95.04495,9
112.0521,1000
112.06472,622
112.12283,11
112.37196,7
112.47248,9
112.51707,5
112.69002,6
115.03827,10

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
42.04632,7
51.02465,8
57.03587,21
67.03275,9
67.04128,18
68.01636,34
68.03503,9
69.04686,101
69.06353,19
71.02493,28
73.03373,15
85.02903,18
94.04195,226
94.05175,145
94.07855,7
94.22361,13
95.02541,417
95.03652,211
95.12627,5
107.07731,6
112.05113,1000
112.0651,435
112.10535,17
112.36195,13
112.49699,8
112.51743,6
112.88191,7

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
57.04746,6
59.06179,8
137.04602,1000
137.05892,475
137.12142,6
137.21132,7
269.09787,8

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
55.01902,15
57.03508,12
71.01249,6
94.04109,12
97.02897,11
115.04139,6
119.03608,11
137.04566,1000
137.05934,476
269.09773,10

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 40
45.03549,21
45.04579,6
55.01935,29
55.03082,49
55.04422,20
57.03478,42
57.04376,21
61.03307,12
61.04093,16
65.01405,7
67.04352,18
69.03617,21
69.04413,17
71.01556,18
71.02664,10
77.03902,8
82.04105,34
82.0519,21
85.02885,9
94.04015,131
94.0509,62
110.03531,226
110.04898,104
110.07338,6
119.03536,149
119.0488,68
120.01824,9
132.06762,12
137.04614,1000
137.0612,408
137.12019,5
137.19294,6
152.0521,11
184.03724,5
189.14148,9
189.15521,12
212.02707,9
225.03866,34
225.06367,11
226.04512,5

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
43.0299,7
44.06174,22
53.03775,136
53.06265,6
54.82105,17
55.01711,225
55.02829,70
55.04015,6
56.04855,10
58.06575,25
62.94083,53
68.05024,106
68.05978,105
69.03368,32
72.04405,97
72.05999,25
73.02786,56
73.04213,27
86.05976,1000
86.07046,680
86.09565,139
86.11522,50
86.20548,5
86.32246,7
86.34123,7
86.40582,11
86.56093,18
86.91044,7
87.00117,7
87.0271,8
96.04292,72
96.05504,41
97.02999,26
98.09705,69
98.11783,17
103.95447,30
103.96866,21
114.05367,496
114.06668,407
114.1225,7
114.27929,11
114.29971,10
114.87357,6
115.03822,21
115.12029,51
132.04954,18

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
39.02477,19
39.03123,59
41.03849,165
41.05146,28
43.05453,167
43.07583,10
44.02482,20
44.05065,121
44.0733,7
45.0452,42
53.03889,242
53.05107,112
53.08037,8
55.01763,1000
55.04263,20
56.05113,152
56.06558,46
58.0857,9
58.11083,9
60.05185,47
68.04962,512
68.06859,79
68.48345,13
69.03372,66
70.09176,7
72.04535,125
72.06542,22
73.0334,83
73.04822,33
86.0599,570
86.07706,135
86.0942,91
86.11946,7
96.05512,90
114.053,139
114.07187,42

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.03853,258
42.06209,31
43.01687,598
43.02759,215
43.03735,29
45.03382,637
45.04691,118
53.04999,615
55.01775,1000
55.03482,169
55.05421,17
58.06579,835
58.08163,174
68.04987,320
68.06668,66

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
67.0665,7
78.03578,10
92.05069,31
92.06349,15
94.06637,80
137.07176,1000

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
41.04035,17
41.04923,5
42.03644,21
42.04848,6
51.02435,14
51.03678,7
53.04039,49
53.05021,21
65.04081,32
65.0505,15
66.03477,9
66.06003,5
67.05643,60
67.06683,33
68.05077,13
68.0608,6
77.03906,8
78.03624,169
78.08179,7
79.04335,16
79.05375,8
80.05149,44
92.05033,363
92.0622,175
93.05801,49
93.07108,19
94.06619,1000
94.07865,539
94.11747,56
94.14248,10
96.04458,15
106.03023,25
108.04485,23
108.0581,11
109.07539,21
109.09093,8
110.05996,16
110.07097,8
119.07782,6
120.04289,16
120.05734,5
137.07145,681

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 91
39.02443,165
39.0325,95
39.0436,11
40.03398,13
41.04066,361
41.04893,195
41.07435,8
41.22928,6
42.03571,236
42.04384,153
42.07073,5
42.78827,6
44.01317,11
50.0238,19
50.03376,6
51.02481,632
51.03371,285
51.0709,8
52.01981,26
52.0337,588
52.04187,372
52.05971,30
52.07174,28
52.97485,8
53.004,6
53.0405,871
53.04989,404
53.07903,26
53.13528,7
53.16602,19
53.23954,10
55.05546,16
64.04208,21
65.0408,910
65.05072,464
65.08332,30
65.09251,15
65.37273,12
65.76101,7
66.03556,232
66.0479,193
66.05768,68
67.05562,275
67.06698,89
67.41974,6
67.43115,6
68.0517,53
68.06058,20
68.41627,8
77.04012,70
77.05926,18
78.03531,820
78.04667,484
78.06845,45
78.08131,31
78.09193,15
78.1591,7
78.21118,6
78.22653,9
78.31568,10
78.57454,7
79.02523,10
79.04339,1000
79.05368,420
79.10129,13
79.11105,5
79.19755,6
79.21307,6
79.27812,9
79.31774,7
79.49131,6
80.05105,199
80.06289,107
92.05115,629
92.06358,335
92.11037,8
93.05836,477
93.07032,238
94.06678,458
94.07814,262
94.11788,13
94.86507,6
95.05114,12
103.02783,54
103.04886,10
104.03567,23
104.05632,7
110.06021,19
117.06534,12
118.05078,9
119.07362,12

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
73.03026,20
73.03927,9
117.0563,14
119.03647,14
136.06263,1000
136.07612,565
136.13837,10
136.19222,6
136.54666,6
136.76514,6
137.07891,8
167.10834,7
252.11213,140

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
43.05481,5
45.03639,15
45.04485,20
73.03111,76
73.05065,13
119.05534,19
136.06284,1000
136.07601,570
136.12295,24
136.13811,9
136.28604,7

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
45.03646,77
45.04993,14
57.03753,31
57.04517,22
73.0299,148
73.04481,48
92.02455,43
92.04682,11
94.05797,17
109.05408,38
119.03634,280
119.04891,155
119.07502,12
135.6944,12
136.06246,1000
136.07648,593
136.12041,18
136.13598,9
136.22432,6
136.2333,6
136.32638,8
136.34681,7
136.48082,6
136.78952,6

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
53.03949,23
53.05105,12
59.06132,9
81.03475,1000
81.04555,576
81.09448,7
81.22848,6
86.11716,10
113.03532,12
113.04721,10
116.05304,8
117.09079,18
117.11111,8
124.07761,8
151.09433,10
193.0615,13
197.03356,7
268.12305,6
291.99017,9
292.25062,9
292.26959,7
294.65977,8

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
53.03977,41
53.04969,16
59.04912,23
59.06182,10
81.03414,1000
81.04543,454
81.0918,5
100.08873,6
102.06112,5
109.10106,10
113.03607,27
113.0465,22
162.13198,6
162.14477,7

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
38.96342,8
39.04132,5
53.04016,182
53.04925,97
55.01961,6
57.07302,14
57.08118,18
59.04994,7
59.06172,9
77.03963,15
81.03446,1000
81.04484,507
81.08194,13
81.09406,6
113.03395,34
117.06837,8
122.06336,11
129.88913,20
129.91104,18
129.9273,8
169.1032,6
173.12591,6
185.10934,8

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
55.03948,30
80.94821,33
97.01248,29
97.03055,1000
97.0431,545
97.17743,10
99.04338,41
99.05914,42
99.11838,5
99.42229,7
100.06852,37
107.08517,54
153.0428,254
153.08252,8
195.00662,53
199.09895,26
213.01744,67
213.05405,13
247.08243,91
247.11802,24
348.21875,23
353.80561,8
365.04098,32

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
45.0425,93
59.04977,103
59.0678,26
69.04715,25
89.16693,10
97.02861,1000
97.04148,455
97.07633,12
97.89407,20
99.04294,270
99.07515,10
100.04456,92
136.01545,67
147.61482,9
153.0408,606
197.14701,9
209.08098,23
269.22461,41
287.08778,67
287.11621,20
310.71872,96
359.66654,37

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.04028,435
41.04789,157
41.06042,19
41.07652,7
69.03572,139
69.05217,20
69.3275,11
97.03093,1000
97.06741,17
97.08094,11
97.18026,9
97.24878,17
99.04599,56
99.0665,7
124.08565,34
124.11243,17
136.03416,39
153.04109,79
153.06826,25
192.07168,21
279.05705,12

Name: FLAVIN ADENINE DINUCLEOTIDE
Precursor_mz: 786.1644107
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Formula: C27H33N9O15P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
136.06138,11
281.10226,65
281.13759,20
348.07355,1000
348.22094,15
348.25344,26
348.27228,7
348.35659,22
348.39484,16
348.47916,6
348.52457,9
348.62192,5
348.72137,9
349.04365,25
349.1071,13
349.38791,13
349.89473,14
354.42682,11
359.14036,25
367.90124,88
367.94149,22
367.97141,6
394.28948,25
439.10391,339
439.69043,12
440.06507,8

Name: FLAVIN ADENINE DINUCLEOTIDE
Precursor_mz: 786.1644107
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Formula: C27H33N9O15P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
44.02452,7
99.04243,19
124.08548,8
136.05944,193
136.0789,89
348.07163,1000
348.3836,17
348.60229,7
348.78071,9
349.06877,11
359.14704,6
396.0908,18
401.1712,27
428.02915,21
428.06246,10
439.10139,276
439.17676,10
439.22036,10
439.32185,7
440.10802,38
440.15255,10
535.11522,15

Name: FLAVIN ADENINE DINUCLEOTIDE
Precursor_mz: 786.1644107
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Formula: C27H33N9O15P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
82.0463,19
89.07391,20
97.031,26
97.05013,10
99.0423,6
117.10288,17
127.08753,10
136.06403,1000
136.13652,10
136.24971,5
137.05986,31
200.10008,17
222.14111,29
242.08016,8
250.09077,27
250.12059,21
252.11403,18
256.10225,10
262.08145,8
262.09833,9
267.08128,16
341.13069,30
348.07071,308
348.69975,5
349.12815,6
359.13067,60
359.16849,13
396.10201,12
396.12648,12
403.06814,21
421.08074,25
421.12361,10
422.07061,5
422.12968,6
428.03751,28
428.06192,19
439.10174,513
439.34954,12
439.37283,8
439.58816,6
439.65694,8
439.80873,7
439.96302,8
439.98947,6
440.10896,17
440.30946,19
453.43214,6
517.11884,8
535.12087,23
535.17001,8
536.14051,7

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
70.06698,1000
70.07679,470
97.07702,6
115.087,43
115.10055,20
116.07124,403
116.08361,191
133.09732,22

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
43.05556,9
70.06697,1000
70.07674,486
116.07269,17

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
41.04006,23
41.04822,11
43.05594,105
43.06429,47
44.05049,6
53.03962,21
53.04926,9
57.03493,6
68.05124,32
68.06262,17
70.0669,1000
70.07683,459

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
59.0533,24
97.03183,12
108.04808,7
117.09347,19
138.05717,13
186.08052,76
186.09527,56
193.1409,6
204.08816,1000
204.10428,485
204.16208,11
229.64879,6
271.208,10
329.25432,6
405.007,12
405.03172,8
508.10892,6
519.2463,8
590.9254,7
591.2808,5
598.94393,7
599.44379,6
599.94341,11
599.9737,8
607.45912,16
607.9589,17
607.98378,17
608.09725,11

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 61
59.05231,86
59.06317,57
59.26986,10
60.04853,77
60.06434,22
76.07971,23
76.09772,9
84.04904,7
84.05854,15
87.04754,8
89.06264,23
96.06169,11
97.03533,13
98.06092,24
98.07808,30
101.09578,16
115.08017,18
115.09395,23
117.09059,90
117.10883,36
126.05608,74
138.05741,62
138.07082,45
144.06617,103
144.08139,45
146.14251,5
161.14018,8
168.06853,88
168.0817,65
175.13459,46
175.15487,44
186.07933,562
186.29539,9
197.12862,23
204.08789,1000
204.10457,530
204.16277,11
204.36122,9
204.58081,8
204.62405,5
205.09256,9
205.10729,11
205.38494,5
215.12607,28
233.17864,8
262.69683,5
263.69474,11
286.14293,17
286.16042,17
347.6123,16
395.22322,23
395.26396,7
399.25554,16
407.29219,10
415.25444,9
482.39137,6
508.47819,6
559.28771,14
591.35537,13
598.30627,9
607.28516,8

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 75
41.04195,14
43.02224,27
43.02868,39
43.07883,7
55.02018,37
55.03585,5
57.03793,74
58.05626,5
59.05316,233
59.06391,257
59.08271,12
59.43967,10
60.04887,367
60.05653,238
60.06664,58
60.07786,13
60.2422,6
68.06483,29
80.06745,19
89.0627,245
89.07512,108
89.08972,11
96.04582,137
96.06212,45
97.03088,94
97.04124,39
98.06117,241
98.07887,57
98.09877,7
99.05096,10
99.0959,39
108.04775,27
108.05886,22
109.03093,60
109.05435,8
117.10846,49
126.05829,233
126.07134,194
126.11983,7
126.27207,11
127.04001,200
127.05567,98
127.10515,12
127.39914,11
128.08643,18
138.05715,595
138.10545,11
144.06716,1000
144.08138,539
144.11451,22
144.35743,7
144.93538,6
145.06091,6
148.85203,14
156.06473,19
168.06634,264
168.08438,197
168.10045,28
168.13545,7
186.07875,674
186.14823,5
186.25729,6
186.46126,8
198.3607,12
204.08643,75
204.36011,5
221.13102,26
221.15032,54
234.18762,12
326.14362,18
326.18413,8
343.11136,39
343.1495,18
437.17383,8
450.83227,6

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
44.05198,54
44.0589,53
44.99002,9
46.99665,34
47.0108,8
56.05187,463
56.0601,286
56.09983,6
56.26016,5
71.99098,8
73.01263,71
73.02156,41
74.09672,14
90.0381,1000
90.04873,440
90.09901,9
90.22916,7
100.02259,136
100.03551,95
100.12575,19
101.01848,19
118.03305,64

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
39.02445,19
41.04049,8
41.04902,17
44.05109,289
44.05955,154
44.98078,123
44.9919,53
45.00262,8
45.03527,8
46.99676,480
47.00486,260
54.03579,51
54.04496,17
56.05144,1000
56.06022,598
56.09059,26
56.09959,15
56.24462,9
70.06409,8
71.99216,95
72.00195,48
72.08238,37
73.0122,186
73.0219,81
74.09701,28
90.03987,290
90.0503,280
90.07516,17
90.08984,7
100.02179,357
100.03391,192
100.24573,8
101.00591,78
101.02052,31

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
41.02882,18
41.04068,47
44.0517,295
44.06089,145
44.07312,13
44.08654,9
44.98108,833
44.98907,463
45.0162,22
45.02554,12
45.10202,5
45.10758,14
46.99698,1000
47.04389,6
47.27069,8
47.50751,7
54.03469,299
54.04537,100
54.06404,13
54.07335,7
56.05152,482
56.06735,116
56.07786,20
56.48655,9
56.60473,17
57.99085,51
58.99571,54
61.60465,15
71.99158,116
72.00273,46
72.01522,9
73.01204,237
73.02101,175

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
42.04593,6
70.03089,42
70.04135,29
80.97572,16
83.08804,7
83.09746,15
88.04102,1000
88.05153,445
88.09957,7
88.38546,11
88.42899,6
100.9765,11
186.0139,40

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
42.03673,99
42.05119,21
57.08405,30
58.06814,54
58.08245,14
60.04422,11
70.0306,591
70.0412,300
70.06117,15
70.07572,12
71.07139,25
71.10918,8
88.0404,1000
88.05189,327
88.08856,13
88.09929,7
88.14168,6
93.07105,16
99.96204,29
99.98358,13
100.9641,11
109.03068,15
118.06436,25
128.14093,17
130.1774,18

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
41.04513,54
41.23645,10
42.03582,1000
42.04383,611
42.11613,9
42.16554,25
42.17335,8
42.28122,8
42.68636,25
43.21206,19
44.05002,90
44.06114,41
44.99841,107
45.01218,25
45.02613,7
51.73908,6
51.74658,10
56.05464,14
56.06244,36
58.93438,26
59.94292,66
59.95245,54
59.96312,12
70.04356,80
80.97565,113
80.98986,75
81.00751,9
81.07025,100
81.08885,40
88.03944,66
93.65037,13
95.09834,37
98.98417,185
99.0041,60
106.0865,23
124.11628,46
124.12788,67

Name: SPERMINE
Precursor_mz: 203.22355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
34.96414,12
40.68271,16
51.73658,17
72.09437,153
84.08285,138
84.10458,24
95.06135,92
95.08155,29
107.26364,10
112.1139,544
112.12543,492
112.15502,12
112.18447,19
112.39067,50
112.54176,12
112.81471,21
129.13919,966
129.15294,592
129.18844,19
129.29881,11
129.34105,42
129.93165,25
129.95531,8
129.97919,20
137.70911,5
150.09502,104
161.0589,78
167.12615,110
185.05774,89
203.10088,124
203.12579,148
203.1531,92
203.18474,209
203.22349,1000

Name: SPERMINE
Precursor_mz: 203.22355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
58.06651,253
58.0811,107
58.09472,11
72.08566,29
72.16225,8
84.08278,150
84.10372,22
84.11431,5
84.17472,21
84.19385,11
85.02864,63
98.06027,101
98.0967,6
102.10879,33
112.11203,1000
112.12587,481
112.16622,13
112.22864,16
112.24414,9
112.29236,6
112.37225,15
112.42748,12
112.46067,7
112.53665,25
112.61552,18
126.10238,14
129.1417,121
129.15265,197
129.1683,31
129.18467,7
129.21571,5
144.06341,35
144.87963,19
145.05076,52
145.07363,55
146.94002,6
158.08347,64
158.0959,78
163.09829,19
167.10339,57
185.06693,23
203.11465,15
203.14436,50

Name: SPERMINE
Precursor_mz: 203.22355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
40.02139,110
40.33328,19
41.04079,65
41.05592,14
42.03494,91
44.0539,37
44.07058,7
55.05747,144
55.06599,114
58.06834,132
58.08375,41
67.02087,33
67.02938,84
69.69422,27
70.0682,49
72.09284,71
84.08349,1000
84.11734,26
84.31813,5
84.35029,16
84.71755,16
85.04089,58
85.08281,54
91.05483,131
91.07813,31
97.35155,7
112.11751,57
112.13671,16
131.11466,12
133.10001,100
133.12374,29
133.13977,9
197.6156,7
201.81426,14

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
81.08812,11
82.05778,35
96.04861,29
97.03453,140
97.04803,79
98.98927,29
100.09865,34
110.04082,493
110.05365,182
110.32486,9
127.0689,1000
127.08217,625
127.12853,17
127.26613,19
127.28965,15
127.30533,17
127.47049,5
128.05358,100
128.07928,24
169.07542,41
169.09644,11
187.70088,7
188.05421,47
188.06819,75
205.07896,39
205.2362,8
206.06243,397
206.07763,287
206.61746,13
206.65242,10
224.12049,6
240.2516,21
303.04937,27
304.0289,8
305.06194,9
321.06245,26
321.33628,8
322.05002,348
322.14051,6
322.32232,74
322.35717,11
322.55227,27
339.07263,276

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
55.03406,27
57.07895,24
57.08675,44
58.11291,9
59.06747,37
73.03508,22
81.10063,11
84.06264,49
97.03574,796
97.04677,317
97.06983,53
97.08664,32
97.10739,28
97.28536,11
101.08286,76
101.11986,5
108.09236,52
108.11335,17
108.13503,7
110.04335,1000
110.05469,824
110.09615,12
110.30663,7
110.62436,12
111.13284,66
126.47243,8
127.06957,458
127.12512,11
127.17243,5
127.23869,6
128.05263,107
128.07117,40
135.14614,12
140.04951,29
152.05604,27
152.08298,6
188.05144,59
188.0777,53
188.48847,13
191.63124,13
198.09518,32
198.12542,11
206.05967,111
206.08834,26
206.41272,16
207.08822,20
224.0792,45
224.11011,24
230.10069,23
304.31276,12
322.09059,28

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
41.04542,158
41.06038,41
55.03815,135
55.06064,31
55.07274,24
57.07695,94
57.08998,32
69.04125,61
69.05235,77
69.06394,8
69.0771,60
69.08772,32
71.03271,30
79.06167,64
79.07637,38
82.07044,11
94.0482,25
97.03519,223
97.0478,221
97.05973,34
97.07312,6
97.2342,11
97.24839,10
98.17505,7
99.05071,17
109.06929,7
110.04211,1000
110.05482,440
110.09506,13
110.16799,11
110.19714,12
110.26284,7
120.03022,22
122.05523,60
122.0712,12
151.04788,16
152.0488,14
152.06682,8
188.07297,39
223.50189,9
269.11532,16

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
135.02982,16
135.04586,10
152.05713,1000
152.07194,508
346.05588,643

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
110.03567,7
135.0315,13
135.04636,7
152.05689,1000
152.07203,510
346.05092,9

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
69.03611,19
97.0304,7
98.98407,28
99.00048,10
107.03686,7
109.05042,23
109.06661,7
110.03578,126
110.04885,77
134.04492,13
134.06393,7
135.03046,356
135.04421,159
152.05684,1000
152.07212,465

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
88.28231,6
134.02818,645
134.0404,346
134.06834,16
134.78512,5
135.04747,15
136.04246,24
136.06364,1000
136.10147,34
136.12118,10
136.18421,9
136.43207,11
136.44857,8
232.07723,14
232.09166,30
249.96168,13
250.07426,446
250.09371,261
250.13203,8
250.24744,6
250.42338,6
250.73142,6
325.21107,10
325.22987,6
385.01137,25
385.05696,21
385.12862,395

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
59.05035,31
59.06802,9
88.02284,118
88.03818,60
94.05126,22
97.02871,32
102.07051,9
118.03047,21
134.02778,1000
134.04151,543
134.07264,19
134.10802,5
134.3095,5
134.49078,6
134.57937,17
135.46777,10
136.06146,774
136.07681,358
136.26801,6
172.06318,6
232.06332,31
250.07281,71
250.0967,38
299.20761,8
342.20938,10
385.12512,7

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
81.09222,13
88.02436,968
88.03508,707
88.05796,26
88.07348,16
88.13545,8
88.16703,9
88.18439,10
88.22419,29
92.02553,12
97.0333,17
99.04376,132
99.05989,106
99.08753,9
134.02775,319
134.04387,241
134.06926,14
134.09212,9
134.10017,20
134.25734,17
134.85774,11
136.06273,1000
136.14402,8
136.3306,10
136.59445,8
136.72038,5
196.49414,8

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
84.04989,7
96.0484,5
97.03531,29
97.04714,15
99.0884,6
126.07675,14
138.06019,13
138.07496,7
144.07085,9
168.06806,31
168.08814,15
175.14115,10
175.15565,12
186.08218,63
186.09743,47
204.092,1000
204.10818,561
204.16625,12
204.18726,6
204.61907,6
205.09691,7
213.13503,7
227.07112,5
227.0948,6
241.69429,6
292.23858,7
405.01211,91
405.03301,56
598.93676,8
598.97827,5
599.44309,21
599.46986,11
607.46504,14
607.95272,13
608.0892,37

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 62
59.05731,96
59.07301,15
87.04832,7
89.06522,14
97.03487,145
97.04624,58
98.06492,11
99.05232,17
99.06475,17
99.08739,8
116.11518,8
116.12909,13
117.09727,65
117.10891,49
133.09056,12
138.06155,97
138.07791,33
144.07325,28
144.09476,10
147.10448,5
156.16338,9
159.15643,8
165.18083,5
168.07172,184
175.13758,49
175.15719,20
176.14049,8
176.999,9
177.11606,16
177.13771,13
186.08038,334
186.0981,129
186.47474,5
203.54649,5
204.09133,1000
204.10866,486
204.16351,15
204.20108,5
204.26317,5
204.30065,7
204.43057,11
205.11491,10
205.14244,5
209.06181,5
218.1468,6
221.16957,8
227.07413,9
227.08932,8
233.17815,15
233.70125,5
274.97893,12
292.98768,10
293.00507,13
309.22839,10
309.27887,7
309.29329,7
350.2623,13
395.31491,6
405.00813,27
405.04048,13
533.26839,6
591.39086,12

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 97
41.04635,13
45.03962,48
45.30856,21
45.45837,11
56.06987,14
57.03981,38
57.05772,12
59.05601,593
59.06553,276
59.10206,7
59.31326,10
59.54095,9
60.06077,48
60.07024,38
60.52363,6
72.04996,16
76.08336,9
76.09517,10
81.07602,27
82.05132,18
84.05147,24
89.06511,36
89.07927,17
95.10736,13
96.04985,40
96.06538,49
97.03497,312
97.04881,144
97.07096,35
97.3262,16
98.07145,30
98.09156,6
99.04771,45
99.09963,38
108.06968,5
109.03704,150
109.04707,146
115.09782,5
117.02577,16
117.09349,130
117.11221,121
117.13776,9
126.06144,328
126.08007,107
126.11196,6
126.1705,5
133.11345,16
138.02495,13
138.06071,1000
138.07552,569
138.1352,10
138.25775,15
138.29452,5
138.57248,8
140.07789,34
140.09012,36
144.0725,495
144.08601,420
144.13716,16
144.29573,16
144.36816,6
149.18716,5
156.06925,49
156.08956,37
168.0704,241
168.08634,163
168.11759,7
168.20692,9
168.39175,10
168.68046,5
181.08769,19
186.07982,399
186.09647,260
186.15209,7
186.29434,14
186.34651,11
186.47461,9
204.08905,130
204.11256,40
204.13284,6
204.16322,11
204.24114,13
204.49581,13
213.14537,10
235.09509,30
235.12936,7
244.1066,12
271.16739,28
294.17843,10
309.28131,89
309.31608,23
376.15948,30
376.17966,29
421.20554,5
423.24154,32
423.28442,8
607.34171,6

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
68.05142,50
68.06283,18
82.05294,6
83.06097,69
83.07446,38
95.06111,1000
95.0734,454
95.12426,25
95.17779,6
112.08744,252

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
41.04037,101
41.04776,36
42.0428,7
54.04553,9
56.04985,12
56.06098,8
67.04387,17
67.05257,6
68.05144,411
68.06109,187
68.10422,9
78.03321,6
81.04591,15
82.05362,53
82.066,22
83.06248,93
83.07271,66
83.09468,6
95.06133,1000
95.07303,435
95.12475,21
112.08944,5

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
39.02461,179
39.03219,61
39.04731,5
40.02933,51
41.02745,73
41.04035,1000
41.04854,707
41.08926,9
41.16503,8
41.5651,11
42.03626,214
42.04367,208
42.0594,11
44.059,34
51.02416,16
54.03588,951
54.04518,532
54.07646,25
54.09729,8
54.11023,10
54.28918,8
54.34552,5
55.04592,65
55.06258,11
56.05096,161
56.06034,92
67.04339,296
67.0562,79
68.05246,737
68.06916,142
68.08044,36
68.09697,13
78.03306,48
81.04637,614
81.0809,21
81.10443,8
81.12318,5
81.27649,12
81.3236,6
82.05337,283
82.06645,108
82.08631,15
83.06005,89
83.07677,18
95.06193,284
95.30805,12

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
92.02393,22
96.0707,7
119.03565,48
119.04683,23
136.06113,1000

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
55.0417,33
67.02986,44
67.04464,14
70.05232,15
82.03984,35
82.05748,7
92.02771,59
92.03617,82
94.04083,128
94.0543,38
109.05154,91
109.06412,56
109.09209,5
109.13565,7
109.1538,5
119.03746,1000
119.09144,37
119.12038,11
119.46831,5
119.51014,10
119.53289,7
136.03989,21
136.06171,927

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
40.0205,39
40.02679,48
53.01631,19
55.03058,438
55.03959,326
55.07,13
65.01499,1000
65.0248,521
65.04452,37
65.23759,10
65.49605,11
66.02345,40
67.03062,461
67.04014,208
67.07175,7
67.27658,11
67.7675,6
77.01365,171
77.02929,66
77.04741,8
77.13282,5
78.32145,14
92.02471,741
92.03724,288
92.0759,10
92.2198,6
92.28308,7
92.40315,5
92.77442,8
94.04052,16
119.03598,239
119.04907,132
119.19121,5
119.21967,7
119.26081,6

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
67.05476,5
77.04101,13
79.05668,30
79.06487,24
91.05282,9
91.06884,7
93.0697,7
106.06576,102
106.07931,43
116.04822,7
121.06552,93
121.07848,55
123.04289,16
123.06259,6
133.05193,6
134.03836,7
134.05965,250
134.07311,106
137.06205,10
139.07422,7
148.07544,8
149.05953,189
149.07487,96
151.06517,13
151.07928,10
166.08597,1000
166.09988,458
166.16918,7
166.34011,6

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 65
58.06704,13
66.04584,18
67.05523,12
68.05107,10
70.03215,13
70.04077,14
77.04056,83
77.05109,54
78.04762,16
79.05531,281
79.0657,96
81.07242,10
89.0381,9
89.05401,9
90.1435,14
91.05605,119
91.06884,67
93.04579,22
93.07277,11
94.07768,14
95.05133,60
95.07354,17
106.06581,965
106.07955,393
106.12112,13
106.33693,7
107.05086,57
107.06326,23
109.06416,5
116.05009,44
116.06341,24
117.07632,6
118.04083,11
118.08526,5
119.04688,11
121.06522,774
121.07777,322
122.07658,9
123.04557,53
123.0807,24
124.05318,26
124.06579,32
133.05179,65
133.06344,26
134.03508,32
134.06059,1000
134.07294,593
134.13624,9
134.1532,6
134.17914,5
134.93388,7
135.0684,90
135.0838,36
135.36998,5
136.03812,7
137.06017,54
137.08169,17
148.07422,7
149.06004,192
149.07587,101
150.19287,6
151.06249,127
151.07538,69
166.08523,209
166.10486,95

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 81
51.025,52
51.03306,30
52.03182,42
52.04526,13
54.03629,13
55.01956,13
63.02626,10
65.04075,219
65.04986,158
66.0488,42
66.0669,9
66.53229,6
67.04388,50
67.05407,56
69.05963,10
77.03972,1000
77.0508,449
77.09511,13
77.30418,6
78.03484,44
78.04785,352
78.05811,140
78.08191,11
78.09421,8
78.65971,7
78.92235,5
79.05546,683
79.0656,283
79.10246,7
79.17886,6
79.31769,9
79.33311,8
80.05136,94
80.06124,61
81.03501,60
81.05138,14
89.03968,65
90.04424,9
91.05619,170
91.06714,125
92.05169,8
93.03534,14
93.05873,14
94.04246,44
94.06537,107
94.07743,81
95.0484,48
95.08473,16
104.05311,24
104.06304,41
105.05672,17
105.07222,28
106.04142,22
106.06579,385
106.07863,144
106.10441,10
107.04891,211
107.06265,90
109.02732,22
116.0499,33
117.05775,28
118.04588,8
120.04741,22
120.0578,47
121.06503,30
121.08011,27
122.03613,68
122.05917,14
123.04575,11
123.08458,12
124.05241,19
132.05915,12
134.03642,14
134.0627,102
134.08708,28
135.04342,19
135.06822,18
137.05919,16
137.07346,12
151.06126,6
158.03462,12

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
43.02008,56
43.02805,34
45.03561,25
45.04343,13
60.05807,188
60.0679,105
69.03528,20
69.04509,13
83.06251,10
86.06128,446
86.07284,215
86.11036,7
87.04521,499
87.05653,238
104.07187,185
104.08452,92
111.05613,82
111.06965,43
128.08231,108
128.0994,41
129.0658,26
129.08174,20
146.09283,1000

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
41.04088,40
41.04885,22
43.0195,492
43.02857,282
43.05453,15
44.01555,19
44.02254,10
45.03548,430
45.04316,190
56.05171,50
56.06033,25
60.05774,247
60.06645,114
68.05103,26
68.06217,18
69.03541,252
69.04508,108
83.06194,59
83.07254,34
86.06115,1000
86.07313,443
87.0453,844
87.05631,424
104.07105,46
104.08514,16
111.05569,102
111.06943,45
128.08336,12
128.09571,6
146.09359,48

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
39.02495,40
39.03264,17
41.04037,382
41.04778,166
42.03488,5
43.01969,365
43.03033,430
43.05554,58
43.06418,27
44.01461,127
44.02314,64
44.03842,16
44.05036,25
44.05909,9
44.99897,45
45.00761,25
45.03537,1000
45.04328,448
55.04444,6
56.05135,38
56.06128,16
58.0704,5
59.0498,25
59.06039,9
60.05805,50
66.03499,18
68.05235,44
69.00893,5
69.03558,209
69.04534,105
86.06124,204
86.07293,99
87.04467,16
87.0564,8

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
44.04972,17
60.04558,142
60.06047,32
72.04584,271
72.05655,155
72.07011,23
83.91334,11
84.04468,286
84.05971,142
84.08933,7
85.02933,114
96.04719,42
96.06652,13
98.06027,53
102.06047,23
114.05644,73
114.08031,19
115.05476,25
116.09704,7
126.0571,39
127.04084,14
127.05215,25
132.06488,42
144.06425,177
144.08118,58
144.10469,6
145.05089,19
162.07567,1000
162.09032,572
162.14337,15
162.73439,16
180.08914,139

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 61
41.36586,9
42.04581,54
43.02257,50
44.02435,24
44.04971,72
44.16618,16
53.03989,42
53.04937,86
55.01901,119
55.03414,47
56.14757,14
56.97343,13
57.03744,86
58.03059,129
58.04653,33
60.04598,399
60.05767,176
60.07335,18
60.14401,9
60.94075,13
68.04936,244
68.06346,127
68.08308,22
68.09455,7
68.8075,15
69.03619,79
69.0556,19
70.06645,149
70.17858,10
72.0457,1000
72.05552,446
72.08831,13
77.16655,7
81.048,69
81.06392,10
82.03334,36
83.01487,29
84.04599,672
84.05745,417
84.09369,9
84.76434,10
85.02819,331
85.04002,103
85.0887,10
96.04618,139
96.06652,42
96.08133,6
97.0467,81
97.06858,30
98.05994,529
98.07725,161
98.09879,13
98.13809,5
114.07289,63
114.10163,6
126.05535,93
127.04044,106
127.0639,32
144.06355,130
144.08118,111
144.17189,9

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
41.03946,184
41.049,109
41.05802,28
42.04807,69
43.02023,138
43.02714,73
44.052,1000
44.05976,349
44.07303,46
44.36161,7
53.03955,246
53.05217,69
54.03707,419
54.05892,17
54.07649,23
55.0421,254
55.05992,60
55.08226,12
56.05077,208
56.06228,207
56.09353,15
60.04678,614
60.05636,375
60.07367,30
60.0869,15
69.03587,295
69.05396,56
69.07082,9
72.04741,129
73.02992,132
96.05454,135
96.07004,15
96.08691,8

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 364.0652751
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
97.02968,24
97.04171,12
99.04607,50
99.06602,10
135.03258,11
152.05623,1000
152.07166,472
152.13909,7
364.06487,43

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 364.0652751
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
43.06323,6
97.02866,25
97.04168,21
99.04609,80
110.03693,10
115.10283,6
135.02813,12
135.04409,6
152.05694,1000
152.07107,499
152.11996,12
152.32051,5
152.34033,6
197.14586,8
200.11476,5

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 364.0652751
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
55.01885,22
55.03731,9
71.08517,5
93.02199,6
97.02989,86
99.04508,56
99.0555,31
107.03585,8
107.05443,6
109.05122,33
109.07,13
110.03585,78
110.04896,37
134.05546,5
135.03036,187
135.0444,153
152.05779,1000
153.08055,5
230.18398,6

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
55.05585,29
55.06889,6
60.04477,11
60.05466,7
72.04699,312
72.05739,185
72.0829,652
72.09229,309
72.1267,29
72.13826,14
72.23265,6
72.31225,5
72.37611,6
89.12011,7
114.06685,10
114.09219,1000
114.10505,452
114.16042,18
114.18446,6
131.11902,94

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
43.02009,129
43.02752,91
55.05901,69
60.04624,142
60.05614,60
72.04644,82
72.05643,49
72.08277,1000
72.09288,409
72.13671,17
72.15087,6
72.28953,5
72.39888,7
114.09274,94
114.10506,64

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
43.01978,970
43.02775,519
43.03684,101
43.08448,20
44.05051,307
44.06161,205
44.07111,11
55.0581,289
55.06566,298
55.08633,22
55.19965,17
55.57722,10
57.06118,48
72.08303,1000
72.09279,431
72.12713,15
72.35671,10

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
34.99593,9
43.01915,12
45.03462,7
45.04122,8
55.02779,10
58.99498,17
61.01144,80
61.02184,38
71.02592,14
73.01091,7
73.02797,15
74.00643,45
74.01539,23
86.98976,14
88.02224,96
88.03361,60
88.0593,5
89.00547,942
89.01687,527
89.0594,26
101.09526,8
102.98594,22
102.99696,15
104.99844,32
105.0129,14
107.01485,30
116.01558,164
116.02893,69
116.99893,280
117.0122,131
121.06516,8
134.02568,408
134.03929,188
135.01052,249
135.02506,159
145.01128,7
162.02104,79
162.03528,42
162.09075,8
163.00415,1000
163.01882,566
163.07315,13
163.08624,8
180.03064,272

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 53
42.03521,8
42.04246,9
43.01822,10
44.04945,8
44.98025,19
44.9964,5
46.99576,31
55.01799,46
55.02748,15
57.07039,7
57.98695,7
58.0771,6
58.99581,58
59.00529,30
60.97733,5
61.0113,340
61.02129,146
61.04064,9
61.06031,6
62.99275,10
63.0016,9
70.02903,17
70.04078,10
71.01272,21
73.01074,115
73.0287,57
74.00646,268
74.0162,142
74.99004,12
77.00413,6
86.98997,147
86.99945,71
88.02094,271
88.03372,106
89.00514,1000
89.01697,478
89.05412,14
90.98437,27
90.99504,21
98.99177,6
101.0041,6
102.98402,135
102.99746,75
105.00065,54
105.02154,11
116.0153,96
116.02914,42
116.9994,172
117.01175,83
134.027,65
134.04134,35
135.0113,49
163.00476,22

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 83
30.0358,22
30.04121,41
35.89755,16
42.03403,214
42.04176,111
42.05897,10
43.01769,105
43.027,46
43.04255,22
43.05566,7
44.04901,171
44.06053,55
44.07168,7
44.98051,323
44.99746,116
45.00634,46
45.03517,49
45.04243,48
45.98872,41
46.00279,6
46.99577,533
47.18605,5
55.01986,77
55.03692,15
57.03338,33
57.04891,10
57.16182,6
57.98749,9
58.99553,1000
59.00538,502
59.03629,14
59.04504,9
60.9751,65
60.98508,24
61.01169,964
61.0212,599
61.06463,6
61.10494,12
61.1271,8
61.14619,7
61.18086,8
61.23854,9
61.44268,11
61.5762,6
62.99085,84
62.99937,64
70.04248,20
70.99668,24
71.01442,51
71.03168,11
73.01078,65
73.02294,72
73.04033,24
73.3703,6
74.00642,553
74.01976,203
74.23585,8
74.4094,11
74.9908,81
75.00173,50
75.49254,6
81.05919,5
82.0636,8
83.6841,11
85.74902,5
86.02274,18
86.99058,110
88.02035,312
88.03491,104
89.00461,184
89.01679,70
90.98398,18
91.00033,12
93.06795,11
95.19553,9
102.98491,100
102.99756,57
107.07161,17
107.08218,35
108.07703,15
110.05831,40
122.07228,6
134.10579,20

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
59.05178,11
59.06405,11
83.08561,25
97.0303,83
97.05067,15
110.04498,6
136.35482,6
137.02292,7
137.04629,1000
137.05896,464
137.10743,10
137.12575,7
137.13993,6
137.24048,8
137.26926,8
137.37633,6
199.13356,13
199.14762,21
233.0721,26
240.27239,6
273.11443,13
314.2748,10
332.0898,5

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
45.42104,6
83.04994,7
97.02982,238
97.04091,124
110.03511,38
110.05643,12
123.11971,13
137.04613,1000
137.0594,619
137.12786,14
137.14659,5
137.19586,9
137.27655,6
137.38244,6
137.40792,8
137.52004,8
137.75809,7
137.79888,8
137.85011,5
214.15191,9
245.15087,36
245.18812,9

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.04681,32
41.05589,8
65.01375,19
82.0418,18
85.11781,13
96.08741,38
96.11099,9
97.02916,120
97.04211,84
109.01632,21
110.038,30
110.04903,25
119.03605,66
119.05128,33
120.02211,21
120.03521,27
137.04748,1000
137.13478,8
137.17548,9
138.61655,6
153.11984,28

Name: 2-AMINO-2-METHYLPROPANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
45.03566,9
46.07689,7
58.0674,1000
58.07665,566
58.10752,26
58.11577,7
58.50918,6
59.0518,27
59.06581,7
87.04739,17
104.07196,57

Name: 2-AMINO-2-METHYLPROPANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
41.03927,99
41.04919,50
43.02315,14
43.04192,15
43.05212,7
45.0368,94
45.04427,89
58.06751,1000
58.0768,547
58.10771,16
58.11815,10
58.32231,6
58.36239,9
59.04991,183
59.05914,98
59.07324,19
59.61399,10
87.04535,36
87.06517,9

Name: 2-AMINO-2-METHYLPROPANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
39.0253,299
39.03323,291
39.04942,25
41.04103,894
41.056,182
41.06713,15
42.0357,713
42.04392,537
42.06118,15
43.05465,235
43.06824,23
43.07535,13
44.02828,345
44.04301,100
45.20361,32
58.06795,1000
58.08528,176
59.04961,457
69.04432,123

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
69.07396,30
69.08185,46
69.09328,8
86.09809,1000
86.10883,547
86.14612,29
86.15946,14
86.26359,5
132.09996,36

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.04017,230
41.04963,127
41.06419,14
42.04811,12
42.05269,21
43.05706,276
43.06374,288
43.07985,10
44.05087,75
44.06075,36
44.07015,8
69.07148,429
69.08194,210
69.10484,11
86.09765,1000
86.10907,599
86.13421,27
86.15709,11
86.30184,7
86.35328,9
86.89074,7

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
39.02437,42
41.04058,1000
41.04952,379
41.06482,25
41.09153,5
41.22087,31
41.53825,17
43.057,70
43.06371,121
44.05004,385
44.0607,135
44.07835,15
62.93218,113
62.94941,24
69.07575,34
86.09693,42

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
44.05195,61
44.05895,62
55.04188,8
56.05799,12
60.04629,48
60.0599,14
81.04705,516
81.09368,16
81.10675,5
82.05237,20
82.06785,8
83.06171,62
83.07357,39
95.06037,142
95.07049,66
97.07683,12
99.07314,7
107.06135,39
107.07299,29
124.08698,1000
124.10148,486
124.14659,46
124.21601,9
124.3094,8
124.39804,6
125.07058,194
125.08345,104
142.10012,335

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
42.03465,5
44.04999,13
54.03584,32
54.04433,10
56.06222,35
57.03577,7
60.04646,88
60.05514,41
68.05145,14
68.06322,13
69.04585,10
70.06477,9
80.05095,26
80.06235,17
81.0459,1000
81.05761,456
81.10414,21
81.11391,11
81.13611,6
81.22337,7
82.06465,5
83.06326,114
95.06145,327
95.0721,159
107.05988,34
107.07282,20
124.08807,49
124.10223,40
125.07118,45
125.09362,9
142.09427,6

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
41.03946,143
41.04886,78
41.06465,5
42.03519,129
42.04469,43
42.05704,8
43.01874,31
52.02139,43
52.0351,9
53.05186,17
54.03633,1000
54.07372,23
54.08302,12
55.04392,50
56.05175,44
60.0461,67
60.05704,58
67.05478,42
68.03895,19
68.05082,143
68.06267,62
68.28101,8
68.47352,6
80.04767,21
80.0624,19
81.04765,735
81.10382,10
81.18485,7
81.24488,5
82.05536,74
82.06688,83
83.05954,59
83.07497,33
95.05974,119
95.0734,45
95.2407,5

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
73.02952,7
133.05102,16
133.06301,28
136.06129,1000
136.0755,542
136.13669,9
136.39055,6
136.41991,6
136.67883,6
178.07633,8
178.0899,11
250.09558,6
268.10279,497

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
49.03232,9
55.01931,23
57.03439,64
57.04204,20
57.0515,11
67.04303,6
69.04652,8
73.02811,32
73.04069,23
85.0284,10
87.04319,11
97.03229,11
97.04147,8
119.03611,13
133.04755,17
136.03674,5
136.06124,1000
136.07563,529
136.12177,32
136.13585,16
136.46767,6
268.10506,7

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
41.04045,16
41.04868,17
43.01979,81
43.0268,46
43.04267,6
45.03483,40
45.04657,9
55.01941,45
57.03546,59
57.04436,59
61.02998,34
61.04371,10
65.01538,19
71.01368,56
71.02969,28
73.04099,10
82.03911,15
85.02874,36
85.04758,8
92.02327,26
92.03948,12
94.0405,37
94.05709,19
97.02897,6
109.05296,30
109.06396,26
119.03617,192
136.06128,1000
136.07551,431
136.1213,23
136.13862,6
136.2161,5
136.22852,8
136.26477,6
136.27863,8
136.56574,6
148.05788,9

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
81.03555,1000
81.04644,564
81.08181,12
81.09456,9
81.23609,9
81.55006,23
82.03794,60
82.06801,6
127.06826,33
185.07771,22
207.07595,62
207.09125,36
209.36243,5
264.03046,34
306.11101,21

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
45.04952,14
53.21025,6
69.07064,37
69.08778,12
81.03487,1000
81.04619,597
81.11329,10
81.13119,7
81.20805,13
81.26129,8
81.32618,14
81.99906,8
82.0557,19
127.70365,6
225.11438,23
306.11101,14

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.04059,31
41.05391,10
43.40897,7
53.04225,209
53.04995,151
53.16567,9
53.38182,5
53.39706,6
81.03589,1000
81.04636,588
81.06786,35
81.09223,8
81.10602,13
81.20179,8
81.27695,23
81.32395,7
82.03683,9
84.06026,15
110.02046,16
124.12813,12
210.11249,24

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
85.02994,34
85.03996,19
91.04053,13
91.0528,9
97.03028,9
103.03997,8
103.05231,5
105.06934,5
115.03649,11
118.09376,6
127.03902,63
127.05303,25
145.0509,155
163.06135,800
180.08855,5
181.07082,20
181.08475,19
259.08352,11
259.10213,6
271.08164,16
289.089,77
289.10855,31
307.10303,27
325.07834,8
325.11404,1000
343.12798,167
451.15051,6
487.16631,6
522.19541,17

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
59.05024,9
61.03062,10
61.03868,5
69.03479,6
73.03235,10
79.04012,6
85.02922,110
85.04166,41
91.04036,93
91.0512,49
97.02967,33
97.0424,18
103.04131,19
103.05807,8
109.02748,10
115.03756,16
115.05403,11
127.0398,132
127.05309,79
145.04867,390
145.06463,169
163.06008,1000
163.07559,495
175.14835,5
181.06932,11
271.07726,5
289.0888,16
307.10295,9
307.12035,9
325.11248,82
325.13327,46

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 84
43.01868,53
43.02935,23
45.03606,55
45.04949,8
55.01867,34
55.05681,18
57.03452,35
57.23663,9
59.05928,15
61.03044,161
61.04123,69
61.38943,6
69.03509,139
69.0454,66
69.06794,8
73.03097,112
85.02978,1000
85.0414,486
85.08884,7
85.26616,7
85.65708,5
87.05849,33
91.04064,850
91.0919,17
91.1418,7
91.22143,5
91.25464,6
97.02936,247
97.0424,136
97.06802,6
97.33765,6
99.04552,77
99.05587,73
101.03027,11
101.04046,13
103.04139,63
103.06446,14
105.03672,17
105.04733,21
109.02793,105
109.04146,59
109.05606,9
109.07098,5
113.05831,18
113.09528,13
115.04006,119
127.0386,583
127.05349,321
127.08089,18
127.10695,6
127.1814,7
127.21298,5
127.57758,6
130.08274,31
144.06501,23
145.05056,445
145.064,207
145.25133,6
145.26389,6
149.05767,10
155.07037,17
161.05366,13
163.05865,242
163.07746,90
163.09672,10
164.27615,6
169.06724,18
171.11744,9
171.12931,10
172.14452,12
173.09873,8
173.11242,11
193.04532,5
248.07442,12
253.07445,8
271.07956,11
271.17211,28
272.94157,19
281.21939,8
318.14877,12
318.16734,19
403.1078,8
446.16482,19
479.25704,6

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
41.03939,6
58.06595,12
58.0753,7
68.05019,176
68.06035,77
86.06004,1000
86.07167,499
132.06458,223

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
41.03944,129
41.04682,54
58.06598,166
58.07544,82
68.0503,767
68.05998,354
86.06005,1000
86.07163,511
132.06533,9

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
39.02352,81
39.03078,34
41.03932,582
41.047,271
42.03483,33
42.04259,22
43.01951,6
43.02611,6
43.0424,17
43.05099,10
56.05095,21
56.05903,11
57.05859,26
57.06792,15
58.06605,216
58.07562,117
62.93044,6
68.05027,1000
68.06012,489
86.05987,84
86.07152,42

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
54.03837,21
54.04911,15
81.05015,1000
81.06053,556
81.07995,42
81.10941,9
81.13921,6
109.04441,17
109.06094,6
127.05683,145

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
54.03905,83
54.04731,55
81.04977,1000
81.0608,516
81.09723,21
81.10933,8

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
52.02963,59
54.03922,681
54.04869,399
54.08498,18
54.17446,6
81.04973,1000
81.30139,6
81.42286,7
81.63433,8
82.05836,67
82.0693,74
82.0839,13
82.32334,6

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
56.05224,211
56.06132,132
56.08018,5
56.09115,7
74.03753,88
74.06153,213
74.08891,11
74.89146,12
80.01815,134
80.02798,84
84.05625,39
84.06961,16
102.057,1000
120.01409,44
120.03523,13
181.06249,114

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
56.05191,1000
56.06016,595
56.08373,20
56.10416,10
56.22135,23
56.35692,22
73.80686,24
74.02623,804
74.04303,175
74.06263,491
74.07933,156
74.19844,23
74.26029,7
74.37214,14
74.38712,46
74.44893,80
80.32101,27
82.09014,16
84.04705,675
84.06644,140
84.07917,27
84.10466,10
102.05772,397
102.08076,90
102.10882,14

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
46.03212,24
46.04859,10
56.05217,1000
56.05982,624
56.08071,35
56.0962,24
56.27608,8
64.99889,49
65.00524,86
84.04497,98

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
42.04807,7
72.04452,15
84.09414,38
100.07662,351
100.08935,179
100.13012,10
112.11251,243
112.12586,161
129.14061,905
129.20992,8
129.23917,6
129.36156,9
129.57519,9
171.15119,1000
171.23331,15
171.29298,7
227.18407,8
227.21811,61
227.24103,22
245.23318,930

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
58.06591,159
58.07718,46
72.04467,85
72.05587,42
72.07073,6
72.08175,36
84.08156,134
84.09323,80
99.10326,31
100.07671,1000
100.08932,486
100.14257,10
100.44404,8
100.48266,7
112.11312,695
112.12542,383
112.16771,24
112.18197,9
112.38876,5
129.13916,368
129.17821,12
171.14837,214
171.16269,116
171.20129,6

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
41.03914,17
41.04903,9
43.01885,48
43.02799,20
55.05734,12
58.06739,195
58.07611,157
72.04589,266
72.0563,158
72.08224,141
72.0965,42
72.10878,9
84.08224,1000
84.09237,552
84.12865,19
84.14163,11
84.2702,9
84.53196,5
84.69808,5
86.05952,5
96.07987,18
96.09032,35
100.07734,192
100.08911,151
112.11259,455
112.12555,267
112.18147,8

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
97.02903,15
97.04328,8
136.06191,214
136.07572,146
136.12342,5
136.48818,6
176.99367,7
190.06902,10
190.09749,14
195.26339,8
202.07845,11
210.15767,7
210.17281,9
214.0707,19
214.0864,12
312.05012,91
312.07978,45
330.06135,1000

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
69.03551,24
69.04888,6
97.02966,68
97.04499,23
119.03245,16
136.06381,1000
136.13592,7
136.27753,6
136.29012,6
136.40723,10
136.54945,7
148.06142,23
148.08526,6
148.99502,25
176.05512,37
176.08133,11
176.99328,28
190.06961,34
204.08778,18
214.066,17
229.10289,19
232.07706,25
232.46288,5
250.0891,24
250.12083,6
263.04442,7
268.07378,7
312.05877,69
312.08573,16
312.19654,6
330.06038,232

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
55.0291,8
57.05023,11
67.02145,5
69.03351,52
69.04693,33
69.16263,7
70.0788,11
74.07267,24
74.08466,6
83.04836,6
97.02871,38
97.03988,25
98.98516,99
98.99828,39
99.52525,9
109.05276,12
119.03493,118
119.05508,48
119.07017,8
122.98768,22
136.06251,1000
136.07593,522
136.1233,14
136.2094,9
136.29375,7
136.62616,5
137.0168,19
137.0819,22
148.06731,12
148.07564,10
149.06765,18
149.09644,8
158.98559,14
159.01047,6
159.06774,36
159.09786,12
160.05517,12
161.06778,8
176.99499,14
178.07365,15
187.09109,13
214.07599,18

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 105.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-GSVOUGTGSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
39.89923,6
41.051,42
43.01889,880
43.02892,480
43.05432,72
43.71925,9
43.89959,53
45.03446,1000
45.04375,708
45.06066,36
45.08157,7
45.154,38
51.02453,18
77.03977,924
77.05646,150
77.07152,27
77.37088,9
79.05544,62
87.04538,358
87.06208,71
87.07762,23
87.09501,5
103.0534,26
103.07266,24
105.03451,196
105.04454,176

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 105.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-GSVOUGTGSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
33.31275,9
41.051,31
41.0599,10
43.02897,120
45.03426,1000
45.04438,578
45.05403,71
45.07208,15
51.02505,364
51.04105,67
51.05104,13
51.34692,26
77.0386,964
77.04994,301
77.06782,29
77.08382,17
77.17254,8
77.27027,11
84.00533,11
103.05594,48

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 105.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBMMWSBFZVSSR-GSVOUGTGSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
45.0348,359
45.04899,110
45.06298,24
48.86038,12
51.0244,1000
51.03368,621
51.04856,76
51.22001,43
51.96129,16
75.42407,38
77.04245,124
77.05026,259
77.70743,71

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
44.05102,1000
44.05954,513
44.08601,23
44.17209,6
44.23905,6
90.05647,15

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
42.04448,17
44.05073,1000
44.05993,344
44.08636,23
44.10279,6
44.16563,6
44.99873,33
45.01067,7
72.08089,7

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
42.03579,146
42.04347,114
43.04989,69
44.00167,61
44.05136,1000
44.07311,34
44.16512,9
44.99976,164
45.00798,170
45.01755,14
45.03583,50
45.10884,6

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
44.05882,8
45.03523,54
45.04316,32
59.07473,16
59.08889,6
60.08449,174
60.11155,10
60.12347,7
104.10735,1000

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
43.01793,7
44.05061,78
44.05845,47
45.03517,440
45.04273,182
45.05881,224
45.07188,68
45.17267,5
45.18018,5
58.06732,270
58.07598,161
59.0743,113
59.08482,42
60.0823,1000
60.09152,566
60.13304,19
60.23208,9
60.26681,7
88.08926,12
104.10699,347

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
42.03585,107
43.01957,27
43.0327,6
43.04364,44
43.05216,28
44.05173,304
44.07358,17
44.08635,11
44.36143,6
45.0338,100
45.04523,33
45.05898,84
45.0689,34
56.21321,6
57.05812,14
58.06734,1000
58.10701,37
58.11582,19
58.27952,6
58.30882,7
60.083,84
60.09804,22

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
68.05363,12
95.07132,5
96.06844,138
96.08058,66
97.07835,93
97.09053,58
109.07831,297
109.11417,12
109.13163,8
126.10292,1000

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
42.03457,45
42.04611,12
56.05264,72
56.06395,30
67.0452,11
67.05205,12
68.05091,142
68.06213,79
70.07722,16
81.04439,28
81.06041,28
82.06699,21
82.07735,17
95.06186,211
95.07296,98
95.10972,5
96.07009,1000
96.12043,41
96.20662,7
96.24606,5
96.40739,6
97.07576,316
97.08924,158
109.07597,449
109.08934,198
109.14287,6
109.51924,8
126.10427,121

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
39.04152,7
41.02904,11
41.04001,54
41.04673,30
42.03567,364
42.04841,77
42.0574,17
42.11574,12
43.06356,10
54.03503,359
54.05422,40
54.3326,6
54.34336,19
55.04356,46
55.05989,6
55.15017,5
56.04991,191
56.06391,45
67.04218,49
67.055,30
68.05156,443
68.06031,252
68.08305,11
68.16077,9
68.22361,10
68.27528,6
70.08165,43
81.04597,207
81.05654,181
81.08685,8
94.07769,19
95.06171,1000
95.07428,541
95.12264,17
95.18319,6
95.24067,9
95.25424,5
95.55071,14
95.74811,7
96.06985,111
96.07996,77
97.07406,38
97.4611,11

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
55.0314,10
69.05836,13
110.07162,56
110.0873,23
110.10711,6
135.07875,11
137.0798,14
137.09736,8
138.06596,160
138.08042,93
138.11111,6
163.06089,33
163.08095,30
181.07186,1000

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
42.03454,308
42.04502,153
42.05465,8
57.06045,63
67.03071,160
67.08022,7
69.04699,271
82.05236,97
82.07406,28
83.06013,371
84.07565,5
85.04141,117
85.08228,5
96.05627,517
96.07098,170
96.11409,9
108.05713,272
108.07032,196
110.07109,699
110.08511,337
110.12171,8
110.19465,9
110.43288,21
113.03252,106
113.04722,80
113.09517,9
122.07659,109
135.06505,401
135.08407,151
135.10346,24
137.10204,16
138.06753,1000
138.12611,18
138.14165,7
138.28862,12
138.43985,35
163.05766,248
163.08934,50
163.12484,7
163.3868,35
164.06709,31
164.09825,5
181.07549,595

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
42.03499,1000
42.04373,409
42.07681,8
54.03599,264
54.04914,59
54.06131,6
54.07536,7
56.05237,73
56.05953,134
56.06995,26
67.03236,819
67.05011,150
67.07465,7
68.03724,315
68.052,80
68.06516,18
68.08007,9
69.04692,274
69.06597,42
70.02912,137
70.0445,48
79.0307,241
79.05077,41
81.04493,88
96.05515,124
96.07667,44
107.03629,70
107.06198,18
107.72457,36
122.06015,366
122.07431,159
122.09581,23
122.12115,9
123.07987,6
133.05071,21
148.05402,110
148.09754,7

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
44.06384,16
55.05856,18
60.04608,136
60.06246,38
68.06626,8
70.06473,62
70.07933,19
72.04713,161
72.05923,105
81.03852,18
81.04837,26
84.04718,112
84.05704,105
85.04751,8
96.04348,21
96.05681,11
96.23729,11
98.06204,38
108.04265,8
114.05416,29
126.05494,127
126.07847,36
139.99836,21
144.06922,47
144.08156,52
145.0518,14
161.48721,6
162.07521,469
162.08994,157
162.14584,7
162.16796,7
162.5709,7
162.6285,9
162.97877,7
164.66442,9
165.00348,35
182.01223,28
224.02161,49
224.04129,24
224.39987,12
241.75089,6
242.03254,1000
242.05239,547
242.12906,6
242.34404,6
242.59971,6
242.83791,10
260.04361,89

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 79
44.05045,196
44.06229,44
45.03576,87
45.05435,6
55.01906,144
55.03648,20
56.06427,44
58.04155,102
58.06539,15
60.04607,461
60.05798,219
60.24886,10
68.05198,114
68.0652,59
69.03315,175
69.0531,26
69.07564,6
69.21486,17
70.06574,191
70.08195,61
70.09355,14
71.05188,58
71.06278,51
72.04512,1000
72.05968,204
73.03092,84
73.03884,128
73.05069,19
80.06654,38
81.0515,5
83.10401,15
84.04681,341
84.05703,364
84.07902,13
84.28146,5
85.05352,35
86.06003,46
86.08249,12
86.28503,15
96.07714,8
97.02922,219
97.04122,92
97.06399,12
98.06178,137
98.0739,155
98.08765,20
98.10037,9
99.75265,8
102.05754,26
102.0704,35
108.06485,17
108.48374,17
109.02935,150
109.04361,124
109.08537,7
114.05509,46
114.06959,45
126.05417,173
126.07531,56
126.26267,19
127.05651,77
127.59369,8
140.00758,22
144.0667,154
144.08993,49
162.07388,230
162.0928,176
166.01834,36
166.03172,43
170.22954,5
180.08558,11
182.99037,88
183.02128,27
218.11216,32
224.02087,102
224.03931,58
242.02916,90
242.05668,50
242.10743,6

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 58
43.01887,265
43.02774,201
43.0416,11
43.05728,257
43.06386,357
43.09125,7
44.05188,706
44.0592,382
44.07863,31
44.2139,36
45.03567,366
45.04809,92
53.03989,501
53.05482,114
53.0788,8
55.01899,53
55.03187,10
56.05205,98
57.03699,389
57.05018,174
57.0583,36
57.07217,134
57.27637,8
58.02994,128
59.08376,93
60.04687,1000
60.05875,335
60.07139,70
60.26775,7
61.02847,164
61.04718,20
68.06623,53
68.18647,26
69.03416,241
69.04756,118
69.07324,7
70.04078,58
70.07766,419
70.10228,28
70.37894,18
72.04764,906
72.06595,126
72.08311,285
72.10182,55
81.03585,220
81.05463,49
81.06714,23
84.04817,379
84.05696,480
84.09843,81
84.11118,13
87.03302,79
87.04267,195
97.12946,18
98.07654,105
126.09906,79
126.12591,11
139.1034,38

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.02037,17
46.03192,69
46.04544,11
56.05282,1000
56.14466,6
57.03467,148
57.04926,48
74.06137,576
74.07322,190
74.32104,6
84.04489,439
84.05745,145
84.09494,10
102.05642,402
102.06801,268
102.09358,11
102.15785,5
120.06621,65

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
46.03138,57
56.05168,1000
56.06013,582
56.09077,21
56.20557,5
56.28308,7
56.29672,5
56.3098,10
57.03588,117
57.04458,75
57.05902,22
58.03014,39
58.04115,28
65.03899,13
74.06221,281
84.04623,30
84.06307,9

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
39.02475,323
39.03951,66
43.01862,366
43.02859,139
43.03958,26
45.04312,286
46.04136,355
46.06023,11
51.02416,147
51.04897,15
56.05003,1000
56.06019,521
56.09013,15
56.15593,33
56.79062,19
57.03716,243
57.0672,10

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
66.03609,7
70.0638,17
83.0608,19
93.04548,9
93.05526,13
95.06125,80
110.07106,1000
110.08333,567
110.13638,6
110.16436,7
110.31798,6
110.32536,6
112.08482,25
156.07641,171

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
42.03509,12
56.051,78
56.06432,44
68.05004,23
68.06304,13
72.09358,17
81.04226,63
81.05816,25
82.05335,134
82.06451,79
83.06149,305
83.07145,172
83.09731,5
93.0456,167
93.05676,98
95.06056,91
95.07283,50
96.08237,14
110.07195,1000
110.12514,14
110.19036,5
111.05553,25
111.06758,26

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
39.03895,41
39.3326,36
54.03468,91
54.04511,50
55.05084,128
55.62549,30
56.05107,821
56.06171,348
56.08011,20
56.09036,16
66.03513,325
66.04561,139
66.07631,11
68.05273,119
68.06814,25
74.02713,44
81.0457,519
81.06328,103
81.10056,7
81.1194,12
81.33542,11
82.05395,1000
82.06459,504
82.08683,28
82.10156,7
82.18694,18
82.29719,13
83.06083,762
83.07164,453
83.41688,40
93.04564,250
93.05521,339
93.06867,37
93.27269,7
93.41107,6
93.80762,6
110.07367,13

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
45.03925,9
54.03838,7
55.06016,64
55.07048,34
56.05625,95
56.06528,46
74.03138,139
77.97226,6
82.07139,595
82.08313,257
82.11991,7
84.08803,110
84.09878,71
99.09716,56
99.11084,27
100.0821,274
100.09243,140
101.06655,6
117.10772,13
127.09067,23
127.10611,10
128.07678,1000
128.09025,519
128.13583,14
128.20836,5
128.22766,5
145.10309,192
145.11652,73
146.08863,104
163.11317,122

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
41.04465,7
42.03897,6
45.04007,6
46.03594,18
55.06076,600
55.07022,326
55.1,10
56.05615,479
56.06527,225
57.07636,5
58.03562,5
67.06116,36
67.07194,20
70.0721,18
70.08095,14
74.03072,209
74.04141,108
74.0603,7
80.05807,6
82.07144,1000
82.08306,473
82.11938,16
83.05526,17
83.06788,8
84.08734,146
84.09838,78
99.09747,19
99.11058,7
100.08195,186
100.09524,95
101.06397,6
110.06654,9
116.07659,13
127.09341,6
128.07626,142
128.09086,60

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
39.02894,35
39.03517,24
41.0455,42
41.05277,43
42.04162,16
42.0479,28
43.0476,11
43.06099,9
44.05626,27
44.06332,28
46.03532,18
46.04839,8
53.04421,50
53.0552,16
54.04038,44
54.0533,18
55.06072,1000
55.07016,559
55.33507,6
56.05611,846
56.06522,438
56.10352,8
57.02638,7
59.93757,8
65.04637,29
65.05488,21
67.04935,73
67.06049,30
68.05643,29
69.06114,14
70.07041,32
70.08306,7
74.03002,17
78.05026,6
80.0556,54
80.06854,23
82.07111,107
82.08407,35
83.05522,15
84.08626,14
84.10334,5
100.09813,9

Name: BILIVERDIN
Precursor_mz: 583.2551108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RCNSAJSGRJSBKK-NSQVQWHSSA-N
SMILES: CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O
Formula: C33H34N4O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
117.0611,11
148.10692,8
159.62723,12
194.14149,6
203.16842,8
235.69524,7
279.42161,5
297.13325,29
398.18901,7
398.20932,9
416.21818,13
459.16694,6
548.27989,10
549.26055,7
565.18208,6
566.23926,7
566.28564,13
566.32508,6
577.07538,15
582.74803,6
583.25732,1000

Name: BILIVERDIN
Precursor_mz: 583.2551108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RCNSAJSGRJSBKK-NSQVQWHSSA-N
SMILES: CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O
Formula: C33H34N4O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
46.06997,21
62.06655,24
73.07118,8
82.03626,20
89.06651,12
117.12389,8
149.08791,11
153.10086,10
153.1132,13
169.05614,15
180.16626,11
225.11069,22
261.14898,8
273.1491,18
279.11604,17
279.13115,24
280.21802,12
297.1305,186
297.1486,109
297.40698,5
299.14313,7
330.15519,11
377.1187,10
397.3026,6
451.21012,13
480.17646,15
501.25882,6
539.28117,6
548.22405,7
566.23925,6
566.27324,12
568.21717,11
583.25792,1000

Name: BILIVERDIN
Precursor_mz: 583.2551108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RCNSAJSGRJSBKK-NSQVQWHSSA-N
SMILES: CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O
Formula: C33H34N4O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 133
45.0471,24
55.06133,39
55.07792,12
59.05426,28
87.10323,19
89.07952,54
91.07473,18
99.04806,12
99.09036,15
99.09994,32
102.57697,36
102.5998,9
164.09128,14
172.35638,6
178.49108,5
182.12585,7
183.08435,34
185.13475,9
190.09316,8
193.05676,30
193.08579,9
193.14041,36
196.1008,12
202.13173,16
203.09129,15
206.10829,25
209.08295,45
209.10803,25
210.22435,12
223.15423,6
225.11124,20
227.12694,10
227.14265,8
228.16945,31
237.1061,40
237.13739,16
238.11396,26
253.14202,42
253.16242,26
255.15627,28
255.19164,10
267.13899,7
269.12777,119
269.15469,46
271.11773,13
271.13718,8
272.15076,11
272.18022,22
279.11832,98
279.15461,24
280.28494,9
280.30521,16
282.12347,12
284.11914,42
284.15221,12
284.27979,7
285.13994,27
286.15901,41
297.02914,14
297.13172,1000
297.19282,23
297.21484,10
297.49046,11
297.52063,6
297.68228,10
297.83818,11
298.01212,8
298.12611,16
298.1989,6
298.24012,20
299.14399,126
299.17396,46
299.51972,13
309.11095,31
317.18274,22
325.12122,18
325.14346,14
327.16031,11
329.1766,33
330.16528,14
331.21567,10
334.11206,15
334.14382,10
373.15871,7
374.17513,10
376.16997,12
377.14546,27
380.17683,10
388.16555,35
388.19791,29
390.21322,11
401.04341,11
401.1688,12
421.18548,11
423.21827,10
428.19914,19
436.18569,14
437.19533,15
444.19059,8
446.17749,9
448.23316,7
449.23612,7
450.23833,19
451.72395,8
452.20936,14
457.19271,11
460.18761,5
461.21275,11
463.21936,19
465.22427,52
465.25481,47
478.38855,7
481.18195,16
487.20765,15
492.21456,13
493.2339,8
495.23973,5
496.1912,21
496.28427,7
508.26147,24
509.22609,45
509.27975,8
510.22197,26
511.22852,7
521.26179,22
521.30145,22
523.2391,14
537.2496,41
537.29288,8
538.26646,23
565.24738,6
568.24022,6
583.25627,81

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
43.0297,18
43.03859,8
44.01336,5
44.05292,8
46.03137,10
60.05752,117
60.06717,52
70.0306,41
70.04103,23
74.02478,61
74.03528,19
86.07158,27
86.08385,17
87.05861,7
87.06797,7
88.04038,344
88.0513,162
98.03544,31
98.051,12
99.02084,11
112.04986,77
112.06475,24
116.03516,93
116.04622,94
117.02065,6
117.03094,7
118.08958,6
118.1008,8
130.06322,79
131.04443,152
131.05929,62
134.04433,294
134.05914,124
140.04648,10
141.02781,7
158.05699,106
159.04027,10
159.0561,8
176.0663,1000

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 53
43.01959,118
43.0295,179
43.03853,79
44.01342,6
44.05099,184
44.05905,104
46.0303,104
46.03904,52
60.05787,203
60.06693,118
70.03016,647
70.04101,266
70.07453,10
70.11354,5
71.01405,14
71.02456,19
71.03563,15
74.02578,496
74.03632,313
74.05746,11
86.03688,9
86.04777,9
86.07174,167
86.08364,109
87.0572,9
87.06785,8
88.04045,1000
88.05149,456
88.09091,10
88.13451,7
95.02395,9
98.03587,120
99.00895,58
99.0174,51
99.03215,21
112.05033,135
112.06332,62
113.03522,6
113.04669,6
116.04534,260
117.01739,23
118.08603,7
123.01783,11
123.03106,7
130.06048,90
130.07441,47
131.04326,59
134.04481,94
134.05919,45
140.04384,18
140.06746,5
158.0552,42
176.06919,29

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 55
37.03548,22
42.03664,20
43.01921,764
43.02952,1000
43.03911,339
43.0726,6
43.13615,7
43.15018,10
43.16844,6
43.2149,6
43.31239,6
43.41541,7
44.0154,106
44.03815,45
44.05065,292
44.05963,114
44.07456,10
44.20313,5
45.00439,14
46.02997,197
46.04159,44
46.05297,8
53.00371,21
53.01581,9
53.15306,6
55.01999,31
55.03601,6
58.06849,15
58.07624,15
60.05724,179
60.067,64
63.02827,9
63.03647,9
67.04623,19
69.00946,75
69.02231,29
70.03026,301
70.0409,163
71.01436,61
71.03477,27
71.08562,8
74.02536,231
74.03662,154
85.06414,9
86.04329,9
88.03929,70
88.05381,24
95.02412,20
98.03547,56
98.04608,38
98.06073,6
99.00929,35
99.02233,21
114.05037,6
116.04792,10

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
44.0511,1000
44.05962,434
44.08677,21
44.1007,7
44.22076,8
72.08004,27
90.0549,139

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
44.05089,1000
44.05977,405
44.08677,25
44.0938,8
72.08517,8

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
42.04829,38
43.0433,41
44.05138,1000
44.06419,224
44.0742,36
44.08636,27
44.10055,6
44.50314,9
45.03137,30
45.04728,9

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
43.03304,19
44.05384,1000
44.06279,524
44.08901,45
72.04812,15
72.06065,5
86.0763,135
86.08682,93
114.07033,972

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
43.03329,74
43.04622,18
44.0539,1000
44.06214,491
44.07835,48
44.08937,43
44.10595,7
44.21902,5
72.04891,37
86.0765,43
86.09871,7
114.07039,60

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
42.03761,12
43.03393,275
43.04198,178
44.05369,1000
44.06281,346
44.08916,33
57.04881,8

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
56.05026,61
56.06178,32
84.04589,1000
84.05695,569
85.02846,27
102.05546,359
102.06837,143
107.06011,6
130.05059,240
130.06376,110
131.03225,7
148.03795,7
148.0619,93

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
41.04028,70
41.04773,35
43.02021,8
43.02744,7
56.05215,271
74.06113,9
80.05076,7
84.04537,1000
84.05708,462
84.09442,15
85.02961,35
85.04098,21
102.0584,25
102.06977,15

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
39.0245,18
41.04025,469
41.04749,211
41.07373,8
55.01886,26
55.99221,6
56.05121,1000
56.06067,460
56.15875,9
56.22647,7
57.03511,49
57.0451,30
66.03504,28
66.05316,6
71.01252,27
71.03032,9
74.02661,11
74.03685,19
84.04467,202
84.05835,57

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
43.03215,146
43.04813,27
44.05956,155
48.04719,75
55.03112,82
55.04773,30
58.087,5
59.07405,50
72.05768,1000
72.0682,448
72.08071,217
72.09502,156
72.11706,5
72.25449,6
73.04231,344
73.05997,73
73.07737,8
73.25324,22
74.07636,5
74.09959,20
76.04302,649
76.07292,25
100.11232,104
100.1277,74
100.14193,7
101.03568,424
101.05718,74
101.07288,13
101.08686,7
118.06302,719

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
43.03145,325
43.03925,220
43.05738,5
44.05303,365
44.06084,376
44.07096,68
45.04515,121
45.06179,6
46.06937,59
48.04877,99
55.0309,910
55.04043,312
55.05576,45
55.48948,23
56.06006,131
58.06737,707
58.08365,142
58.09492,33
58.10553,12
58.77495,38
59.07471,882
59.09186,171
60.37571,29
72.05824,1000
72.08345,282
72.10093,70
72.14814,36
72.29579,12
73.06627,85
74.11225,18
74.41962,10
74.50766,56
74.52564,15
76.04207,390
76.05354,124
76.07243,24
76.0846,10
76.21494,14
76.34544,19
100.13881,19
100.46246,7
100.53213,29

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
43.03208,1000
43.04393,253
43.0665,13
44.03786,202
44.04838,171
44.0711,38
45.2397,13
55.03077,249
55.03954,218
58.06666,527
58.07841,310
58.10507,5

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
41.04018,32
41.04931,24
67.05538,10
69.07158,156
69.08262,53
86.03402,6
86.09787,1000
86.10913,542
86.31776,6
87.10102,8
103.12541,11

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
41.04098,414
41.04917,279
41.07341,8
43.05678,35
43.06913,7
44.05121,51
44.06143,33
67.05555,21
69.07206,421
69.08279,261
69.11362,8
69.40857,8
69.79412,5
86.09798,1000
86.10899,493
86.14676,19
86.15938,6
86.22751,11

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
39.03168,718
39.04845,41
41.0402,1000
41.04815,763
41.07189,28
43.05485,709
43.06835,290
43.09116,23
44.05278,661
44.06622,188
44.07391,29
58.07557,238

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
51.02449,6
65.03961,5
78.03437,10
92.05043,45
92.06309,18
94.06568,56
94.07795,22
120.04324,8
138.0548,1000

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
41.04251,18
42.03484,26
42.04393,8
51.02516,8
52.03445,6
52.04167,9
53.0402,109
53.04937,53
65.0399,67
65.05064,34
66.03469,24
66.04587,10
67.05538,75
67.06668,28
77.03853,17
77.05337,6
78.03489,104
78.04571,61
79.04369,29
80.05191,9
80.06239,9
92.05015,823
92.06297,365
92.11135,12
92.12311,6
93.05911,100
93.0771,17
94.02713,9
94.06582,757
94.07806,370
94.1166,31
94.12902,14
110.07104,20
120.04712,12
136.03982,30
136.06247,7
138.05473,1000

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 76
39.02554,191
39.03225,123
41.03946,172
41.04665,113
41.07536,6
41.12025,10
42.03546,156
42.0481,39
42.05691,10
42.27356,7
43.0589,8
50.02609,48
51.02555,378
51.03374,236
51.06183,16
51.30241,7
51.94908,8
52.01931,97
52.03234,583
52.04398,222
52.06711,12
52.08431,7
52.24996,6
53.03983,644
53.05037,184
53.07909,13
53.22433,6
53.23922,6
65.03993,1000
65.05029,458
65.09147,13
65.1226,7
65.1756,8
66.03485,376
66.04727,316
66.05958,126
66.59209,9
67.04325,161
67.05522,274
67.07184,75
67.08409,12
67.0955,7
67.30817,16
67.44508,5
68.05021,38
68.06861,12
77.02793,26
77.04171,45
77.05039,51
78.03539,666
78.04607,419
78.08133,25
78.09195,13
78.11864,9
78.38606,11
79.04322,660
79.05408,406
79.10077,7
79.78452,5
80.05171,126
80.06945,23
80.1175,10
80.40741,8
91.04465,19
91.06208,5
92.05165,700
92.08643,28
92.12293,8
93.0585,391
93.06964,297
94.067,316
94.07836,204
94.10275,11
94.11723,11
94.26643,8
138.05669,9

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
58.06644,833
58.07678,464
58.10705,22
58.11577,7
58.20294,15
58.24213,5
84.04405,8
102.02193,29
102.04203,13
130.0516,33
130.06234,24
133.09962,25
133.11967,29
160.97504,7
161.09328,1000
161.15754,12
161.17349,7
161.29704,9
161.31895,5
161.40103,6
161.62977,11
161.64146,10
197.09022,41
215.10078,367
215.11858,201
215.27618,5
215.88843,7
215.90375,10
216.13869,7
227.10504,36
272.12014,26
273.10953,65
290.13324,291

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
41.04173,15
41.04915,22
45.04649,11
58.06718,1000
58.07663,562
58.09465,42
58.10754,29
58.16585,7
58.2268,6
58.25597,5
58.38201,7
69.03267,10
74.02805,19
74.03677,25
84.04617,120
84.05646,63
124.07704,19
130.05076,76
130.07101,28
142.05004,29
161.09217,100
161.10855,55
170.07826,59
170.09611,38
215.10375,20
227.10084,27
273.1079,36
273.13211,10

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
41.07579,5
43.04378,15
56.05227,103
56.05981,86
58.06657,1000
58.07731,514
58.11549,11
58.29857,12
58.44775,5
66.04582,7
74.02721,31
74.03649,31
74.04873,7
80.05055,22
84.04618,353
84.05734,178
84.07637,12
84.29585,12
84.31181,10
96.05983,21
96.08214,15
96.1007,5
97.07434,11
114.06075,11
114.0693,30
123.09219,37
123.11171,13
169.11716,8

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
44.05135,118
44.05984,66
56.05069,15
60.08416,25
60.10009,7
68.05179,15
68.06166,19
70.06709,17
70.07678,15
72.04716,1000
72.0773,31
72.09073,16
72.15622,8
72.22331,10
72.23593,9
72.2891,7
80.05191,18
84.06414,7
85.02927,12
89.06488,6
89.07374,14
96.04417,192
96.05751,76
98.06125,53
98.08002,11
99.04499,18
99.06558,22
107.06959,18
109.03059,9
126.05326,111
126.07065,36
132.06515,14
144.0685,101
144.27325,6
162.07583,542
162.09053,247
162.14232,9
162.28711,13

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
41.04911,38
42.03604,22
42.04376,24
43.0294,7
44.05075,458
44.06006,143
44.08984,8
44.29234,14
44.35236,8
44.69119,5
45.03374,26
45.04934,9
55.0192,29
55.05716,30
56.05208,52
56.05945,26
57.0475,10
58.03012,17
61.0307,8
61.17454,7
68.05157,12
69.03381,48
69.04645,24
69.06383,8
70.06768,53
70.08618,11
72.04566,1000
72.05701,384
72.10303,5
72.22708,8
72.281,6
72.62926,5
73.03007,5
80.06233,16
81.03263,28
84.04742,14
89.06948,18
96.04532,214
96.05609,99
96.0803,8
98.07256,13
98.25867,8
114.05325,18
120.08082,23
123.04269,24
126.05557,45
126.0671,45
163.12041,9

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
41.04026,208
41.06061,11
42.03494,45
43.02056,40
44.05142,1000
44.05911,626
44.08678,12
44.13389,14
44.16509,14
45.03519,89
45.05421,76
45.06917,10
53.03926,16
68.0524,52
68.06008,67
68.07164,10
69.03602,57
70.0464,36
70.05833,8
70.06706,15
72.04555,260
72.05911,102
72.09826,27
80.05027,172
80.08119,11
80.09983,6
96.05977,34
119.02646,67

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
77.03802,49
77.04993,23
91.05319,33
93.06884,54
93.08093,28
103.05226,56
103.06514,30
121.06257,1000
121.07593,498
121.1325,22
121.14837,10
138.08699,6

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
51.02252,9
51.03207,15
55.01769,36
55.03223,8
77.03851,787
77.04853,575
77.08405,25
77.12778,5
77.14304,6
77.18881,6
77.28353,9
91.05279,746
91.06442,367
91.11338,9
91.45641,6
93.0302,11
93.06892,576
93.08079,329
93.11902,13
93.33564,6
94.05861,11
97.07554,22
102.0426,20
102.05721,29
103.05418,989
103.10493,31
103.24722,12
105.05559,12
121.06291,1000
121.07565,507
121.13379,13
121.17196,7
121.24251,5
121.357,6
121.90907,6

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
39.03194,15
40.02969,12
51.02302,415
51.03211,171
51.06816,6
53.0382,52
53.04652,18
63.02366,5
65.03852,139
65.04812,88
66.04702,36
66.06512,7
75.02256,14
75.04253,5
77.02442,6
77.03785,1000
77.04889,442
77.09515,13
77.17079,5
78.04332,16
78.05826,6
79.01634,13
91.05343,119
91.0639,88
93.0696,6
94.04032,60
94.05295,31
95.04524,5
103.05229,56
103.07111,12

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
126.07852,16
132.0429,180
132.08288,8
148.07702,35
160.04035,700
160.10521,13
160.15123,8
178.04758,59
178.06275,56
188.03565,613
206.04546,1000

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
83.06438,11
104.05232,19
124.08108,16
132.04541,170
132.05925,98
132.08399,7
160.03999,1000
160.14676,6
160.16882,8
178.04807,111
178.06908,43
178.09227,8
188.03418,30
188.05471,14
206.04351,25

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
51.02431,92
65.04038,35
77.03877,722
77.05203,251
77.0688,23
77.35564,16
77.86686,12
78.04762,77
78.06157,6
81.05787,15
104.05129,359
104.06281,360
104.08753,17
104.10307,8
104.22952,10
104.26006,6
104.89143,6
105.03202,114
105.04701,126
105.07199,10
105.13968,11
119.02409,54
130.0409,67
130.06589,11
131.58017,7
132.04433,1000
132.0569,625
132.12277,14
132.20295,5
132.21471,5
132.58658,11
160.04393,47
160.05924,29
160.40639,23

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 52
43.01777,10
77.04697,9
97.0633,13
97.07727,6
107.08384,8
107.09897,7
109.06318,31
109.0748,16
121.06601,59
121.08431,17
123.0805,26
131.08214,25
131.1035,7
135.09503,36
149.01936,7
149.09754,20
151.07521,6
151.08801,10
159.11654,13
169.10406,18
171.07614,11
173.11235,19
175.11088,16
189.12559,13
197.12717,14
207.07744,7
217.12044,14
221.13576,8
243.13536,10
249.16418,10
265.15221,13
267.17091,30
267.19612,11
268.17555,7
269.14501,9
269.18479,38
271.16138,14
279.17128,7
281.18391,18
281.21262,10
285.18144,7
287.19955,7
287.22331,8
297.18178,30
297.21523,9
309.17675,28
309.20654,23
315.21164,5
327.19276,85
327.21393,31
345.20352,60
363.21723,1000

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 174
43.02686,54
45.03466,60
77.05338,53
84.07548,9
91.05204,78
93.07235,225
93.09267,28
95.09909,62
95.11471,7
97.06415,613
97.08344,179
97.12495,12
105.06844,31
107.05018,113
107.06288,39
107.08334,63
107.1049,20
109.0668,324
109.08202,189
109.10283,37
109.1246,9
109.74728,7
119.08467,254
119.09628,182
119.11541,33
121.06447,1000
121.07871,653
121.11837,44
121.21785,6
121.58783,9
123.07945,112
131.08734,122
131.10365,76
131.12618,7
133.09928,86
135.07896,131
135.11928,94
137.0576,50
137.09374,60
137.11098,84
137.12898,9
139.07743,67
139.09047,79
141.0686,30
143.0819,241
143.09846,71
143.12304,15
145.30558,15
147.08322,97
147.11555,115
147.13412,97
147.15516,11
148.12982,36
155.08665,29
155.0994,42
157.06818,33
157.07907,55
157.10048,21
157.12083,10
157.42324,7
159.10198,68
159.13265,81
159.2335,13
161.09383,49
163.11644,132
163.14667,22
171.09521,72
171.11908,37
173.08998,44
173.11318,70
173.13334,65
173.15012,34
175.12537,52
175.14252,6
177.12756,98
183.1181,42
183.1334,74
185.1006,111
185.13116,61
185.149,44
187.11517,109
189.1256,41
193.14662,11
195.12131,109
195.13211,124
195.16571,6
197.08869,103
197.12618,34
199.12559,134
201.1247,101
201.1726,10
203.10434,68
203.13169,14
209.12794,50
209.16089,7
211.14674,355
211.19615,21
211.22645,6
212.11936,45
213.18457,22
215.10785,84
215.12291,135
219.11172,39
221.13158,67
225.12403,61
227.14136,11
229.11972,98
229.15576,117
231.14413,49
231.15997,68
231.18228,7
236.20099,34
239.14057,137
239.17139,51
241.16144,181
241.17829,149
243.16854,362
243.19494,111
243.22383,12
246.16289,69
246.20071,11
247.14446,40
249.17028,45
251.1487,35
253.15597,115
253.18506,50
253.20718,5
261.44008,25
262.62133,13
263.13843,62
263.18018,140
265.17282,89
265.24077,8
266.24342,6
267.17226,267
267.19137,236
267.6119,8
268.18019,72
269.18953,287
269.21572,171
269.26273,9
269.54149,11
271.20942,21
279.17611,82
279.19148,76
281.19397,174
281.23581,24
285.18368,138
285.22461,10
291.17498,121
291.21089,43
291.65734,8
297.18603,136
297.22049,59
297.35231,17
299.19498,75
301.17582,53
309.18187,418
309.20251,295
309.29453,6
309.45754,6
310.18521,21
310.21581,19
311.98713,26
315.19313,24
315.83506,40
327.19227,623
327.2203,345
327.24549,44
327.29468,13
327.43864,14
345.19821,114
345.23464,151
363.21624,571

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 175
43.01804,365
43.02893,209
45.08407,16
55.01872,308
55.03609,39
55.05155,12
55.0648,290
57.07113,61
67.06879,173
67.08018,8
67.86825,11
69.04378,84
69.07162,196
69.08729,49
77.05336,83
79.05517,277
79.06993,84
79.11055,6
83.04813,104
83.0685,51
83.10837,18
91.05431,385
91.07537,70
91.09178,10
93.07086,289
93.08956,80
93.10257,18
95.06395,26
95.08447,135
95.1008,71
95.19633,27
95.37951,7
97.06468,624
97.0973,42
97.85918,15
99.05195,162
105.07097,384
105.08983,140
107.08361,324
107.10228,81
108.05824,69
108.07082,114
109.0649,268
109.07718,148
109.39329,6
111.09723,208
115.06946,152
115.09552,12
117.06854,392
117.08726,98
117.33928,14
119.08505,602
119.10484,143
119.14363,9
120.10641,79
121.06339,1000
121.07897,531
121.09962,247
121.12225,74
121.15666,12
121.25992,7
121.43983,5
123.08138,478
123.09377,238
128.06068,130
128.07942,40
129.08302,177
131.08339,205
131.10629,29
132.09357,20
133.0632,247
133.09921,370
133.11961,84
135.08187,92
135.09509,150
141.06869,81
141.08511,46
142.07765,125
143.08521,141
143.11066,22
145.06739,46
145.09949,473
145.11597,403
145.1339,37
146.11514,12
147.07809,70
147.11707,750
147.13262,448
147.17977,18
147.19663,7
148.0581,87
151.09656,18
153.08929,79
155.08288,126
155.1026,52
156.08915,89
156.11806,20
157.10233,289
157.14876,15
157.47223,41
160.12053,59
161.11136,113
161.1687,7
163.10982,211
163.13787,41
163.77754,31
165.07419,15
165.08758,31
166.076,76
167.08063,35
169.0999,151
169.7328,16
170.15321,14
171.07965,82
171.1174,617
171.13358,371
172.61428,5
173.13309,360
173.15827,79
173.1787,13
173.19916,9
174.10098,74
174.23422,8
180.11279,78
181.09713,156
182.11001,213
182.12372,177
182.20818,7
183.11597,386
183.14292,85
183.16218,9
184.12633,16
185.12986,191
185.15633,44
187.11044,327
187.13932,58
197.1023,36
197.13357,191
198.10419,109
201.17754,6
207.11174,93
209.13072,153
209.1496,73
211.14542,55
211.16583,69
212.14111,56
219.11809,50
221.12734,28
223.1108,113
223.14474,17
225.17083,95
225.18647,66
227.13707,108
227.83832,18
229.12605,58
229.14091,95
233.09365,96
235.13986,79
235.16301,21
236.45156,25
239.14205,36
239.17357,72
239.69049,10
242.22428,6
243.17283,114
243.22608,7
247.1452,74
249.18125,118
251.15408,66
253.15345,50
257.15001,66
265.17286,16
265.21248,5
267.16879,55
267.2082,10

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
42.03444,15
80.05092,97
80.06224,55
84.08153,95
84.09451,64
84.29885,15
106.06507,215
106.08327,61
106.09905,5
106.27237,6
106.39778,6
117.05718,47
117.0706,27
118.08218,7
120.08061,52
120.09958,12
130.06607,175
130.1046,6
132.08269,266
132.09463,265
132.12363,6
163.12253,1000

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 60
42.03864,17
44.05248,92
44.05882,95
80.05053,279
80.06823,76
80.08194,6
81.04792,34
81.82441,6
81.86445,10
82.06563,21
82.07716,36
83.0609,35
83.09396,5
84.08021,467
84.09419,158
84.10823,22
84.12893,11
91.07192,57
93.05508,26
93.07589,11
105.0713,12
106.06602,325
106.12197,7
115.05739,44
115.07706,25
117.05782,558
117.06979,305
117.27558,16
117.29064,10
117.38216,10
118.06339,10
120.08063,116
120.0955,68
120.12249,7
122.09641,34
123.08064,5
123.0922,9
130.06519,1000
130.07937,517
130.10641,36
130.12389,15
130.16675,13
130.18638,7
130.20089,6
130.40318,8
130.48257,14
130.5024,7
131.07468,17
131.08659,23
131.5036,11
132.03532,14
132.08023,770
132.09665,251
132.16299,11
132.28686,15
132.51941,14
132.56278,11
161.07659,33
163.09628,42
163.12128,64

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
43.04494,59
44.05108,104
44.06142,59
53.04051,85
53.05427,27
65.04167,127
65.04947,96
66.04728,66
66.06531,21
77.03865,209
77.05167,91
77.06277,13
79.05565,40
80.05156,81
80.06231,80
84.08205,56
84.09183,33
89.0409,96
89.05103,122
90.04725,296
90.05673,156
90.07953,9
90.18215,15
91.05926,46
91.08295,5
92.05186,69
92.07619,11
93.05958,29
103.05451,149
106.06594,198
106.07918,131
115.05625,59
115.09569,6
116.0493,22
116.07449,5
117.05807,1000
117.06977,392
117.09612,32
117.11385,23
117.14015,14
117.16271,12
118.07849,12
120.08096,37
128.04547,74
128.08429,7
130.06708,591
130.12556,11
130.59373,25

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
86.05851,11
86.07225,5
131.07212,6
143.07344,6
159.0654,10
174.0911,1000
191.11682,26
216.10029,80
233.12953,469
233.20338,14

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
86.06081,8
131.07293,10
143.07202,16
159.06616,39
159.07956,19
174.08899,1000
174.10587,504
216.10354,27

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
43.01919,13
43.02552,16
77.0518,23
78.04642,19
86.0706,6
91.05428,27
91.06704,29
103.05323,6
104.06123,36
104.07846,9
105.05621,33
107.04908,8
108.05544,15
108.06954,7
115.05239,126
115.06741,71
116.06246,9
117.06962,56
118.06424,7
119.07764,10
119.09831,6
127.05236,26
127.06706,10
128.05657,8
128.07632,6
130.06381,281
130.07681,164
131.04886,15
131.07145,764
131.08534,427
131.14484,5
132.05617,24
132.07012,21
133.05014,11
134.07357,5
140.04779,10
142.06411,93
143.07117,449
143.08536,218
144.07783,42
144.09435,19
146.09403,20
146.11339,10
147.07654,33
155.07467,11
156.0783,8
158.05917,55
158.07809,32
159.04304,6
159.06591,1000
159.08017,489
159.14591,9
159.31977,6
173.08332,23
174.0919,326
198.09194,5

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
86.06116,18
86.07239,11
130.06395,13
130.07831,5
159.06633,34
159.08536,22
174.09098,1000
174.10765,461
174.15996,52
174.17711,25
174.33237,6
191.1157,15
198.11066,6
216.10131,56
216.11979,34
233.12851,31

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
43.02933,12
86.06072,18
104.04942,9
115.05185,7
117.0839,6
118.06536,9
127.05329,7
130.0663,6
131.07224,48
131.09561,10
142.06599,14
142.08202,12
143.07557,64
144.08187,15
147.09589,5
148.07485,6
159.06978,148
162.09267,5
174.09146,1000
174.10791,500
174.16006,56
174.19242,7
174.23157,5
216.09951,17
216.12026,7

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 76
63.02418,11
65.05245,17
77.03867,54
77.04884,26
77.05986,8
78.04624,23
80.05318,10
90.04802,21
91.05606,55
91.07616,10
91.68005,8
103.04144,17
103.05413,55
103.07656,21
104.04986,22
104.0665,10
105.05663,48
105.07625,14
106.05799,11
115.05379,162
115.06767,56
115.08851,7
116.06154,50
116.08133,20
117.05864,16
117.07239,55
128.04879,34
130.06493,861
130.07907,411
130.12549,28
130.26553,7
130.29203,16
130.3082,17
130.37164,11
130.43512,7
131.05172,52
131.07475,1000
131.13378,40
131.14779,14
131.18347,9
131.30171,6
131.31366,9
131.38423,6
131.62842,7
132.04524,46
132.0561,30
132.07454,17
140.0479,23
142.0636,103
142.08612,45
142.10271,7
143.07237,445
143.0879,223
143.13226,10
144.05143,40
144.08156,55
144.09744,50
145.067,36
146.09481,34
146.11975,10
147.0739,31
147.09688,12
155.05948,9
158.05976,36
158.07423,30
159.06776,579
159.08231,347
159.14692,7
159.31723,10
159.42255,9
159.77813,6
162.11017,15
173.0852,64
173.10831,26
174.09117,112
174.10642,90

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
89.04025,29
105.04627,21
116.05243,10
116.06719,15
143.48535,14
144.04428,1000
144.05992,442
144.10642,17
144.12706,6
144.13874,11
144.16045,9
144.25226,5
162.05443,160
172.0408,419
172.1082,6
190.05199,869

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
38.97217,17
75.02403,17
89.03825,62
89.05315,25
90.03694,11
116.05077,43
116.0752,6
132.05948,7
144.04693,1000
144.10849,15
144.15628,5
144.24688,8
162.05666,196
190.05266,21

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
63.02447,43
65.04151,23
65.05816,5
66.03481,32
75.02667,11
76.02011,9
89.03939,1000
89.0516,437
89.0985,12
89.17215,7
89.28375,8
89.38885,7
90.04051,11
101.03898,25
101.05075,21
116.0498,811
116.06159,364
116.27693,9
116.29531,6
117.03503,18
117.0465,17
119.05166,26
119.07763,6
126.03213,7
144.04362,208
144.05974,81
154.03986,16
162.07456,20

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
30.03585,8
43.02021,70
43.0301,41
44.05241,10
44.99966,25
45.03615,59
48.0466,11
61.03169,114
61.0428,28
61.05884,6
72.04712,1000
72.05766,600
72.08352,72
72.13804,6
72.17398,6
72.19296,6
72.27255,9
72.28732,6
72.32871,11
72.38484,8
72.42032,6
73.03242,28
74.08273,7
90.05653,545

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
42.03625,63
42.05138,15
43.02096,1000
43.03366,211
43.11941,26
43.28384,13
44.06183,8
44.11673,10
45.00102,641
45.00847,551
45.04539,136
45.06624,5
45.10147,10
47.14293,5
56.35581,9
61.03188,472
61.04001,220
61.06168,14
72.04559,39
72.06002,24
72.09835,49
73.03218,399
73.0753,8
90.05609,62

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
41.36055,6
42.0356,15
43.02006,114
43.02801,48
43.04186,5
44.99975,1000
45.00854,392
45.02303,30
45.03631,58
45.04451,38
45.05973,5

Name: 5-VALEROLACTONE
Precursor_mz: 101.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
SMILES: C1CCOC(=O)C1
Formula: C5H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
41.0428,23
41.04935,36
43.02112,203
43.03648,37
45.04492,25
55.05625,1000
55.06569,522
55.08372,35
55.09386,18
55.14017,8
55.60561,10
56.04977,45
56.06258,30
57.04253,51
59.05154,237
59.06185,202
59.08276,11
69.0713,105
69.0906,21
69.10394,7
74.09695,76
74.12675,6
83.05393,178
83.0723,76
83.0892,9
101.06017,177

Name: 5-VALEROLACTONE
Precursor_mz: 101.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
SMILES: C1CCOC(=O)C1
Formula: C5H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
39.02481,57
39.03315,62
41.03941,101
41.05784,10
46.0678,29
53.03976,154
53.05725,24
53.33858,18
53.35484,6
55.05629,1000
55.06556,458
55.09424,18
55.35455,15
57.0588,87
57.07665,19
59.05105,502
59.0806,24
83.05386,45
83.06283,105
94.06129,35

Name: 5-VALEROLACTONE
Precursor_mz: 101.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
SMILES: C1CCOC(=O)C1
Formula: C5H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
42.03534,765
43.01859,1000
43.03039,512
43.05807,27
44.99815,291
45.00995,156
53.03967,773
53.05225,313
55.06795,253
80.82643,27

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
39.02485,19
65.03979,57
65.05648,12
74.02466,9
77.0398,150
77.0514,85
92.05081,19
92.06973,5
93.0586,58
93.06961,47
94.06674,327
94.07826,183
94.32709,7
105.04611,16
120.04416,64
120.05772,30
121.03247,23
121.05717,6
138.05553,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
41.03895,21
41.05335,8
42.0435,13
51.02399,38
65.04075,627
65.05034,359
65.09786,8
67.05559,47
67.06691,26
75.02397,33
75.03631,27
77.04008,1000
77.05092,490
77.08688,21
77.32841,6
77.37445,8
78.03616,20
78.04505,25
92.02978,8
92.05071,216
92.06262,79
93.03459,71
93.0581,252
93.06956,148
94.06788,391
94.1021,12
94.11731,7
103.01731,38
103.03155,21
120.04378,133
120.05979,63
121.02899,68
121.04325,46
121.058,7
138.05515,287

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
39.02497,636
39.05853,9
40.02983,25
40.03668,32
40.04461,6
41.0602,5
51.02459,361
51.03427,128
51.06588,14
51.07867,6
54.04843,11
65.03948,1000
65.0509,352
65.08338,17
65.22776,8
65.27489,7
65.28264,7
65.30215,8
66.04858,119
66.05721,48
66.06776,19
67.05486,47
67.0678,14
74.0156,21
75.02464,293
75.03469,179
75.25853,7
77.03958,396
77.05109,169
77.08721,7
77.121,8
78.04017,13
78.04813,28
92.0508,67
92.06289,84
93.05706,192
93.07078,68

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
39.02485,19
65.03979,57
65.05648,12
74.02466,9
77.0398,150
77.0514,85
92.05081,19
92.06973,5
93.0586,58
93.06961,47
94.06674,327
94.07826,183
94.32709,7
105.04611,16
120.04416,64
120.05772,30
121.03247,23
121.05717,6
138.05553,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
41.03895,21
41.05335,8
42.0435,13
51.02399,38
65.04075,627
65.05034,359
65.09786,8
67.05559,47
67.06691,26
75.02397,33
75.03631,27
77.04008,1000
77.05092,490
77.08688,21
77.32841,6
77.37445,8
78.03616,20
78.04505,25
92.02978,8
92.05071,216
92.06262,79
93.03459,71
93.0581,252
93.06956,148
94.06788,391
94.1021,12
94.11731,7
103.01731,38
103.03155,21
120.04378,133
120.05979,63
121.02899,68
121.04325,46
121.058,7
138.05515,287

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
39.02497,636
39.05853,9
40.02983,25
40.03668,32
40.04461,6
41.0602,5
51.02459,361
51.03427,128
51.06588,14
51.07867,6
54.04843,11
65.03948,1000
65.0509,352
65.08338,17
65.22776,8
65.27489,7
65.28264,7
65.30215,8
66.04858,119
66.05721,48
66.06776,19
67.05486,47
67.0678,14
74.0156,21
75.02464,293
75.03469,179
75.25853,7
77.03958,396
77.05109,169
77.08721,7
77.121,8
78.04017,13
78.04813,28
92.0508,67
92.06289,84
93.05706,192
93.07078,68

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
117.0772,11
117.09011,7
132.08553,5
143.08019,8
144.08733,1000
144.10148,487
144.14854,54

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
77.04433,6
91.0614,26
91.0731,15
102.06555,5
115.06074,33
115.07468,25
116.05627,11
117.07896,159
117.11778,5
118.07141,14
127.06156,43
127.07434,26
128.06747,24
128.08145,10
129.06753,5
132.08685,13
142.07198,5
143.08015,115
143.09348,80
144.08691,1000
144.10188,541
144.14853,48
144.16448,24
144.19123,7
144.23797,7
144.53843,5
145.07068,9
145.08585,8
155.06863,11
155.08108,9

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 81
39.02898,62
39.0397,16
41.04558,20
41.05387,26
41.06273,6
51.02957,61
51.04404,26
63.03058,45
64.03875,13
65.04485,232
65.05854,66
65.07323,7
66.04017,39
67.049,51
67.06568,15
75.03907,11
77.04528,450
77.05669,165
77.09248,7
77.16317,9
78.06491,43
78.07844,8
87.029,24
89.04626,224
89.05697,183
89.08059,12
89.09579,6
90.05337,383
90.06483,146
90.10412,7
90.58736,6
91.06157,880
91.07233,456
91.0948,42
91.12627,11
91.26722,6
91.82576,7
93.07783,21
101.04678,43
102.05135,57
102.06414,54
103.06009,68
103.07334,35
105.07558,22
114.1385,6
115.0611,1000
115.0732,560
115.12958,11
115.15416,9
115.38641,8
115.505,8
115.54606,10
115.81153,11
115.83756,5
116.06865,212
116.08187,101
116.32948,7
117.06441,690
117.07641,528
117.13224,10
118.07379,47
126.0536,82
126.06713,41
127.0615,285
127.07487,156
127.12115,8
128.05918,87
128.06762,69
128.08258,45
129.06563,114
129.07996,43
142.07153,97
142.08835,68
142.32859,7
143.0803,557
143.09246,367
143.34197,15
144.08753,135
144.10347,92
144.12041,16
145.09033,31

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
52.55188,15
83.05314,54
98.20991,10
99.08323,24
157.08257,8
172.08807,32
202.00723,29
202.01981,63
208.10109,28
209.1724,25
226.1478,26
243.09197,1000

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
44.06085,304
46.06809,164
46.08373,11
46.11912,38
76.08786,11
99.04848,54
99.07227,17
124.54139,28
152.74477,14
162.10083,214
162.12229,118
172.09338,331
178.16302,9
186.38181,9
198.06802,1000
198.09287,355
198.14618,15
198.16624,55
198.33746,38
198.6116,61
199.14631,346
199.17165,128
199.22166,13
200.08904,500
200.10279,324
200.12279,77
227.18197,91
243.09195,305

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
43.05783,479
44.07045,35
57.07406,292
77.28355,46
89.94563,178
91.05633,224
91.07811,45
101.12432,48
102.71997,52
103.05595,1000
103.07242,708
103.09714,67
118.06814,528
118.08922,263
146.09761,370
158.09453,376
173.12038,87
174.10954,172
174.14146,41
198.07004,157

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
77.03954,22
77.05221,10
91.05542,7
93.07182,18
103.05456,85
103.06745,51
120.08235,1000

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
42.03535,16
51.03163,11
77.03999,234
77.05033,129
79.05816,12
79.06784,12
80.04962,6
91.05545,135
91.06601,70
93.07039,125
93.08279,45
95.06091,6
102.06279,9
103.05449,1000
103.06704,477
103.10741,36
103.1325,6
103.65247,6
105.05861,6
118.06613,21
119.074,19
120.08122,406
120.09291,200
120.12163,17

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
39.02423,15
41.04893,16
42.0353,23
43.02087,11
43.04304,7
50.0163,11
51.0249,251
51.03364,124
51.05135,9
53.04135,16
63.02643,8
65.03965,120
65.05136,72
76.03184,6
77.04084,1000
77.08645,34
78.04843,38
78.06335,12
80.04923,9
91.05482,180
91.06676,73
92.05957,7
102.0461,32
102.0619,13
103.05472,102
103.0675,64
104.06656,10
105.05273,11
118.064,33
118.08347,7

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
73.02926,9
115.05499,8
117.0731,27
143.06951,11
144.08018,1000
144.09532,473
144.14244,18
144.16258,8
144.38056,8
144.74484,6
145.09053,13
145.74354,8
162.09131,103

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
39.02468,16
43.02029,10
82.05193,11
91.05507,12
103.05406,9
115.05458,120
115.07343,34
116.03544,12
116.04838,42
116.06677,21
117.06992,247
117.08345,133
117.11171,9
122.11098,6
127.05457,113
127.06745,76
127.40083,9
127.59446,7
128.04971,42
128.07259,17
143.07608,135
143.11496,6
143.26879,11
144.05425,18
144.08052,1000
144.09458,521
144.15611,8
144.42833,6
144.9541,9
155.05953,49
155.07805,41

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 54
39.02397,74
41.0401,54
41.75534,20
51.0336,72
53.04079,79
65.03864,115
65.05796,15
66.04824,35
77.03936,654
77.05185,198
77.06634,28
77.08693,9
77.3464,8
89.03798,385
89.05493,90
89.06993,22
89.08994,7
90.04728,349
90.05652,240
90.10948,7
90.17572,6
90.26292,7
91.05379,1000
91.06618,377
91.0875,41
91.10507,30
91.26434,7
101.05073,63
103.05409,144
103.07628,33
104.30055,12
115.05603,389
115.07908,62
115.0956,19
115.15525,9
116.06427,96
116.07777,48
117.05674,529
117.07046,274
127.05334,153
127.07941,49
128.04885,119
129.05773,47
129.07717,5
130.06485,491
130.08046,179
130.10343,18
130.26824,36
140.04779,50
140.07583,17
142.06867,105
143.07318,358
143.08643,186
143.27881,23

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
119.0365,20
119.04912,9
125.00536,6
126.01331,21
126.02621,10
133.05211,8
134.05966,16
134.07352,9
152.01595,24
152.03109,12
167.0424,1000

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
67.03153,11
67.04167,6
70.98499,10
71.99248,10
92.02592,22
92.03777,11
94.04155,18
94.05279,8
97.99492,10
98.00761,6
99.00271,26
99.01524,14
106.04156,64
106.05277,32
107.04972,6
113.01859,6
119.0363,355
119.04977,170
120.04429,8
121.05206,38
121.06602,18
125.00552,74
125.01819,38
126.01297,309
126.0269,143
133.05166,47
133.06565,22
134.06136,168
140.02899,19
140.04348,9
152.01573,437
152.03123,213
167.03935,1000

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 82
40.02002,33
40.02805,17
42.03606,19
42.04412,11
43.03098,32
43.03952,13
44.98169,42
44.98975,26
46.99783,5
52.02032,17
52.03007,6
53.01542,15
53.0277,31
53.03775,12
54.02372,88
54.03281,45
55.03147,41
55.04116,21
58.99679,5
59.99286,8
65.01605,247
65.02605,128
66.02354,49
66.03372,24
67.0316,188
67.04176,101
68.03877,12
69.04696,7
69.97683,6
70.0425,97
70.05312,46
70.98467,672
70.99588,312
71.99276,94
72.00334,43
72.99997,6
77.01578,31
77.02694,15
79.03115,33
79.04186,18
80.03923,33
80.0504,13
81.03465,204
81.04568,110
81.97681,9
82.9846,123
82.99466,62
83.99176,14
84.0039,6
86.00771,12
86.01867,7
92.02713,402
93.03427,58
93.04623,31
94.04153,50
94.05284,20
95.99256,5
97.99474,517
98.00664,251
99.00285,111
99.01548,52
106.04194,37
106.05458,20
107.04899,61
107.0609,30
108.0439,7
108.98733,6
119.03638,317
119.04921,149
120.04431,31
120.05674,18
121.0529,16
125.00518,1000
125.01861,479
126.01307,91
126.02622,49
133.05101,12
133.0654,6
134.05982,41
134.07325,21
152.01855,194
167.03945,9

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
45.03964,184
45.04968,143
45.05898,13
54.05126,8
59.07555,10
78.05186,21
89.06824,530
89.11588,8
107.07727,31
107.11127,10
113.07573,14
117.03811,64
117.05934,14
125.06913,13
133.09072,84
133.10971,60
133.1259,7
134.04157,21
134.06152,6
137.10092,22
137.12459,13
145.03483,360
145.04985,189
145.30262,7
149.06545,67
149.09191,12
151.08199,15
177.06047,1000
177.07523,423
177.11966,63
177.13326,71
177.17027,12
177.20711,9
177.2767,5
177.31835,16
177.51852,8
177.5544,6

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
45.04029,1000
45.04814,600
45.06508,34
45.0822,11
45.35555,7
55.06036,37
67.24538,10
79.05782,9
89.04385,276
89.06194,157
89.08945,18
93.05514,36
95.08394,41
97.06939,49
105.05693,21
107.05282,31
117.03938,497
117.09754,31
117.11634,8
117.14643,8
117.16124,6
121.08661,38
134.04205,251
134.05679,95
134.0858,5
137.06787,14
137.07983,29
145.03374,683
145.04998,243
145.11679,8
149.066,331
149.0793,247
149.12833,7
149.14896,6
177.05768,85

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
45.03966,1000
45.0487,560
45.16853,9
45.18552,7
45.45389,6
55.03668,40
63.02889,335
63.04224,64
63.0557,14
63.06961,8
65.04618,106
65.06368,35
77.04484,51
77.05894,35
78.05396,191
78.06603,146
79.06091,21
79.08253,7
82.34772,18
89.04547,982
89.05657,611
89.08031,30
89.11564,6
89.37494,18
90.46725,6
105.03998,167
105.05306,70
105.07479,11
106.04706,23
108.0411,29
117.03816,185
117.05433,93
117.08302,6
123.10024,39
134.06163,14
135.04962,47
135.07339,15
152.85094,8
165.14788,34

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
45.03964,184
45.04968,143
45.05898,13
54.05126,8
59.07555,10
78.05186,21
89.06824,530
89.11588,8
107.07727,31
107.11127,10
113.07573,14
117.03811,64
117.05934,14
125.06913,13
133.09072,84
133.10971,60
133.1259,7
134.04157,21
134.06152,6
137.10092,22
137.12459,13
145.03483,360
145.04985,189
145.30262,7
149.06545,67
149.09191,12
151.08199,15
177.06047,1000
177.07523,423
177.11966,63
177.13326,71
177.17027,12
177.20711,9
177.2767,5
177.31835,16
177.51852,8
177.5544,6

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
45.04029,1000
45.04814,600
45.06508,34
45.0822,11
45.35555,7
55.06036,37
67.24538,10
79.05782,9
89.04385,276
89.06194,157
89.08945,18
93.05514,36
95.08394,41
97.06939,49
105.05693,21
107.05282,31
117.03938,497
117.09754,31
117.11634,8
117.14643,8
117.16124,6
121.08661,38
134.04205,251
134.05679,95
134.0858,5
137.06787,14
137.07983,29
145.03374,683
145.04998,243
145.11679,8
149.066,331
149.0793,247
149.12833,7
149.14896,6
177.05768,85

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
45.03966,1000
45.0487,560
45.16853,9
45.18552,7
45.45389,6
55.03668,40
63.02889,335
63.04224,64
63.0557,14
63.06961,8
65.04618,106
65.06368,35
77.04484,51
77.05894,35
78.05396,191
78.06603,146
79.06091,21
79.08253,7
82.34772,18
89.04547,982
89.05657,611
89.08031,30
89.11564,6
89.37494,18
90.46725,6
105.03998,167
105.05306,70
105.07479,11
106.04706,23
108.0411,29
117.03816,185
117.05433,93
117.08302,6
123.10024,39
134.06163,14
135.04962,47
135.07339,15
152.85094,8
165.14788,34

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
117.07225,17
118.07391,22
130.07534,23
132.08012,98
144.07981,196
144.09779,77
144.38664,8
145.07579,232
145.08941,102
159.09373,1000
159.15796,32
159.17623,15
159.26036,8
159.2858,16
159.31124,9
159.33865,7
159.782,6
170.06312,29
187.0888,727
187.17603,5
187.76286,8
188.88267,15
204.113,43

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
89.04056,13
92.06357,26
115.05493,28
115.06559,28
116.05988,49
116.08546,13
117.05721,32
117.06861,54
117.08783,12
118.06676,21
118.45612,7
118.73994,6
127.05253,36
127.07531,7
130.06457,200
130.07822,141
132.08081,578
132.10351,114
132.15472,7
132.34173,10
142.07715,39
143.07075,33
143.09395,10
144.08093,439
144.09414,241
144.21426,8
144.26438,8
144.44207,10
145.07901,250
145.10345,53
145.12126,14
145.36834,5
159.09114,1000
159.1071,534
159.15573,25
159.17254,14
159.20272,12
159.22464,6
159.30229,5
159.42161,5
159.47468,12
159.60635,9
159.61952,11
159.7749,11
170.06002,130
170.07282,92
170.11061,5
170.57494,6
187.09505,47
187.11858,9

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 78
44.01456,106
51.02606,80
51.03372,81
51.04361,8
66.03689,24
67.04596,22
77.03849,292
77.05634,74
77.06856,7
78.04821,81
79.07648,7
81.04669,72
81.05713,49
89.03807,54
89.07006,6
90.05239,20
90.05991,39
91.06319,186
91.0917,8
91.31404,13
91.35057,7
103.05627,83
104.04926,62
104.08405,8
105.06864,214
105.08771,46
115.05553,661
115.08827,28
115.12264,19
115.21103,7
116.04504,24
116.07797,18
116.25778,15
116.38142,8
116.51266,8
117.05759,1000
117.06952,640
117.13087,15
117.18879,22
117.30167,13
118.06319,84
118.07448,35
118.42078,11
127.05586,68
128.06416,43
130.04215,31
130.065,946
130.07854,454
130.10229,48
130.12525,24
130.13717,21
130.38357,18
130.53785,19
130.54596,24
130.62522,7
131.00846,12
132.08167,496
132.14219,7
132.20007,6
132.24262,15
132.2746,8
132.39451,7
133.00378,8
140.04941,110
140.0675,67
142.0654,201
142.08185,115
142.11463,15
143.07266,123
143.08952,40
144.08406,87
144.10582,24
144.28525,16
144.98733,14
157.07899,21
157.09206,37
159.11504,22
162.52171,16

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 52
76.05023,39
113.06199,14
133.10308,9
155.03709,5
173.15325,12
199.14678,35
199.17638,8
204.11166,38
204.13317,13
210.12463,17
210.14671,5
215.17373,10
227.14529,32
245.21465,7
265.19149,23
288.15631,15
319.24001,45
319.28365,7
337.25262,152
337.27511,132
338.24629,6
370.24295,8
384.29951,12
412.28474,922
412.40529,11
412.55695,6
412.64265,7
412.68351,10
412.70973,6
413.08964,11
413.27802,15
413.30953,10
413.51015,7
413.65313,6
413.90932,8
430.29674,1000
430.42453,8
430.45697,5
430.50197,11
430.58159,7
430.70742,18
430.76816,10
430.97302,15
431.02155,8
431.29088,28
431.32525,21
448.30769,318
448.38565,9
448.44432,6
449.71755,6
466.24798,15
466.32011,378

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 87
51.02233,11
76.04092,48
76.0565,7
85.06601,58
85.08244,19
107.0832,20
125.10102,10
135.11984,12
143.08174,28
145.1128,14
145.12955,5
156.0693,21
158.08154,46
158.09523,48
159.11584,38
159.13274,15
161.12955,34
161.14662,15
165.14547,17
175.15367,16
183.13076,9
187.1094,13
191.13881,18
198.92634,5
199.14437,39
208.12756,14
209.135,42
211.14714,20
213.16117,26
213.18466,32
215.18182,25
215.21451,6
217.15454,12
224.13607,38
225.1596,27
227.14219,126
227.17242,52
229.15889,18
237.159,13
237.18442,9
241.14748,11
241.1943,9
245.18825,12
259.1678,17
264.15734,49
264.19253,6
279.21393,15
283.2388,9
289.18185,6
293.2236,8
293.24349,10
295.20635,40
295.2349,20
295.27055,8
296.20887,8
302.17177,13
306.20583,17
306.23695,5
317.22664,18
319.2421,106
319.26101,59
319.67524,5
319.76859,6
336.87307,9
337.25248,389
338.01724,6
344.21699,6
355.55251,10
370.22843,21
412.28282,1000
412.3909,13
412.64258,7
412.67286,10
412.7802,6
413.10377,7
413.28473,27
413.3288,6
413.67605,7
413.80328,5
414.02951,6
414.2558,7
414.29117,9
414.71565,7
430.29316,97
430.31464,94
448.31098,23
466.31595,11

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 186
55.02045,169
55.05473,287
55.06726,90
60.05442,194
60.07295,42
67.05494,207
67.06922,38
69.07312,44
76.04051,1000
76.05631,283
76.19941,7
76.27134,46
76.41716,6
76.66633,11
77.03962,172
79.0795,11
81.06994,571
81.08831,119
81.11621,6
83.1,96
85.0673,51
85.07876,84
89.14216,12
93.07216,321
93.089,181
95.08499,615
95.10245,179
95.12162,30
98.06211,165
98.09258,28
98.15832,33
99.04523,63
99.05546,68
105.06926,324
105.10748,10
107.08747,364
107.10076,314
107.1265,15
107.15189,10
109.10044,160
109.12237,51
111.08212,40
117.08341,118
119.10365,89
119.11885,9
121.0993,295
121.11831,48
121.13357,8
123.09241,155
123.10733,23
127.1159,134
127.12606,212
131.08532,220
133.10131,153
133.12714,34
135.11633,227
135.14297,15
137.11379,58
141.10146,6
142.09383,120
142.12284,7
143.0821,227
143.10563,41
144.02589,7
145.10268,119
147.07838,81
147.11552,237
147.12974,204
147.14861,32
147.16662,15
147.18397,6
149.12945,207
149.15222,51
155.12088,6
157.11381,237
157.15296,9
157.83326,19
158.08043,406
158.16085,12
158.19799,8
158.31672,11
158.65068,11
159.11383,171
159.14113,54
159.57554,22
161.14021,228
161.19943,8
164.10663,37
164.13334,16
166.12491,38
169.0995,305
169.12835,77
169.17086,14
171.11831,288
171.14585,103
172.09267,54
173.13041,76
175.10791,274
175.14812,172
177.12286,50
177.15425,15
181.12143,85
181.1682,6
183.11447,319
183.14184,75
185.10688,44
185.13311,129
185.16563,33
187.10963,184
187.149,122
187.18071,21
189.12593,97
189.15889,61
189.18754,7
189.30022,11
195.13643,7
197.13698,130
199.16649,259
199.51491,17
200.12525,147
200.15122,64
201.16751,54
203.16359,7
209.1306,584
209.1546,240
209.19916,9
209.31735,10
209.49334,15
209.91006,34
209.93539,14
210.14195,210
210.19225,23
211.17072,117
211.41825,21
212.12611,85
213.15956,316
213.18076,200
213.21068,18
214.17582,25
214.19107,49
223.14501,280
223.17316,86
223.23794,6
225.1621,210
225.17616,234
225.19698,43
227.14272,454
227.16805,357
227.19972,67
228.36292,13
229.15693,189
229.17217,166
229.19701,16
239.19555,244
241.15482,351
241.18368,137
241.21274,65
245.18739,49
245.22122,6
252.17959,27
253.15839,78
254.19778,55
254.22547,31
255.16886,69
255.20155,31
255.22376,21
263.17572,14
277.18816,40
279.21165,56
281.18363,43
281.26522,10
293.22613,114
293.26171,22
293.93977,9
295.24133,81
295.25845,62
309.22171,36
319.23884,298
319.26038,173
320.25598,41
320.35296,9
337.25266,350
337.28321,187
337.58933,12
337.93528,14
430.28111,10

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
41.04219,21
60.75921,6
69.07238,249
69.08744,57
72.17374,6
77.03827,13
79.07051,16
91.06874,11
93.0704,19
101.05426,24
104.98264,101
104.99755,54
106.06248,20
111.08216,24
111.10845,8
119.03637,45
119.06229,7
121.06502,78
121.08805,14
122.06902,32
127.05915,41
136.06115,1000
136.07602,649
136.12324,13
136.26921,18
136.38281,7
136.60989,5
137.69879,9
138.08997,27
148.0648,135
148.36722,7
154.04237,31
159.04537,49
163.14257,8
169.01522,26
169.02682,23
170.0811,39
171.06621,18
187.02454,299
187.04454,72
187.06658,19
204.04758,136
204.07174,54
204.12333,763

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
41.04891,22
46.99649,40
47.01289,6
55.06352,18
65.01347,73
68.86212,44
69.03518,84
69.07046,928
69.08326,336
69.11321,16
69.27615,44
69.29528,11
70.08141,38
70.09304,9
73.0116,121
73.04127,6
77.05034,64
77.06267,16
78.98402,58
79.0563,109
79.07557,19
91.05372,175
91.06871,113
91.09527,7
91.22419,16
93.07108,257
93.09409,35
93.12287,6
95.09667,110
95.11368,15
97.01362,136
101.05436,50
102.96728,14
104.98317,217
105.00254,71
119.02982,12
119.05097,57
121.06553,25
121.07658,33
122.07347,77
122.09962,16
125.05856,73
136.06468,1000
136.20026,8
136.31789,21
136.56955,9
136.79495,13
137.03738,44
148.0624,103
148.18865,19
153.03392,73
153.05954,21
159.03228,49
159.04563,24
159.1155,53
187.02394,53

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
41.04069,1000
41.04744,535
41.06894,40
59.00869,24
64.9972,240
65.01609,300
65.03373,42
69.0581,29
69.07048,628
69.08484,155
69.09864,22
72.04428,183
72.07376,10
77.03826,106
77.05325,109
79.05498,326
79.0736,116
79.08596,20
82.06496,138
91.05482,313
91.07349,43
91.08534,10
92.02703,290
92.04706,43
92.47573,7
93.0696,216
93.0893,39
93.59291,9
94.04329,66
94.05403,138
97.00907,107
102.97037,137
102.99178,66
103.05523,178
104.98342,355
105.00455,154
108.37472,6
119.03501,837
119.04737,437
119.07751,15
122.06995,257
122.09535,62
122.12842,10
131.07497,177
131.11443,21
136.06329,132
136.07457,227
148.08364,37

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 40
55.05539,9
55.06602,6
67.05488,9
79.057,6
81.07049,26
81.08221,9
93.06988,23
93.08261,9
95.08521,43
95.09627,19
98.09691,9
98.10854,5
101.04225,281
101.05446,153
104.98283,56
104.99457,26
105.06997,15
105.08238,6
106.07726,5
115.05628,5
123.08016,57
123.09312,26
127.05726,97
127.07113,45
137.04195,25
137.05606,16
138.04942,16
138.06327,8
140.10673,38
140.12086,21
145.0132,7
155.05155,21
155.0656,11
161.04474,773
161.05936,410
171.02885,159
171.04377,78
189.03934,1000
189.05503,538
206.06464,24

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 109
41.03969,9
43.01861,9
43.05587,16
43.0634,10
44.01501,16
44.9801,9
55.0189,15
55.02912,7
55.05507,122
55.06525,50
56.04991,11
57.03478,6
58.99594,21
59.00574,10
59.03801,21
59.04758,15
61.01199,18
61.02211,8
65.0389,8
67.05609,63
67.0655,45
69.07095,16
69.08162,11
70.99662,9
71.0068,5
73.01175,23
73.02201,13
77.04036,23
77.05046,13
78.96818,38
78.97777,22
79.05498,75
79.06537,36
81.03423,5
81.07063,191
81.08226,86
83.08516,11
84.04402,10
85.01197,38
86.06036,15
86.07209,10
87.02666,34
87.03874,16
91.05497,39
91.06657,15
92.9827,10
93.07028,217
93.08255,91
95.08578,287
95.09815,129
96.08041,7
97.01123,6
97.1006,16
97.11426,7
98.05949,7
98.0969,67
98.10789,30
99.0268,17
99.03922,9
101.04203,1000
101.05433,475
102.96595,6
102.98012,6
103.0554,6
104.98305,227
104.99453,101
105.06988,85
105.08279,42
106.07796,47
106.08985,21
107.08497,32
107.09953,9
109.01009,7
110.01736,8
110.03042,5
111.02536,23
111.04054,11
113.04128,22
113.05506,10
115.05831,22
118.99953,16
121.0657,9
123.08035,117
123.09319,55
124.08879,6
125.04139,11
125.05456,7
127.02069,7
127.0573,530
127.07127,255
135.02592,11
135.03986,7
137.04103,105
137.05426,49
138.04956,81
138.06343,46
140.10605,31
145.0131,18
145.02725,9
147.02982,11
147.04194,5
155.05194,19
155.06929,12
161.04446,396
161.05927,194
171.02846,131
171.04422,70
189.03845,67
189.05493,35

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 180
39.031,18
41.03948,376
41.04736,128
42.04659,13
42.05427,9
43.01851,91
43.02711,36
43.03879,6
43.05596,90
43.06901,16
44.01386,199
44.02269,87
44.03771,8
44.05936,11
44.08182,6
44.98007,215
44.98906,98
45.98694,37
46.99565,123
47.00355,54
51.02661,29
51.03351,43
53.03985,194
53.0492,119
55.01951,191
55.02836,87
55.05579,983
55.06482,565
55.09517,13
55.10355,7
55.16778,5
55.2143,8
55.40031,6
56.05138,40
56.06065,16
57.05936,14
57.07103,70
57.08535,12
58.99711,260
59.00613,164
59.03852,243
61.01171,282
61.0222,120
64.95172,35
64.9709,5
65.04082,112
65.05819,22
65.06896,6
66.04831,63
66.05657,62
66.07652,9
67.02922,9
67.05523,958
67.06602,495
67.10754,5
67.15377,5
67.50318,8
68.07393,17
69.07111,40
69.08104,44
70.99647,55
71.00851,15
71.04889,8
72.00433,57
72.02018,18
72.0468,54
72.05524,49
73.01212,269
73.0229,131
73.04286,7
73.32925,9
77.039,1000
77.05032,434
77.0982,6
78.04802,39
78.05962,21
78.96764,362
78.97955,138
79.05533,721
79.06685,350
79.10353,9
80.06333,50
80.07382,45
81.04683,15
81.07058,620
81.08194,335
81.11835,7
84.00195,25
84.0178,6
84.0593,17
85.0116,427
85.02377,203
85.11392,12
86.01711,23
86.03305,7
86.05938,14
86.07514,13
86.09836,17
86.98826,14
87.02686,182
91.05542,476
91.06624,257
91.10556,7
91.37043,5
92.06258,5
92.98316,19
92.99644,13
93.05795,5
93.07036,525
93.08267,201
93.10473,14
93.12215,8
95.06923,15
95.08533,238
95.09813,101
96.04602,7
97.01061,59
97.02496,28
97.07468,14
98.01863,13
98.06242,16
98.0963,50
98.11319,12
99.0271,59
99.03848,37
101.04271,269
101.05401,189
101.153,5
101.27666,6
102.96885,15
103.05385,36
103.06914,14
104.0728,6
104.98264,406
104.99534,253
105.06982,114
105.08329,56
106.07638,51
106.08999,17
106.69508,5
107.04722,14
109.0084,18
109.09878,16
109.11347,6
110.01799,72
110.04254,7
111.0263,43
112.03547,13
112.05499,5
112.0881,6
113.04239,15
113.05707,9
115.05486,53
115.07287,21
117.9885,7
118.99742,15
121.08525,17
121.10549,8
123.03558,8
123.08078,59
125.03884,19
125.05797,7
126.03663,17
126.05192,10
127.05812,193
128.98374,13
132.09831,15
133.01325,7
134.09361,9
135.02605,36
135.04635,35
135.06254,6
137.04188,13
137.05435,10
138.05161,11
138.06376,14
139.61904,7
147.03808,17
147.09614,8
161.04495,12

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
67.05725,5
67.0665,13
95.08542,8
99.05931,7
101.02686,13
101.04431,8
123.10042,6
128.54184,8
157.09962,6
181.10272,10
185.04,25
229.11903,6
239.16356,10
241.15737,14
241.17246,8
265.16194,7
267.1752,10
268.13075,5
281.153,5
281.18727,15
291.17867,6
299.19662,6
301.17081,6
309.18337,31
309.20562,16
327.195,68
327.22736,13
328.01045,19
328.03646,9
329.01799,8
345.20555,9
369.21244,9
387.22513,19
387.26155,7
404.79919,6
405.05488,1000
405.15235,15
405.22677,347

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 78
43.0191,17
43.0296,12
61.0292,6
77.03957,8
81.07077,9
83.05056,11
97.06435,14
107.09831,12
117.06938,12
119.08358,9
121.06606,23
121.07667,16
121.10419,10
122.0685,9
122.08481,9
123.08141,7
135.0797,10
145.09763,6
147.11809,6
148.08521,11
149.09732,10
159.11555,12
161.09928,12
163.11327,6
163.12586,9
171.11734,7
171.13004,7
173.09512,5
183.11616,8
184.03558,9
185.0399,22
185.06478,12
185.09125,13
185.13109,21
185.15299,8
187.11673,10
201.12591,12
203.08048,7
205.09971,10
205.14079,7
219.00467,10
219.01752,7
229.1204,10
235.12495,7
237.12687,6
239.1424,11
241.15796,40
241.18511,13
250.97044,6
261.07182,12
262.08243,10
267.17194,16
267.20362,17
281.18758,17
281.20933,12
285.19174,12
287.19809,7
291.17986,12
291.19861,9
295.05701,6
296.04322,27
309.18264,58
309.20771,36
327.19249,54
327.22063,19
328.01397,163
328.03372,76
329.01526,13
331.12258,6
345.20559,15
345.22583,15
369.2069,9
387.20874,17
387.24218,8
404.99495,5
405.05596,1000
405.18632,6
405.22097,32

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 219
41.04083,54
41.05598,13
43.01979,110
43.0287,47
43.05881,17
61.02845,33
67.058,30
67.06649,56
69.05012,8
69.06745,10
69.08189,12
71.05179,16
77.05398,17
79.0561,20
79.06874,9
81.07296,26
81.08268,19
83.05935,26
91.06919,29
93.07282,55
93.08981,35
97.06539,191
97.07777,92
102.04619,11
105.07262,30
105.08336,37
105.09763,5
107.04882,22
109.06507,13
109.07813,13
109.5577,6
112.12373,42
112.14793,15
115.05437,18
115.07015,13
119.0863,110
119.099,41
120.11539,13
121.06625,55
121.08455,31
123.04549,8
123.08156,60
123.0931,35
123.11966,25
125.06348,29
125.08624,10
128.07699,7
129.07506,13
131.09032,37
131.11046,12
133.06456,60
133.0774,29
133.10487,22
133.12401,7
141.06984,24
141.08687,8
141.96342,41
142.00369,5
142.97025,32
143.10317,22
144.09131,42
144.11922,10
145.0642,21
145.07846,20
145.10135,73
145.11399,31
147.09459,8
147.11735,39
149.16438,8
149.55509,5
152.06375,55
152.09379,8
153.07705,26
154.07477,22
154.10217,9
155.08305,36
155.10663,11
157.12359,30
158.11021,8
159.09388,6
159.11969,36
160.05097,22
161.09401,10
165.09291,7
167.10441,14
169.1037,23
171.04823,26
171.11893,12
171.13458,13
172.03173,37
172.05784,8
173.09483,35
175.05244,15
175.07593,14
175.11231,5
183.02716,54
183.04935,26
183.11962,39
184.03416,358
184.04975,141
184.08091,9
184.3307,5
184.45811,7
185.04132,913
185.05791,427
185.13338,18
185.27816,8
185.3417,8
185.44106,5
185.48365,5
185.50732,7
185.73457,5
185.80564,9
186.01885,29
186.04971,131
186.06235,84
186.1231,7
186.39322,11
188.03555,49
188.05576,17
189.08952,6
189.12801,15
189.9445,5
192.00123,27
192.11064,15
193.1216,28
194.10495,6
195.11822,25
196.08578,21
196.1193,6
199.14841,34
199.17748,9
201.16218,31
201.19311,12
207.00529,16
207.02144,21
208.14289,30
211.11209,12
211.14496,21
211.17056,5
213.12613,66
213.15037,22
216.00669,30
216.02701,9
216.3693,8
217.01136,20
217.03306,18
217.99355,39
218.01062,17
218.4598,6
219.00233,1000
219.09755,9
219.20339,12
219.23089,6
219.32256,6
219.55516,10
219.93634,6
220.00753,75
220.02345,43
220.12707,7
220.14252,13
221.03564,24
221.06638,8
221.0975,10
221.12851,34
223.1742,14
225.13036,9
226.13268,37
226.1616,9
227.14743,12
227.45653,8
228.09256,18
228.14884,8
229.10205,16
230.11199,17
233.09924,7
237.15973,39
239.1806,16
241.15287,34
241.1842,10
249.1555,16
249.97111,31
250.97276,105
253.15461,33
258.0697,19
259.05911,16
259.07547,38
260.06486,145
260.08567,100
261.07111,81
261.09357,72
262.07911,50
262.09916,37
264.06851,5
279.16658,6
281.14994,9
281.18918,7
282.02461,5
286.1949,13
292.05988,18
293.04235,26
293.0709,11
294.05719,24
294.07347,9
295.03093,89
295.05068,60
295.08625,17
296.04206,128
296.06338,71
327.34554,5
328.01304,621
328.03303,360
328.10256,5
328.82467,6
329.01171,89
329.04004,57
329.06419,7
343.92831,12
405.05973,40

Name: METHYL VANILLATE
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
59.01425,382
59.02883,56
59.04341,9
59.06206,80
72.08327,235
72.10052,60
77.03845,202
77.04743,72
77.08669,7
79.05543,621
79.06759,181
79.08597,32
81.03224,36
88.49733,23
95.05111,78
95.06096,125
95.11517,8
96.06981,73
107.05132,505
107.06186,335
108.76966,28
117.23049,12
119.14197,8
123.08066,140
124.0512,439
124.06474,190
124.09668,12
133.13157,13
139.10779,57
139.18872,14
140.07618,70
150.79375,15
151.03856,1000
151.05387,477
151.09901,12
151.17826,29
151.22504,47
151.35324,7
151.4174,9
155.17304,5
183.06543,286

Name: METHYL VANILLATE
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 40
43.01806,215
43.03279,142
50.99661,11
55.03648,54
59.0155,1000
59.03188,189
59.04341,27
59.05638,27
59.06236,11
66.84432,11
67.05684,137
67.08599,11
77.03892,329
77.05962,71
79.06741,659
79.37369,18
79.51609,28
79.61475,7
81.05101,45
81.07009,330
81.08857,74
81.10107,37
98.98385,215
99.00735,32
101.07191,90
101.0928,14
105.50249,26
107.04949,526
107.06541,368
108.02063,118
108.04269,19
109.03049,24
109.60086,7
124.05152,326
124.07507,68
136.02568,34
141.08565,103
147.09388,9
151.04123,230
151.05418,270

Name: METHYL VANILLATE
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
41.04055,1000
41.06033,60
41.07311,21
42.03438,231
51.95871,28
52.03164,265
52.04667,33
52.95059,265
55.11391,13
59.63766,33
65.04136,99
67.05909,165
71.0153,275
71.03292,91
77.03877,637
77.0535,267
79.05517,440
79.07361,131
79.08597,24
80.97904,118
80.98845,236
81.03609,203
81.04677,212
81.0728,96
96.95056,36
109.04496,290
109.05949,20
119.39623,18
123.0923,279
123.11925,45

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
65.04252,6
91.05627,108
91.08881,5
95.04915,37
95.06456,21
119.0502,117
123.08082,11
123.09647,5
136.05075,5
151.07507,1000
151.09028,479
151.1386,55
151.15488,21
151.17431,9

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
45.03555,10
65.03992,33
65.04981,22
77.03857,15
79.06539,9
80.06262,9
91.055,1000
91.06684,406
91.12917,7
93.07263,10
95.05027,73
95.06165,34
95.08536,11
95.09892,8
103.05533,17
105.083,5
107.04803,9
108.0565,16
118.04125,7
119.05031,569
119.10712,20
119.11973,7
123.08123,21
136.05446,89
136.06636,66
151.07523,237
151.08984,122

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
39.02442,59
39.03343,22
41.04033,97
41.05228,19
51.02462,57
51.03464,29
52.03478,10
52.30031,6
53.05185,12
62.01816,8
62.02695,10
63.0268,39
63.03403,22
65.04043,1000
65.05042,488
65.09226,28
65.10792,5
67.05812,7
67.06616,10
68.02865,10
77.03966,168
77.05104,66
79.05599,264
79.0664,134
79.10227,6
80.06254,56
80.0785,14
81.04794,6
89.0382,18
90.0501,7
91.0551,905
91.06658,448
91.08881,47
91.10403,35
91.1167,14
91.34085,6
93.03335,24
93.04732,14
95.06435,8
103.05565,8
107.05042,83
107.06535,54
108.05682,59
108.07739,13
118.04047,14
119.04781,33
119.06291,14
135.0549,13

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
115.05319,10
115.06991,7
117.05759,7
132.08359,18
132.0954,21
142.07997,6
160.07647,1000
160.09108,584
160.14135,21
160.15735,10
160.20905,8
160.36791,5
160.66005,6
177.091,7

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
54.03452,9
80.06567,8
83.07845,7
89.05092,5
91.05588,18
103.05349,21
103.06943,11
105.07163,58
105.08311,50
115.05592,147
115.06746,86
116.0673,11
117.05861,69
117.0704,31
131.075,12
132.04849,10
132.08158,216
132.1059,38
132.13932,8
133.0653,82
133.08795,19
133.71734,7
142.06461,83
142.07885,32
143.07123,39
143.0898,20
144.05573,10
144.07304,10
159.07173,36
159.08278,29
159.10187,5
160.07567,1000
160.09132,458
160.20796,10
160.25168,5
160.33201,8
160.3986,5
160.42466,6
161.86717,6

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 100
45.03785,30
51.02428,62
51.03659,15
54.03638,45
54.05139,14
55.01108,8
55.02912,17
62.02558,21
64.0478,17
65.03943,214
65.05273,132
65.0835,5
66.04745,31
66.06027,13
67.04523,92
67.05494,113
77.0408,278
77.05096,150
77.07796,27
77.22473,6
77.76922,5
78.03647,39
78.04544,68
78.05798,16
79.04045,32
79.05432,241
79.06603,103
79.09554,8
87.03598,32
89.04063,231
89.05173,137
89.09027,6
90.05032,38
90.06044,55
91.05501,84
91.07581,21
92.0497,23
92.07989,19
93.06951,13
94.04264,68
94.06105,33
94.07453,6
102.03511,35
103.0531,109
103.07002,31
103.08376,9
104.05172,180
104.0747,36
105.03393,30
105.05729,129
105.07064,167
105.11163,7
106.0686,26
106.09362,6
114.04713,26
115.05611,1000
115.06762,565
115.11308,11
115.18551,6
115.2377,17
115.2603,11
115.33471,7
115.3459,20
115.39874,13
115.42056,7
115.75707,15
116.04868,121
116.06311,82
117.05905,648
117.0965,18
118.05825,80
118.07895,26
120.0451,19
120.08008,25
120.09986,16
121.07786,32
121.10356,9
130.0667,247
131.05071,129
131.06888,99
131.08709,90
132.05604,50
132.08752,45
133.05236,279
133.07165,112
134.07165,17
140.0474,11
141.06981,37
142.0857,72
143.07321,126
143.08691,82
144.05827,39
144.08553,7
158.0615,103
158.07508,101
158.10469,14
159.06924,131
159.08622,60
159.25266,8
160.07262,30

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
71.76163,6
147.03861,9
171.09016,6
177.1077,6
188.221,6
287.9234,11
311.95424,10
352.98394,16
353.01278,12
358.86688,8
381.97108,129
466.85303,25
466.88095,11
479.89311,699
479.9923,7
480.2751,8
480.31376,7
480.42909,8
480.87945,11
480.8984,10
508.86971,111
508.90366,56
525.2348,9
525.31006,7
525.4315,10
525.89844,1000

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
117.09999,8
136.06687,10
185.0589,11
198.08194,11
201.10608,6
209.05827,8
209.07793,6
210.06713,6
210.08259,7
225.07286,7
226.08066,14
226.10276,11
227.06605,7
232.93724,12
232.96259,6
237.04867,15
245.93114,6
255.06369,10
255.08325,6
287.92227,18
287.94309,13
322.94475,8
324.96707,29
324.99022,15
325.97606,21
326.00542,7
335.96741,11
336.96443,10
337.97069,9
339.95354,8
352.98785,99
353.99247,8
358.84114,10
363.95595,16
363.98952,6
381.96785,295
382.99726,6
386.83694,20
386.87656,6
414.82611,23
433.24034,5
464.91161,6
466.85876,112
469.21516,5
479.82731,10
479.89404,1000
480.29805,7
480.46187,6
480.50947,6
480.56342,5
480.60911,5
480.88981,24
480.92379,13
481.68017,6
508.87781,30
525.89843,70

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 162
55.0168,28
55.05361,9
55.06303,20
69.03676,9
69.04474,15
81.06762,18
82.38738,15
87.05913,8
89.05796,24
91.06979,21
94.03894,108
94.05144,50
99.04299,12
106.04262,15
109.02545,48
117.05427,126
117.07016,101
118.06144,71
118.08722,12
128.05822,8
129.06746,34
129.09097,10
131.04539,40
132.04398,24
136.07322,21
136.10034,7
142.07404,30
153.08255,9
154.12462,19
154.15074,7
155.09694,11
157.08105,16
160.00848,24
160.0722,38
163.09102,15
165.06396,21
165.08953,17
167.04737,56
167.06947,9
167.33513,5
171.07929,38
171.1041,5
179.13707,9
180.07779,14
181.06285,285
182.06744,39
182.09729,9
183.12171,12
184.05007,118
185.0569,264
185.94439,8
188.12575,11
195.05228,16
197.05945,87
197.07651,81
197.10966,15
198.06734,50
198.09328,30
198.11108,19
198.13087,7
199.07275,388
199.0872,266
199.12332,12
199.50035,9
199.53226,16
199.58632,5
199.67953,7
203.93584,44
208.04925,6
208.06518,16
209.06179,93
210.06233,81
210.08408,53
210.12971,12
210.15972,8
210.33469,5
211.07222,32
213.05069,18
216.94696,134
216.96841,120
217.92051,44
224.06503,16
224.09209,6
225.07823,174
225.79998,8
226.08288,174
226.09996,113
232.94369,115
237.05102,112
237.07491,35
243.95507,33
243.98406,15
244.96737,8
245.91534,50
245.93114,41
253.0499,8
255.06108,40
255.07686,22
255.09939,5
259.92838,38
259.95508,74
259.98418,24
287.92314,47
287.94973,17
288.96086,26
296.96954,22
307.95947,21
307.98311,14
309.17378,17
311.9573,127
311.97571,58
312.0167,6
321.96339,6
322.94745,64
324.96755,500
324.99107,211
325.06356,5
325.15765,5
325.23944,7
325.25792,9
325.31416,8
325.48356,9
325.6027,8
325.73432,5
325.97537,214
326.00883,55
326.17982,6
326.78683,9
326.97181,14
335.96494,58
335.98336,48
336.02462,8
336.97183,98
337.31211,7
339.95397,135
339.98519,89
344.8145,14
344.84679,6
351.97997,71
352.00305,45
352.98836,1000
353.41125,5
353.57422,8
353.706,6
353.74108,8
353.8225,6
363.95374,10
363.98674,7
364.95784,17
364.9885,15
370.85404,9
372.82631,21
380.94688,25
380.98693,7
381.97066,49
382.01154,11
386.8287,7
386.84923,12
466.85803,74
466.88377,57
479.8876,222
479.91754,127

Name: GLYCINE
Precursor_mz: 76.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
SMILES: C(C(=O)O)N
Formula: C2H5NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
47.01945,143
58.99625,216
64.71742,25
76.04221,1000

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
45.03187,119
57.03373,1000
57.04274,918
57.06113,50
57.08472,15
57.09524,18
57.15563,11
75.05444,50
85.56152,28
86.05915,562
86.07969,110
86.09269,8
86.30562,15
104.06737,87

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
30.03234,350
41.03842,268
45.03567,288
45.05199,67
57.03495,1000
57.05079,208
57.0618,32
58.06667,377
58.08254,96
58.09471,22
59.04954,288
59.06546,50

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
42.03275,1000
43.02514,675
55.02945,324

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
37.03351,61
37.04819,11
56.05626,957
56.06444,659
56.10557,9
56.11629,10
56.12931,7
56.29083,12
56.30384,5
56.39777,8
61.01793,316
61.027,256
61.04879,13
74.06775,60
74.08818,11
84.04984,31
84.0618,42
87.03103,109
87.05055,27
87.09801,6
87.1124,14
102.06145,288
102.07196,158
102.24455,14
102.40187,13
104.05865,1000
104.07175,491
104.09751,28
104.15721,7
104.19637,8
104.3346,10
104.39525,15
104.41834,6
104.53346,12
104.82142,5
105.04292,101
105.05784,48
105.07773,9
105.39854,8
133.03909,513
133.07631,27
133.1748,20
133.20989,11
133.3579,8
133.38599,6
133.63492,13

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
41.05096,14
44.05501,56
44.07003,15
56.05565,912
56.06464,541
56.09543,20
57.0391,25
59.00184,49
59.02135,7
61.0172,1000
61.02703,721
61.04637,28
61.06714,6
61.2064,15
62.10678,15
70.0806,47
74.02986,84
74.0482,10
74.0659,27
84.05083,42
84.0622,19
87.03468,48
87.04419,65
93.04163,23
93.05114,32
102.05811,76
102.07553,27
104.05963,76
104.07939,17
105.00675,83
105.02536,21
105.05265,11
109.06153,11
133.03721,26
133.0542,25

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
35.00107,26
35.00855,33
44.98635,44
44.99291,51
46.00261,40
56.05498,217
56.06631,125
56.09008,12
56.2387,11
57.9929,6
59.00019,69
59.01359,14
61.01712,1000
71.00158,19
74.0296,35
96.01739,21
131.09636,23
137.46604,9

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
42.03426,193
42.04268,128
42.31768,6
59.0609,689
59.0691,378
59.10059,13
59.11938,7
59.21277,14
70.02841,452
70.04208,139
70.05459,23
70.28946,5
70.30965,7
70.46422,10
76.03758,72
76.04954,37
76.06061,6
88.03819,1000
88.04951,401
88.10035,9
88.20148,6
88.21388,11
88.29943,6

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
42.03386,1000
42.04213,631
42.05818,20
42.06843,10
43.22869,16
58.02674,54
58.04131,29
58.93514,45
59.06052,351
59.07094,420
59.08759,18
59.85633,5
70.0296,455
70.04754,92
70.05921,9
76.04021,49
76.05137,57
88.0383,344
88.05491,95
88.0808,5

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
42.03398,1000
42.04203,756
42.05112,174
42.06907,28
42.076,14
42.1525,18
43.04154,173
51.02384,157
51.03999,27
51.05382,6
96.96914,10

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
65.04039,139
65.05116,64
67.05666,6
82.07658,7
92.05214,471
92.11389,7
93.035,71
93.04605,57
110.06077,1000

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
39.02457,55
39.0373,12
41.03962,22
41.05357,10
65.04003,1000
65.05054,429
65.31327,6
82.06771,10
92.05049,662
92.06179,282
92.10052,17
92.1134,10
92.15996,5
93.03644,53
93.04581,51
93.05939,9
109.05244,9
110.0607,108

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
38.0166,61
38.02996,19
38.68851,28
39.02447,754
39.03215,307
39.04614,33
39.05697,14
39.0742,11
39.26776,6
40.0213,20
40.02698,41
51.02414,33
51.036,30
62.03916,5
63.02838,17
65.04062,1000
65.05059,522
65.09197,12
65.14242,7
66.035,162
66.04443,58
80.07191,5
92.0631,103

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
65.04049,16
65.05068,7
80.05032,23
80.06121,13
92.05021,17
92.06276,6
93.03392,47
93.04651,19
108.04485,56
108.05724,27
109.05457,7
110.06129,28
136.03936,131
136.0539,59
154.04993,1000

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
53.03964,110
53.04998,42
54.03461,15
54.04572,10
55.05729,6
55.06483,6
56.05167,12
56.05945,9
59.07474,11
63.02472,20
63.03639,26
65.04033,299
65.0503,153
68.01439,20
68.05239,14
78.03396,11
80.05035,622
80.06061,252
81.03427,20
81.05401,5
82.06594,27
82.07844,20
90.03454,107
90.0457,55
92.0501,90
92.06103,30
93.03499,152
93.04567,99
106.02963,110
108.04436,1000
108.05745,455
108.09915,17
108.11119,7
109.02868,17
109.05227,56
110.06103,32
110.07358,26
112.08903,5
118.02878,38
118.04847,10
119.01337,6
121.06117,8
121.08947,8
125.07557,8
126.06633,12
136.03911,478
136.05446,225
154.04957,455

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 66
39.02459,187
39.03659,46
39.27385,10
41.03974,53
41.05337,24
42.03631,42
42.04786,10
43.02692,17
44.02389,20
51.02467,98
51.0348,32
52.02069,77
52.02962,55
53.01888,6
53.03991,1000
53.04944,389
53.08715,10
54.03559,70
54.04944,11
55.01912,43
55.03651,11
57.04725,39
58.06755,21
62.01475,46
62.03343,9
62.72761,21
62.7388,7
63.02443,347
63.03397,196
63.46469,6
63.58384,6
64.01934,38
64.03058,25
65.04048,161
65.04924,74
66.03656,35
66.04551,46
66.05737,8
67.02921,17
67.05747,12
68.02263,26
68.06279,47
69.04735,54
77.04126,8
78.03563,69
78.05532,8
79.04263,7
80.02502,26
80.04988,524
80.06087,225
80.08402,18
80.41722,5
81.0339,41
82.07561,17
89.0299,16
90.03445,370
90.0503,142
90.0858,7
90.42666,12
92.04743,13
95.04786,36
95.08455,6
95.10129,6
106.02863,6
106.06476,14
109.04867,13

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 173.0209506
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
43.02049,23
45.03501,28
45.04484,24
57.03771,10
57.07105,21
60.05724,14
75.0446,7
80.97669,36
80.99596,6
88.08923,13
98.98478,1000
98.99715,533
99.04715,6
113.06453,6
113.07294,19
121.9153,7
145.10055,6
155.02762,22
155.05626,6

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 173.0209506
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
57.03539,40
80.97549,56
80.99148,19
91.05284,6
98.98446,1000
98.99737,391
99.01918,35
99.38014,6
100.08136,10
128.10539,10

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 173.0209506
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
41.0513,25
62.96722,71
76.52986,6
80.97428,1000
80.98631,485
91.0787,12
98.98443,384
98.99711,186
99.0197,14
105.04444,38
143.08995,17
143.10239,21
153.11952,7
157.07508,30

Name: PIMELIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
53.54116,151
57.07654,1000
71.57809,24
73.18327,191
73.57319,74
111.01162,249
135.0617,390
137.07526,156
137.12408,323
142.10629,211
155.09027,357

Name: PIMELIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
31.54035,52
43.0543,18
43.06209,145
44.88365,69
55.0607,1000
55.07759,258
55.09022,30
59.06831,398
59.08584,143
59.09558,37
67.07412,422
67.09124,18
67.10827,18
69.54087,33
85.95219,135
87.027,721
87.05417,52
96.93959,904
96.9596,312
96.99381,40
109.07261,531
113.07874,260
113.08979,450
123.19057,22
125.09928,77
141.09604,356
166.15802,33
183.04809,286

Name: PIMELIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
39.92144,194
49.21869,230
54.06111,665
55.35904,804
56.06451,776
75.03181,1000
121.38457,360
156.78482,139

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
86.05954,6
115.05493,9
117.05693,5
130.06296,5
132.08452,7
132.09544,7
160.0756,1000
160.09132,529
160.1409,64
177.09977,13
177.11428,5
202.08507,49
202.10273,25
219.11374,37

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.02331,7
44.04994,5
60.04446,6
67.04466,6
105.07037,15
105.08303,9
115.0548,30
115.0679,23
117.0585,19
132.0828,64
133.06392,13
133.07966,6
142.06523,33
159.06913,11
160.07527,1000
160.09133,504
160.14095,65
202.09876,6

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 96
40.03994,19
41.03774,6
43.01835,23
43.02768,10
44.01506,12
44.06103,10
51.02429,10
54.03601,35
55.01971,50
55.03455,11
65.03876,79
65.0527,25
65.06374,6
67.04363,77
67.05268,41
68.01419,14
68.03128,6
77.03956,147
77.0511,71
78.04548,21
78.05961,8
79.05549,84
79.06791,42
80.04987,18
86.05959,8
89.03914,26
89.05056,19
90.04791,19
90.05947,9
91.05348,102
91.06757,65
93.05891,16
93.0695,20
94.04264,61
102.04568,9
102.06277,7
103.05487,88
103.0753,19
104.04966,57
104.06287,32
105.07054,409
105.12351,8
106.06495,13
107.0501,82
107.06193,52
114.06163,5
115.05428,1000
115.06794,528
115.12498,18
115.16596,5
115.18224,6
116.04998,93
116.06435,53
116.08976,5
117.05736,611
117.07005,287
117.12489,12
117.14013,6
118.07468,6
120.04397,19
120.05816,12
120.08054,22
120.0995,12
128.07544,6
130.06548,151
130.07824,103
131.04994,40
131.0732,154
132.08188,218
132.09521,174
133.05105,182
133.06575,227
134.06263,12
134.07387,8
140.04839,38
140.06741,15
141.05754,59
141.07371,23
142.06469,111
142.0784,61
143.0504,23
143.07318,162
143.08651,99
144.04196,26
144.06674,29
145.0515,38
145.07813,5
158.05751,38
158.07579,11
159.06847,262
159.08174,138
159.11547,12
159.20302,7
160.05144,6
160.07465,235
160.0903,122

Name: ADIPIC ACID
Precursor_mz: 147.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 60
47.0736,11
53.04309,497
53.07307,22
55.02268,397
55.04536,26
55.05847,1000
55.0709,282
55.08662,26
57.03926,851
57.04896,662
57.05895,114
57.07943,22
61.0339,338
64.93311,247
64.97509,13
67.05878,383
67.07847,77
69.03703,882
69.05314,258
71.06451,685
71.07791,107
71.10414,22
71.11302,13
74.51937,18
75.03948,17
77.28341,22
81.03757,258
83.06959,189
85.03222,557
85.04786,351
85.07208,13
87.05001,438
87.07223,82
91.06305,136
91.08585,41
91.15913,114
99.0047,26
99.04764,345
99.08425,15
99.47894,13
105.95828,400
105.97612,142
106.94762,13
111.04721,893
111.08595,45
111.14938,34
111.20425,28
117.06168,296
117.08563,48
119.0402,104
119.06661,11
129.05743,75
129.89549,18
133.96564,633
133.99024,139
134.00825,34
134.02359,11
134.31254,24
137.40767,13
147.06667,141

Name: ADIPIC ACID
Precursor_mz: 147.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
43.02372,237
43.03021,159
43.03945,43
43.05964,347
43.06737,172
48.00232,8
53.04518,572
53.05282,433
53.07054,29
53.08645,13
55.02291,442
55.25924,73
56.16213,39
57.03801,275
57.05101,76
61.03432,759
61.04226,258
61.07419,20
65.16288,34
66.57004,56
69.03933,1000
69.04956,418
69.09403,8
69.36288,9
79.07432,53
81.05975,17
82.0434,167
83.05377,356
83.06598,436
83.09861,17
87.04645,370
87.06899,73
91.05815,109
102.74228,14
103.32425,39
105.95508,154
105.97063,58
106.0905,62
119.31534,34
128.05375,101
131.14676,11
131.35474,35
133.96526,367
133.98072,215
133.99939,16
142.3515,11

Name: ADIPIC ACID
Precursor_mz: 147.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
51.02714,979
51.03764,957
51.05728,48
64.93239,1000
64.95002,101
65.04385,511
65.06472,51
65.46329,96
77.05178,587
95.78475,34
104.83796,31
105.08716,478
106.07228,637
106.10839,45
121.05797,253
121.08473,69
132.07557,87
136.28575,45

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
55.05524,543
55.08126,20
56.33838,31
59.74248,15
83.0873,873
83.10696,166
83.13297,21
111.07991,1000
111.09463,366
111.13786,28
139.08682,102
157.09036,397
157.13178,9
157.15353,12
159.30847,14
175.07184,285
175.10261,422

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
55.05552,1000
55.07026,289
55.09395,19
55.10112,59
55.11918,16
69.07002,107
83.08561,583
83.09805,264
87.04561,73
91.09869,35

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
53.03943,1000
53.05183,610
53.07935,40
55.05548,625
55.07275,142
55.08823,14
69.07011,234
69.09022,43
76.95021,82
82.05614,419
82.06457,507
91.06553,108
94.08679,22
133.08557,23
134.07154,181
134.09568,60

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
103.05578,20
120.04671,12
130.06489,1000
130.07917,594
130.13641,15
130.38429,14
130.47348,10
130.48669,6
130.54227,7
130.70517,18

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
77.05368,18
103.05306,9
130.06624,1000
130.12503,14
130.14954,5
130.37958,9
130.42319,6
130.47094,6
148.0914,8
149.08524,13
149.10028,25
162.05727,20

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
51.02429,58
51.03524,14
77.03903,403
77.05021,152
77.07291,10
77.08418,7
77.11774,17
78.03444,94
78.05444,21
102.06303,30
103.05447,443
103.06923,187
103.10473,7
103.59935,12
106.03061,22
116.04875,40
116.07092,14
128.04962,92
130.06491,1000
130.07887,507
130.13762,5
130.52639,9

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
65.04043,20
65.04952,17
77.04068,6
77.05041,12
93.03311,65
93.04906,28
93.06243,6
95.05037,30
95.07026,11
121.00378,6
121.02865,1000
121.04221,537
121.09879,7
121.3098,6
121.43996,6
121.50504,6
138.05494,385

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
39.02577,6
44.01418,21
44.02271,14
65.04001,323
65.05014,143
65.23036,5
77.04035,25
77.05177,12
92.04995,14
92.06951,7
93.03568,164
93.04578,130
95.04878,47
95.06765,18
121.02933,1000
121.042,553
121.098,11
121.13396,5
121.18585,6
121.19509,5
121.40001,10
123.07665,13
138.0531,22

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
39.02494,312
39.05664,6
39.0913,6
41.05115,6
51.02431,18
51.034,12
65.04076,1000
65.05005,613
65.08253,21
66.04553,13
66.05397,17
67.05437,14
75.02349,49
76.01895,57
76.03574,12
77.04004,42
77.05076,36
93.03344,68
93.0457,45
102.03475,16
121.0387,42
130.05412,8

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
65.04043,20
65.04952,17
77.04068,6
77.05041,12
93.03311,65
93.04906,28
93.06243,6
95.05037,30
95.07026,11
121.00378,6
121.02865,1000
121.04221,537
121.09879,7
121.3098,6
121.43996,6
121.50504,6
138.05494,385

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
39.02577,6
44.01418,21
44.02271,14
65.04001,323
65.05014,143
65.23036,5
77.04035,25
77.05177,12
92.04995,14
92.06951,7
93.03568,164
93.04578,130
95.04878,47
95.06765,18
121.02933,1000
121.042,553
121.098,11
121.13396,5
121.18585,6
121.19509,5
121.40001,10
123.07665,13
138.0531,22

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
39.02494,312
39.05664,6
39.0913,6
41.05115,6
51.02431,18
51.034,12
65.04076,1000
65.05005,613
65.08253,21
66.04553,13
66.05397,17
67.05437,14
75.02349,49
76.01895,57
76.03574,12
77.04004,42
77.05076,36
93.03344,68
93.0457,45
102.03475,16
121.0387,42
130.05412,8

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
43.01998,26
53.13815,73
53.15555,15
68.99818,47
69.00924,82
70.06503,26
70.09305,6
83.04844,100
83.06864,42
94.06748,22
96.4126,16
98.12411,5
110.92168,19
111.04542,1000
111.05696,661
111.0968,21
111.11514,9
111.16336,9
111.21166,11
111.24397,8
111.33195,28
111.51654,6
111.54104,5
121.03828,17
122.0921,77
122.12644,6
124.10077,44
124.1276,7
139.03842,482

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
43.02921,278
43.04744,17
53.05173,95
57.06043,91
65.05529,30
65.0721,10
67.05468,65
67.0689,128
68.99975,683
69.00775,423
69.04967,77
69.3011,40
69.30978,15
72.29187,46
79.05506,29
81.05524,205
81.07602,43
81.34218,9
83.05081,309
83.26828,15
93.04078,373
93.05847,277
93.07088,37
93.35436,20
96.25595,36
97.02896,84
97.04979,34
98.11205,9
110.08431,403
110.12165,20
110.12895,28
111.0438,1000
111.05999,374
111.08948,21
111.12306,13
111.32095,30
111.33939,9
111.72828,8
121.04028,134
121.05421,139
121.09177,122
124.11981,142
126.33633,8
127.18922,13
132.35083,8
139.03761,28

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
39.02384,319
39.03288,294
41.0026,258
42.03798,249
42.04336,480
43.01906,155
53.05153,237
53.07198,21
55.01868,466
57.04502,161
65.03926,549
65.05247,459
68.99794,1000
69.0121,282
69.04651,29
71.01259,360
71.0415,14
80.58825,43
93.05244,34
95.05892,113
95.08126,57
109.0776,43
110.03416,123
123.1152,122

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
130.06848,1000
130.08218,547
130.12821,23
158.09995,6
176.07547,7
204.10682,24

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
77.04231,9
77.05431,5
103.05761,10
103.07247,6
130.0686,1000
130.08205,569
143.07386,6

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
51.02698,14
51.03558,9
77.04283,307
77.0535,171
89.04417,6
89.0535,8
102.04899,20
102.06322,12
103.0578,396
103.07003,192
104.05491,13
104.0628,9
105.04693,8
128.05297,51
128.06692,33
130.0683,1000
130.08214,526
130.12787,19
130.14295,8
142.06845,8
143.07523,26
143.09401,12

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
42.0369,38
42.04547,19
77.04197,7
103.05675,27
103.0693,13
104.05333,5
105.03587,24
105.04797,13
120.08339,64
120.09605,35
130.06758,82
130.08167,44
133.05459,58
133.06682,28
148.07809,1000

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 49
42.03701,436
42.04539,206
42.07183,7
43.02059,35
43.02989,19
43.04067,5
51.02721,11
51.03514,11
55.02109,13
55.02959,5
77.0425,270
78.04972,10
79.05838,54
80.05255,9
91.05766,15
91.06807,11
92.0619,6
93.0605,13
93.0727,54
94.08137,9
95.05122,5
95.06639,5
102.06256,6
103.05716,424
103.06938,216
104.05272,92
104.07259,21
105.03642,710
105.05004,343
106.06784,16
118.06783,27
119.0505,12
119.07451,23
119.09802,6
120.08334,598
120.09574,280
120.14183,9
130.06746,584
130.0811,305
130.12762,9
131.05094,7
131.07439,26
131.08886,12
133.05503,1000
133.06923,508
146.06166,6
147.07007,18
147.08893,10
148.07779,446

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 58
42.03701,83
42.04545,47
43.02123,9
44.01666,8
50.01899,8
51.02657,140
51.03563,61
52.0342,18
52.04363,7
65.04199,21
65.05249,12
66.05071,11
77.04194,1000
77.05298,484
78.03723,9
78.04947,126
78.06031,51
79.05715,7
80.0527,5
88.03372,10
88.04569,8
89.04252,14
90.04935,12
91.05723,19
91.06783,13
92.05157,7
93.05996,39
93.07222,21
95.05184,9
95.0656,5
101.04271,6
102.04869,16
102.06134,7
103.05668,102
103.06965,58
104.05259,739
104.06528,357
105.03604,57
105.05937,59
105.07384,34
114.03795,10
114.04958,7
115.04316,11
115.05538,6
117.05976,5
118.06902,12
118.0804,10
119.07554,7
120.0829,14
128.05144,12
128.06492,5
130.06718,57
130.0808,30
132.04669,21
132.05901,11
133.05505,81
133.06893,38
146.06029,7

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
118.06551,7
146.05989,1000
146.07455,525
192.06548,165

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
70.08651,5
78.05727,6
88.03259,6
91.05379,25
91.06867,17
109.07414,7
117.07173,6
118.06446,48
118.07972,21
119.04882,50
119.06424,18
120.09603,5
146.0615,1000
147.06477,7

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 91
40.02917,26
41.04069,20
41.05345,7
42.03894,8
43.03061,36
43.03873,29
43.04925,6
52.01939,20
52.04172,26
53.00307,26
55.02117,13
55.05713,25
56.06206,7
56.07001,18
58.06928,11
58.07821,17
63.02578,8
65.04049,275
65.05092,121
65.07036,10
65.20405,5
66.05107,5
68.18052,6
77.03967,160
77.05105,108
77.07182,8
78.04822,42
78.05724,41
79.01836,18
79.03992,10
79.05567,24
83.07507,13
84.07252,15
89.04027,29
89.05429,20
90.04727,66
90.06371,26
91.03567,6
91.05536,1000
91.0661,498
91.1187,19
91.18831,5
92.05271,36
93.03416,7
93.05596,15
95.05124,20
101.03777,84
104.04922,19
105.05893,57
105.08056,11
105.61797,6
106.03493,7
106.04691,12
106.08273,20
108.0641,11
116.05058,102
116.07465,23
116.0896,5
117.05745,434
117.07083,226
117.69002,7
118.04062,24
118.06525,457
118.0786,215
118.46787,5
119.05022,118
119.06261,110
120.04268,8
121.08728,12
122.06139,7
122.07281,12
127.04749,8
127.05612,10
128.04947,104
128.06245,52
129.05025,16
130.06334,16
130.08289,10
133.06515,16
133.08354,6
137.08892,7
144.04527,11
145.05046,36
145.07567,13
145.64964,6
146.05996,507
146.0743,243
146.11896,12
146.39354,21
147.06382,14
176.14506,19

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 55
73.06543,6
81.07107,8
91.0684,6
97.0668,18
105.06991,6
121.06474,34
121.08303,11
133.10119,6
135.08186,12
145.09749,8
145.11723,6
147.07957,10
147.12094,6
157.1005,7
159.11703,6
163.11497,7
171.12005,6
171.13349,9
175.11195,7
175.12682,6
179.10536,9
187.11577,7
189.12666,6
193.12201,6
195.13385,6
195.1512,5
197.12851,6
201.12417,5
207.13561,6
209.1321,7
211.14732,8
229.15768,10
233.13045,5
233.15311,9
241.18271,11
247.17131,5
251.17813,14
251.1934,8
253.15917,11
253.18512,7
265.19279,8
265.21153,8
267.17311,5
269.18763,18
269.20688,11
271.20186,5
275.17533,8
281.19488,6
293.19052,45
293.20894,32
299.19647,7
311.19924,74
311.22673,33
329.21215,159
347.22454,1000

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 292
45.03506,39
45.04887,12
55.01855,22
55.05436,34
67.05452,18
69.04647,45
71.0481,25
73.07095,5
79.07064,14
81.07011,39
81.08371,18
83.04978,123
83.06697,29
83.2567,9
87.04521,80
87.06963,12
91.05228,36
91.07175,10
93.06942,171
93.08446,72
94.05691,9
95.04975,27
95.088,99
95.09788,95
97.06544,471
97.07839,274
97.09465,27
97.11788,7
98.27197,8
99.04326,80
99.06578,19
100.12352,9
101.06053,180
101.07181,110
101.44915,5
101.84853,8
103.06904,22
105.07024,95
105.08184,53
107.051,26
107.06499,18
107.08589,184
107.09936,131
109.06396,337
109.07933,117
109.1002,49
109.11359,19
109.22127,5
109.2334,8
109.73152,8
109.84439,5
115.07615,20
117.06841,9
119.08539,69
119.09998,58
119.11543,5
121.06583,1000
121.12186,31
121.60828,6
121.88817,6
122.06513,31
122.09957,8
122.22217,12
122.72594,6
123.08035,399
123.09347,179
123.11764,32
123.14157,13
123.2809,5
123.50976,6
128.05682,6
131.08303,248
131.62129,9
133.07911,10
133.10152,189
133.11503,106
134.07055,37
135.08087,221
135.09503,145
135.11389,29
137.09662,88
137.10953,65
139.09039,11
143.08592,101
143.10653,26
143.26446,7
145.09798,98
145.11524,43
146.06976,15
146.10729,17
147.08027,66
147.09234,49
147.13309,142
147.15032,17
149.09867,65
149.12849,38
149.14653,30
151.0721,40
151.08787,23
151.10823,66
151.13144,23
153.09511,21
155.0865,49
155.11241,14
156.09136,40
157.1004,180
157.12538,54
157.15303,6
157.20077,9
159.08246,64
159.11915,166
159.17367,6
161.0963,103
161.11113,77
161.13463,59
161.16437,13
163.07718,16
163.11203,193
163.12907,143
165.08758,13
165.1635,7
167.08466,7
167.1099,9
169.09913,61
169.12102,21
171.07762,35
171.11719,152
171.13405,145
171.60682,8
173.09878,44
173.13224,176
173.14951,67
173.17903,11
173.37763,12
175.11246,203
175.14316,54
175.17129,14
177.1254,57
177.14466,62
179.07907,15
179.1075,87
181.10261,66
181.11448,34
183.1162,110
183.12927,80
185.13127,101
185.14776,81
185.17538,6
187.11399,172
187.14318,76
187.16784,34
189.12586,211
189.14158,89
192.11135,32
192.1435,9
193.12245,140
193.14679,46
193.16602,5
193.195,6
194.13145,30
194.1622,11
195.11383,56
195.13385,49
195.15608,19
195.42804,11
197.09345,23
197.1315,210
197.14732,114
199.10857,26
199.14769,60
199.18044,10
200.58169,6
201.12702,84
201.14406,98
201.19735,6
201.3551,6
201.656,5
203.10867,24
203.14995,13
203.56526,11
207.11427,17
207.1397,77
207.16921,23
207.19062,5
209.12774,38
209.15584,21
211.11,50
211.14692,107
211.17084,54
213.1242,29
213.16046,19
215.13982,54
215.16465,20
219.11241,19
219.13516,36
219.15835,15
219.57748,5
221.13281,46
221.16031,7
221.79464,6
223.11191,19
223.14368,19
223.32579,6
225.16393,39
226.13728,23
227.14245,114
229.12134,19
229.15847,161
229.18208,64
229.56206,6
231.13903,28
233.15334,60
233.17316,22
235.1528,20
235.17154,20
237.12364,65
239.14303,35
239.1702,31
241.16195,86
241.19938,21
243.14478,10
243.17224,46
243.2058,16
243.87282,7
245.15474,39
245.18802,8
247.14543,39
247.16936,39
247.20035,5
249.16529,25
251.13874,49
251.1748,125
251.22623,6
253.15488,223
253.19056,111
253.2139,48
255.17453,50
255.20763,16
257.14892,23
259.17116,35
259.20468,22
263.17823,37
263.19808,42
265.1943,76
265.22756,16
267.17358,76
267.19138,91
267.23123,23
267.25395,6
269.15194,14
269.18597,264
269.20688,108
269.62369,8
271.16806,79
271.19955,180
271.22808,88
273.14427,12
275.18152,129
275.25712,7
281.19062,78
283.16961,86
283.20677,83
283.22168,55
285.18438,21
287.20304,6
287.24148,18
293.19177,390
293.27005,7
294.2031,6
299.205,41
299.22518,39
299.24924,7
301.21646,30
301.25433,7
303.19366,13
309.19264,17
311.20145,376
311.4906,6
311.53353,8
312.09192,6
329.20891,906
329.23022,492
329.3018,13
329.40596,6
329.42915,7
329.46244,13
329.51115,9
329.59947,6
330.2145,6
330.24958,6
330.89401,15
347.22416,584

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 324
41.03985,127
41.049,58
41.0638,13
43.01916,203
43.02706,106
43.05597,114
43.06886,24
43.07698,6
45.03523,50
45.0512,9
53.04891,36
55.02248,63
55.03645,13
55.05585,214
55.06611,79
55.11103,7
55.17813,7
55.48313,7
57.03678,28
59.05121,43
59.06957,5
61.03013,53
61.04142,34
66.9065,24
67.05639,179
67.06591,177
67.08582,8
69.04352,87
69.07061,159
69.08668,59
69.09908,6
69.37187,7
71.05074,122
71.06775,31
77.04022,64
77.05024,87
79.05568,441
79.06691,262
79.11655,7
79.25261,7
79.28053,10
79.33614,13
81.03497,97
81.04435,61
81.06967,280
81.08058,104
81.09764,16
83.0495,299
83.06061,136
83.2014,8
85.02836,64
85.04986,14
85.069,96
85.07812,50
85.09935,24
85.12041,8
87.04415,140
87.05569,68
91.05474,482
91.06784,235
91.10477,9
93.07024,624
93.08306,296
93.10633,22
93.12046,9
95.04738,7
95.06337,8
95.08528,373
95.09963,167
95.13574,5
95.27758,9
95.63133,12
97.066,907
97.07734,507
97.11459,49
101.06016,41
101.07441,14
103.06903,37
104.08045,7
105.07164,558
105.1253,10
105.47834,10
106.35792,5
107.04956,96
107.08575,428
107.09796,243
107.25546,6
107.39498,5
107.80718,6
109.0657,364
109.07802,201
109.13898,6
109.25156,7
109.33148,7
111.04244,74
111.06124,22
111.0809,39
111.10089,11
111.57278,9
114.05395,7
115.06929,70
117.07159,191
117.08306,130
119.05455,8
119.08458,468
119.099,388
119.46809,15
121.06477,1000
121.07795,566
121.16443,10
121.1986,6
121.23718,11
121.25983,13
121.62744,9
122.19153,8
123.08005,547
123.09339,238
123.11516,58
123.14205,9
123.2809,14
123.30019,9
123.33492,6
123.54039,6
123.65212,12
128.06039,104
128.08163,25
128.25716,8
129.07085,241
129.08487,108
130.0772,22
130.08955,35
130.56787,11
131.0466,35
131.08456,282
131.09953,136
133.06444,109
133.10072,275
133.11368,140
133.13936,7
133.45209,9
133.57568,6
135.08039,255
135.19956,8
137.09692,72
137.12202,11
141.06914,97
141.09219,15
142.07758,127
142.09381,87
143.08539,301
143.09909,206
144.09157,35
144.11421,6
144.31287,5
145.03034,11
145.10072,421
145.11416,205
145.14536,13
145.33486,8
145.38995,13
145.43589,7
145.58632,6
146.06874,9
147.08135,131
147.09538,62
147.12376,82
147.14684,6
149.0938,89
149.11672,37
151.07983,10
153.06817,28
154.09682,51
154.11425,8
155.06043,36
155.08371,73
155.1053,27
155.34615,7
156.09239,167
156.10815,97
156.25701,10
157.10406,196
158.0737,8
158.10848,25
158.1256,30
159.09552,42
159.11623,209
159.13555,78
159.36506,7
160.09015,47
160.11626,9
161.09412,110
161.11371,42
161.43374,7
162.84056,6
163.11508,157
163.14245,16
165.06702,34
165.09299,7
165.12331,6
166.07911,11
167.26461,6
168.09623,59
168.23638,19
169.1041,109
170.11266,34
170.13033,34
171.1154,204
171.14343,40
172.08737,31
172.11703,8
173.09618,141
173.13109,91
173.14922,60
173.16717,8
174.10724,11
175.11177,112
175.13477,37
177.13763,20
179.08184,61
180.11289,17
181.10295,35
181.11696,29
182.11005,99
182.13698,19
183.11413,61
183.1331,36
183.15694,8
184.12225,19
184.13646,9
185.13264,85
185.14745,47
186.10259,53
186.13873,33
186.15554,33
187.10963,14
187.15222,22
187.16643,35
189.1258,22
190.10181,6
191.08427,27
191.10928,11
191.14285,20
191.19229,6
192.09272,68
192.12163,14
192.32176,7
193.10224,38
193.12303,43
194.10867,33
194.36562,8
195.07588,28
195.11539,35
195.14152,14
197.02481,23
197.13149,137
197.15087,58
197.18563,6
198.10488,32
198.1187,49
198.1383,11
199.1471,43
200.15376,12
201.12679,52
201.15536,12
201.28115,8
204.08814,19
204.12092,6
205.11716,47
205.15488,9
207.1406,8
208.12557,17
208.14205,30
209.09066,8
209.12597,32
209.14114,39
210.84293,6
211.14363,23
211.16918,25
213.12936,21
214.13539,51
214.16694,7
215.13835,10
215.2454,5
216.09257,18
217.12561,16
221.13301,66
223.11015,27
223.14586,30
224.12036,18
225.13044,28
225.16093,56
225.18453,23
227.14664,7
229.18318,10
231.12832,5
233.13036,40
233.38036,6
234.14595,11
234.16006,10
235.10767,8
235.145,43
235.16063,50
237.16703,19
239.14543,8
239.88441,5
241.12014,22
241.18325,6
242.16566,12
246.14138,27
246.17913,7
249.12139,23
249.16571,19
255.16866,12
263.17929,7
265.16184,7
267.20293,25
268.18643,8
269.18893,9
283.1657,12
283.18632,9
293.19524,14
296.18582,12
302.2256,14
314.1884,19

Name: LITHOCHOLIC ACID
Precursor_mz: 394.3315681
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C24H40O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 67
59.05438,189
59.06177,265
71.08802,484
71.11756,28
87.04567,297
87.0548,399
90.83974,31
99.05553,396
99.11811,575
99.14173,121
100.04704,104
113.0588,48
131.06941,133
135.07907,274
141.10569,132
150.02935,235
151.22897,42
158.98364,160
172.62801,39
183.13816,154
189.12565,354
189.15434,29
191.1093,140
193.15476,49
195.12414,503
195.15124,271
195.17837,31
197.11732,361
209.14114,202
211.176,28
214.25049,602
214.2829,216
214.32538,32
225.03437,21
227.24605,23
241.29659,17
244.10246,59
244.16626,476
244.20395,54
248.35937,50
289.17056,145
293.13399,103
293.17298,14
297.24128,117
309.21943,48
331.2228,92
336.15831,35
340.55923,25
341.24552,17
359.13308,51
359.16589,324
359.19894,369
359.58115,100
359.9041,48
376.30359,337
376.37685,17
377.17404,413
377.26364,674
377.28198,819
377.32364,1000
377.36013,346
378.27356,31
392.91772,25
394.16509,457
394.24216,716
394.29115,542
394.3341,632

Name: LITHOCHOLIC ACID
Precursor_mz: 394.3315681
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C24H40O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 86
45.0332,209
46.06444,98
55.06719,264
55.08782,15
57.07078,287
57.08639,85
71.11463,26
74.0988,164
81.76708,32
83.06201,285
85.11703,159
86.09559,176
86.11714,51
89.06144,875
89.10278,15
91.08829,252
91.1141,17
99.04322,1000
99.05651,441
99.09698,25
99.13846,40
101.0715,77
101.10644,150
101.13404,17
113.05857,220
113.07347,85
115.08505,34
117.09054,965
117.10992,372
117.1264,57
129.07302,23
133.08824,453
133.13109,13
137.09468,124
148.09602,414
148.13465,42
149.02773,306
149.07017,21
150.02657,199
151.04068,129
151.05809,40
157.08489,119
178.12732,402
178.15895,49
183.06041,274
183.10992,15
187.11438,85
195.1221,429
195.14936,68
197.03927,78
197.16409,42
200.25701,154
200.42978,36
225.07928,45
227.20476,156
227.21992,323
227.63916,41
237.11006,37
249.18021,452
249.21441,144
249.23642,17
269.51969,23
273.097,13
289.14287,325
289.18237,70
296.32294,78
301.12156,64
301.17777,103
301.21019,24
336.1231,76
340.11631,238
358.1763,44
359.16062,294
359.19878,194
365.17032,152
376.12637,36
376.22312,114
376.304,95
377.25891,716
377.29204,182
377.31583,142
377.76823,22
378.05867,15
394.20588,211
394.28428,141
394.31034,184

Name: LITHOCHOLIC ACID
Precursor_mz: 394.3315681
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C24H40O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 75
41.05756,41
41.0687,22
43.0677,41
45.03495,470
45.04418,474
57.07076,915
57.07831,320
57.09952,22
58.0738,682
58.09903,89
58.11492,31
59.05117,167
59.07514,379
67.05743,283
67.06564,420
67.07714,87
69.07012,830
69.09846,19
69.17069,34
71.08582,438
79.05518,133
79.06699,226
87.04373,130
89.05991,1000
89.07385,371
89.08971,48
89.10278,17
95.02336,130
95.05041,12
99.05547,111
105.08592,248
109.10424,188
109.12811,36
113.06127,386
113.0836,58
113.11329,17
121.06032,316
121.08386,77
122.0421,364
127.07877,213
127.10664,80
129.06481,149
135.08,191
135.10714,41
145.06346,217
145.07525,273
145.10664,16
147.07866,451
147.09965,294
148.13401,167
149.02517,273
149.16353,53
152.02922,308
153.05798,256
157.11821,153
165.05226,252
173.10318,109
180.23883,34
195.05947,92
210.13238,370
210.16734,60
216.13339,41
239.09386,93
246.85021,12
248.19779,405
280.17157,246
280.24009,17
292.19917,130
303.18941,638
303.22927,68
348.35531,41
377.2639,153
379.20822,90
394.18615,106
394.31034,134

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
79.05268,6
82.06713,36
82.08633,11
91.0553,89
91.06618,65
95.09724,14
107.05831,62
107.07631,21
119.04735,88
119.06489,41
119.57819,6
123.0609,29
124.08521,24
124.10548,11
137.07313,6
147.04573,1000
147.0862,40
147.10801,20
147.26821,14
147.34835,7
147.39896,6
147.42428,5
148.08363,18
148.11281,6
164.10325,17

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
42.03486,486
42.0433,238
42.05896,20
66.03435,59
68.05722,27
68.15148,29
83.08467,14
91.05554,1000
91.06687,675
91.11464,5
91.22732,30
91.37707,10
95.33165,5
105.06824,116
105.08968,44
106.06824,75
106.09304,10
107.08326,10
118.10083,10
119.05023,882
119.06228,729
119.09085,29
119.11119,8
119.40819,10
119.49101,12
122.09924,17
123.09328,167
123.11889,37
130.78011,26
147.04277,785
147.05951,433
147.07611,66
147.10373,70

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
42.03462,195
44.99752,175
45.01162,58
45.0336,83
45.04659,45
54.03295,23
55.01835,61
55.0363,24
59.05077,45
65.04029,1000
65.0576,193
66.12149,21
68.99759,138
69.01765,16
75.02568,39
75.03815,41
77.0684,8
89.05032,62
91.05515,543
91.07669,107
91.10225,26
91.86267,18
92.02927,8
101.05753,18
119.05014,151
119.07334,52
129.05716,105
132.88644,5

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
43.05531,17
70.0676,1000
70.07733,535
70.12179,9
116.07342,211

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
43.05711,16
68.06087,11
70.06773,1000
70.07749,470
70.12079,13
74.09814,12
116.07363,12

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
41.33075,7
43.05614,230
43.06686,61
43.0801,14
43.19204,16
68.05236,153
68.06965,49
68.08103,8
70.06719,1000
70.07815,602
70.18715,9
70.20368,17
70.24097,5
70.26286,12
70.28267,8
70.80053,21
71.13058,6
72.08225,43

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
44.0511,1000
44.05922,538
44.08578,21
44.3665,7
72.08266,28
90.05431,33

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
42.03657,31
42.05032,12
44.0508,1000
44.05951,432
44.08607,19
44.24367,6
44.88856,5
45.00906,41

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
42.03456,127
42.04359,63
44.05109,1000
44.06003,375
44.07483,54
44.24772,24
44.31783,8
44.99842,279
45.00746,176
45.02836,14
56.05171,243
56.06754,72

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
41.03798,24
41.05338,6
42.03543,77
42.04362,68
43.05545,37
43.0687,7
44.05095,160
44.05889,102
45.03515,261
45.04263,140
60.05484,12
68.05998,8
70.06659,1000
70.0764,442
70.09631,54
70.12145,16
71.01912,13
71.07099,8
88.07672,791
88.08768,400
88.10909,39
88.13783,9
88.17226,6
89.39198,6
106.0871,704

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
41.03925,126
41.04856,48
42.03492,547
42.0439,200
42.07042,13
43.05691,88
43.07026,15
44.05032,721
44.05998,343
44.08634,16
45.03488,1000
45.04328,443
45.05881,44
45.07763,7
45.68042,10
53.03908,12
55.04196,84
55.0561,22
68.05974,65
68.07146,18
70.06628,783
70.07677,404
70.11965,5
70.13088,7
70.31723,6
70.33763,10
88.07685,172
88.08906,195
88.11169,10
88.12506,6
88.28171,9
106.08621,7

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
42.03535,210
42.04805,39
43.01922,65
44.05018,816
44.06012,460
44.07833,20
44.08644,22
45.03428,1000
45.04305,431
45.0562,56
45.06979,16
54.04597,141
55.04304,68
55.05201,137
55.17339,23
55.5119,7
70.07023,64
70.0785,145

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
56.3816,7
81.04823,19
83.07874,65
95.07596,44
110.07584,997
110.08907,632
110.13135,11
110.17307,21
110.18401,15
110.20225,6
110.3847,10
110.42123,8
110.45409,13
112.11792,9
122.07457,208
122.0905,105
122.13052,5
136.08683,11
138.08271,10
152.11823,10
156.08097,1000
156.09649,702
156.14301,17
156.16445,10
156.20067,11
156.26582,8
157.02717,14
157.09659,49
164.08828,240
180.07904,171
180.09522,108
180.76607,6
180.7802,10
181.1124,304
181.13065,143
181.16771,7
181.8517,6
192.08286,55
192.09977,79
198.09048,159
198.12123,26
209.10918,211
210.08979,773
210.10795,379
210.16671,15
210.18686,6
210.23221,6
210.44887,15
210.69095,8
210.76149,5
227.11782,904

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
55.02466,15
83.07551,10
93.04996,22
95.06186,59
95.07714,24
110.07532,1000
110.08777,510
110.14402,13
110.15626,9
110.2315,5
110.27562,6
110.30846,6
110.3982,5
110.56733,7
122.07677,108
122.08811,87
122.10342,21
122.5726,7
146.09014,7
156.08113,246
156.09368,169
164.08571,84
181.11265,54
181.14124,7
210.10668,18

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
41.04202,12
41.04975,14
55.02247,52
55.03733,18
56.05393,86
56.06383,36
68.05566,122
72.04868,37
81.05204,51
81.07349,10
82.05743,98
82.06942,42
83.06557,261
83.0757,220
83.12626,6
93.04808,108
93.06248,30
95.06488,138
95.07636,69
110.07544,1000
110.08653,492
110.14388,13
110.23833,8
110.39202,7
111.05753,18
111.07946,5
112.08902,19

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 325.0431426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
45.05191,22
45.06114,41
59.06452,39
97.03705,1000
97.11142,6
97.15057,12
97.15934,10
97.30597,11
97.32313,8
97.34711,9
97.48429,5
99.27315,7
113.03969,52
113.05801,14
169.09004,16
213.02297,17
213.03941,16
227.0694,72
227.08472,41
279.22473,7
290.12248,37

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 325.0431426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
40.74934,8
41.04516,52
97.03543,1000
97.04654,543
97.08868,15
97.10026,12
97.29912,8
97.36099,15
113.03894,205
113.05705,86
115.04765,42
115.06176,42
173.10942,33
173.13779,10
227.07337,104
227.1057,28
307.16978,27
307.20369,12
308.19324,29

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 325.0431426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
41.04482,286
41.05192,199
41.0872,8
45.06583,8
59.05546,119
67.06032,42
69.04017,251
69.05555,71
69.09,82
69.11598,8
87.08737,87
95.04574,18
97.03491,1000
97.20559,7
97.36768,21
99.01697,19
131.48718,6
174.10351,51
181.12365,31
278.10449,17

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
69.08134,6
97.06624,67
97.07689,46
105.08285,6
109.06458,58
109.08076,26
123.08329,6
123.09585,7
145.10151,6
145.11327,5
173.09449,6
211.17131,6
243.17555,6
269.18978,12
271.20501,10
293.19109,12
293.20886,8
299.19949,10
301.21774,5
311.20168,14
311.23253,5
329.20856,44
329.23395,22
347.225,1000

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 178
43.02693,8
45.03533,13
51.03134,5
57.03419,9
59.04913,19
67.0632,12
69.03647,6
69.07289,7
71.05103,17
71.09733,14
81.07159,23
81.09166,7
83.05066,79
85.07905,5
91.05584,21
91.06535,22
93.07161,26
93.0826,29
95.08845,38
95.09818,50
97.06568,1000
97.07753,515
97.11813,24
97.14214,7
97.15787,7
97.28525,6
99.0454,21
99.05753,11
101.05954,7
102.06288,5
107.09223,7
109.06618,769
109.27731,5
119.08585,33
119.10894,5
121.06474,19
121.07668,11
123.07944,57
123.09279,39
124.08704,7
125.05607,18
127.07965,7
127.09129,13
131.08354,27
131.09615,22
133.12347,20
135.1147,11
135.13379,10
137.09371,7
137.11419,8
142.07695,19
143.08705,18
145.10265,45
145.11565,21
145.15522,11
147.08164,14
147.11301,20
147.13357,10
149.07472,6
149.11062,14
149.12136,13
151.1107,13
153.09348,9
153.10676,9
157.10253,23
159.10065,10
159.11699,52
161.098,34
161.15127,9
163.11116,31
163.13809,8
165.09039,13
167.10765,6
169.10269,30
169.11886,13
171.07951,13
171.11661,33
171.13152,19
173.1444,21
175.11053,17
175.12572,16
177.091,10
177.1225,19
177.14552,5
179.10721,7
181.10298,7
183.11549,38
183.13739,18
185.10001,17
185.13101,51
185.14922,27
185.1987,7
187.11177,16
187.14789,21
189.12604,30
191.14182,21
191.16709,10
193.12712,6
195.11901,11
196.13772,11
197.13189,21
197.16152,7
199.11547,16
199.15891,9
201.09002,15
201.12331,40
201.14499,23
203.10895,11
203.13927,26
205.12142,20
205.16013,6
207.11413,10
209.12979,11
209.1464,7
211.11007,8
211.14386,22
211.16531,8
213.08559,12
213.16137,29
213.17459,16
215.14754,20
217.13577,11
217.1546,8
219.13798,10
223.14376,19
225.16474,23
225.18113,15
227.16917,11
227.19679,5
229.15721,13
231.17065,13
233.14727,20
235.14999,6
237.17898,15
239.176,15
241.16086,26
241.18908,8
243.1304,13
243.17037,42
243.19096,18
247.15137,6
251.14447,10
251.17431,25
251.19477,14
253.1938,74
253.21722,25
255.175,10
259.20244,6
263.17464,16
265.15803,7
265.19101,16
269.18998,48
269.21097,32
270.19526,38
270.23254,9
271.16542,7
271.21351,55
271.45159,7
275.17761,44
275.19834,21
281.19131,50
281.20704,50
283.20301,38
283.22404,18
285.17248,5
287.22402,12
289.22007,10
289.23601,13
293.18963,101
299.19792,47
301.17701,7
301.23641,8
311.20027,90
311.22071,70
317.20763,44
317.22845,17
329.21201,136
347.22022,501

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 163
41.04007,51
41.04892,29
43.01884,84
43.03156,23
44.03338,7
53.05425,9
55.01962,86
55.03413,18
55.05539,21
57.03747,10
57.07261,6
58.06504,15
67.0551,11
69.03275,13
69.04967,5
69.07185,43
69.08146,28
71.56397,7
73.08285,11
77.04009,29
77.05746,8
79.0561,114
79.06722,63
81.07055,206
81.08361,72
82.08662,12
83.05016,98
83.06352,50
84.09227,9
91.0549,36
91.06581,25
93.07435,48
93.08254,56
93.09606,9
95.04763,9
95.08647,67
95.0987,30
97.06565,1000
97.07778,522
97.11737,18
97.22025,13
103.06558,11
105.07125,84
105.08399,32
107.04866,14
107.08691,67
107.10223,34
109.0651,973
109.07849,484
109.11618,25
109.27362,6
109.40459,9
109.66487,7
113.06926,6
115.05305,7
117.0709,53
117.09123,16
119.08776,59
119.11402,9
121.06525,52
121.10186,35
121.11667,23
123.07993,158
123.09594,83
123.11345,20
123.1385,5
125.06273,11
125.07404,18
125.09366,11
128.0605,7
128.08159,6
129.06652,48
129.08163,20
130.09388,26
131.08592,66
131.09922,34
133.10298,61
133.11611,32
135.07862,25
135.11806,21
135.13153,16
137.09744,19
141.0689,26
141.08988,10
142.0815,23
143.08642,77
143.09825,56
144.09394,25
145.10241,66
145.11454,49
147.08092,16
147.11595,27
147.13782,15
149.09657,44
149.13406,15
153.07019,11
154.08856,5
155.08702,12
155.09969,11
157.07173,7
157.10034,54
157.11404,27
159.08163,19
159.11665,42
159.13153,32
161.0987,29
161.13013,27
161.15644,8
163.11075,36
163.12563,14
165.08643,17
167.10316,9
168.09368,6
169.10176,67
169.12942,14
171.12107,20
173.09479,19
173.13174,21
173.14897,9
177.12248,10
180.09454,7
181.09878,31
181.11995,13
182.11012,7
183.11599,56
183.13812,24
185.12921,34
185.14633,21
187.10995,23
187.14361,9
187.57127,6
189.12615,10
189.14028,15
191.13855,11
194.10874,11
194.12375,13
195.11745,21
195.13298,21
197.13078,26
197.14836,17
199.14998,19
201.12603,14
203.11957,9
211.15014,24
211.16604,22
213.18586,8
221.13467,5
223.14814,15
225.16224,14
226.13986,8
227.17618,12
229.19965,5
229.21499,10
237.17878,6
243.17023,12
245.13352,6
251.15117,7
251.16587,17
253.16853,10
253.19108,22
296.17981,11
296.1974,17
299.22539,13

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
101.08164,12
126.0331,13
126.04227,20
149.15772,9
161.11829,14
197.10466,13
217.15815,7
225.12058,8
247.20692,9
275.1517,8
276.12604,9
302.14153,8
323.30791,12
341.28453,25
341.31312,12
358.20506,15
370.20048,21
370.23736,7
395.23263,11
408.23612,14
466.18868,6
466.3018,1000
466.41014,12
466.53888,6
466.82442,9
466.93588,9
466.97733,6
467.03244,9
467.10863,7
467.25661,9
467.30613,41
467.33881,28
467.68632,6
484.24333,5
484.31085,23

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 104
55.03683,94
59.05715,26
81.07851,21
83.09387,57
83.11591,13
97.10597,20
101.06785,48
101.07819,66
103.08283,19
121.10652,59
121.12892,19
123.08719,8
124.10291,52
126.03112,331
126.08673,8
126.17087,8
131.28425,11
133.78442,11
135.12436,9
145.0738,16
149.13748,64
149.1575,34
163.15858,12
171.13156,19
173.08282,12
173.13633,27
177.1719,24
177.18912,27
189.16617,33
189.19468,11
201.18447,18
205.16681,30
205.18086,30
208.07755,37
208.10375,6
222.08467,15
225.11535,15
225.1397,6
226.08093,6
229.20821,10
245.19462,10
245.23722,27
259.59591,5
262.11596,34
262.14394,16
274.11549,37
276.13332,128
276.15287,57
279.14492,33
279.18363,8
281.22531,21
285.2206,24
288.13595,50
288.15627,43
290.14854,21
302.14817,91
302.16359,85
316.16189,38
316.18844,13
316.42827,7
318.18176,30
318.21703,9
323.27858,222
323.31658,40
324.2896,10
330.18276,65
330.20125,62
330.65339,6
341.28645,261
341.30752,159
341.92533,10
342.29233,34
342.31526,23
342.57461,6
344.18485,50
344.21427,16
344.64594,7
346.21002,13
356.19398,51
358.20395,6
358.86849,6
370.2159,13
370.2332,13
384.22409,23
384.26427,11
395.20868,32
395.24443,6
410.23559,20
433.89541,7
466.30177,1000
466.43295,5
466.56054,8
466.59807,13
466.6246,5
466.70253,11
466.75048,20
466.78517,17
466.92839,6
467.12367,5
467.24612,5
467.32409,22
467.47856,11
467.49923,29
469.9674,7

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 135
43.02439,143
43.03901,34
44.05529,32
51.02941,43
55.0255,136
55.03533,82
55.04973,16
55.06045,24
57.08695,23
59.06737,43
59.10239,6
67.06384,83
67.07169,59
69.07821,68
72.05275,27
72.41472,8
81.07693,191
81.08913,118
83.09376,12
83.1159,5
85.07219,97
85.09391,12
87.06451,58
89.06465,50
93.07655,85
95.09358,123
95.10443,155
95.11805,18
97.10498,13
97.29585,15
101.06583,95
101.08152,61
105.07685,61
105.09653,19
105.11418,5
107.09389,90
107.10467,85
109.10718,130
109.12035,116
119.08786,26
119.10382,13
121.10964,168
125.10019,42
126.03017,1000
126.08553,17
126.14775,14
126.16725,6
126.23355,9
126.37034,13
126.93726,11
127.47417,6
131.07728,19
133.10894,80
133.1341,24
135.09621,21
135.12254,298
135.14278,91
135.1622,12
135.32791,5
135.36861,12
135.4697,10
137.15334,81
137.18182,12
143.08895,76
143.11752,10
145.10941,48
145.12402,61
147.12545,133
147.16194,8
147.19509,11
149.10734,7
149.13738,127
149.15711,59
151.11889,19
157.10342,39
159.12514,26
159.13959,36
161.13993,73
161.16798,18
161.26829,7
163.11773,68
163.15157,157
163.17188,80
165.13163,35
171.12247,13
173.15506,91
173.1743,13
175.15235,45
177.13688,157
177.17035,44
180.19908,24
184.13629,15
184.14808,41
185.13942,28
187.15939,39
187.18782,7
189.13036,37
189.16979,96
191.1642,29
199.15904,24
201.18444,9
201.24362,7
203.1812,140
203.21116,26
207.19734,16
208.0684,31
213.16904,125
213.93904,14
215.18548,20
215.21647,6
217.22454,35
227.17995,73
227.21613,16
228.23206,47
234.088,74
236.09866,24
241.20108,32
243.18583,32
243.21308,56
243.23989,16
245.21068,22
248.13595,5
259.23772,16
268.35211,8
272.13367,12
273.22145,20
297.26287,17
302.14173,53
302.17777,15
323.27599,90
323.31361,15
341.30036,39
341.86108,10
403.18974,14
466.32039,48

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
44.05041,7
55.06336,6
57.07086,21
57.08598,6
60.04709,530
60.09465,9
60.22921,6
67.05598,8
67.06564,11
74.07193,16
81.07227,14
83.08892,27
83.09944,18
95.08504,32
95.09846,16
97.1041,53
97.12401,10
109.10243,41
109.11281,25
111.1334,10
123.11581,15
137.1498,7
240.23454,6
240.2615,22
240.28588,11
249.26193,6
254.28344,81
266.28319,81
267.29257,11
284.29268,1000
284.31094,547
284.37934,31
284.40232,14
284.48519,6
284.5308,7
284.54793,8
284.57854,8
284.69693,6
284.77513,6
285.2422,10
302.19102,30
302.22514,11
302.25495,7
302.30671,874

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
43.01884,22
43.0296,17
44.05112,6
45.03583,16
55.05461,56
55.06579,26
56.05191,16
57.03392,15
57.07142,39
57.08071,40
60.04617,1000
60.05601,532
60.09673,10
60.18563,6
60.19728,7
60.27732,5
60.97319,9
67.05683,122
67.07452,27
69.07161,84
69.08108,76
70.06564,36
71.05021,25
71.07403,7
71.08653,44
79.05154,13
81.0698,146
81.08278,75
83.08601,84
83.09912,36
84.09072,12
85.06237,9
85.10162,19
95.0865,172
95.09781,114
97.10228,66
97.11335,43
99.13445,5
109.10088,83
109.11639,39
111.12607,17
123.1335,23
137.13073,8
211.20586,8
211.2206,12
240.26695,48
254.28491,294
254.41976,6
254.49639,6
266.27833,141
266.30255,64
284.29307,512
284.31046,312
284.41442,5
284.55519,6
302.31584,10

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
41.03921,117
41.04809,71
42.03424,137
42.04254,67
42.05216,15
43.02093,25
43.0554,197
43.06378,102
44.06229,13
53.04072,27
53.05784,5
55.05531,306
55.06438,216
56.05054,106
56.05955,66
56.19953,8
57.07135,285
58.06624,13
59.04923,18
60.04565,1000
60.0548,534
60.10009,13
67.05552,236
67.06564,154
69.07031,215
69.08103,117
70.06441,58
70.07733,45
71.05846,20
71.08477,35
71.09949,28
79.05573,71
79.07511,15
79.12224,5
81.07064,176
81.08162,133
81.10594,6
83.0861,64
83.09816,37
93.07062,15
93.08339,14
95.0852,144
95.0965,93
97.11739,13
97.35382,6
109.33093,5
111.1145,17
254.30794,7

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
350.96958,6
507.85772,37
507.89084,17
592.7724,7
605.79179,270
605.90528,10
606.79897,8
606.81853,9
634.7646,28
634.79842,20
651.79644,1000

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
43.02584,6
184.04999,5
225.07534,8
225.09666,8
338.94942,6
351.97342,6
450.85736,8
450.88812,5
463.87225,5
465.85753,6
478.88061,25
478.90248,22
507.85954,194
507.88502,122
508.88339,5
588.74834,6
592.75826,47
605.78965,1000
605.907,46
605.96738,10
606.03569,6
606.11809,8
606.2492,6
606.80684,11
606.84649,7
634.76715,52
651.79503,198

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 140
74.02468,15
74.03504,23
117.05772,41
117.07011,28
160.01144,38
160.02956,19
168.05089,11
170.0733,9
180.08129,8
182.06638,37
182.08941,16
184.04962,95
184.06657,67
184.09423,5
197.05635,40
197.07447,22
198.06246,215
198.08266,102
198.27485,6
198.54284,8
208.04668,13
208.0699,8
210.0664,35
210.09722,9
211.04811,12
212.04125,42
212.0595,28
212.07922,5
216.94711,51
216.96938,29
217.9798,16
219.93852,25
224.06618,96
224.08148,62
225.07636,327
225.1183,28
225.15365,7
225.24785,7
225.27898,6
225.40417,6
225.56811,5
226.06246,99
226.07557,92
226.09872,16
231.93302,19
231.9514,25
232.94309,19
232.9626,16
234.92478,35
234.94263,31
236.04975,18
242.94881,28
246.96192,12
253.04542,21
254.05908,110
254.0965,31
254.54549,6
254.90069,6
259.9544,30
259.97394,29
261.10154,8
286.91811,52
286.94059,28
286.97461,6
287.92894,9
287.94671,9
306.95984,25
306.98178,11
309.94023,23
322.94679,40
322.9879,10
323.96863,5
324.97491,99
335.96198,61
336.96896,26
336.98909,14
337.0136,6
338.94363,19
350.97175,29
351.01782,10
351.97335,56
352.00225,44
352.96093,33
358.85053,17
362.95317,54
362.9926,10
372.81886,20
379.97991,23
380.98106,7
385.85739,5
385.87341,7
386.8299,6
414.82761,8
437.86104,36
437.88492,41
438.85437,5
440.43544,5
450.86981,182
451.87783,93
460.84472,8
461.8734,20
462.8601,33
462.90811,6
463.86832,45
465.84923,174
465.87449,91
465.92525,8
477.87478,41
477.905,26
478.34922,11
478.37133,5
478.88724,922
478.99253,31
479.02332,12
479.07495,11
479.11313,9
479.17223,14
479.21058,6
479.35565,5
479.66236,8
479.72773,7
479.89272,25
507.85804,57
592.76433,121
592.84826,12
592.88625,16
605.74582,16
605.7914,1000
605.90976,31
605.94653,8
606.15137,11
606.24479,8
606.27901,8
606.33039,12
606.35475,12
606.64791,8
606.79276,23
606.81861,20
607.34132,9
651.78298,5

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
131.05215,6
132.05949,16
147.08365,1000
147.09844,504

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
53.0328,5
77.03363,16
79.04791,10
81.06274,7
93.06375,33
103.04649,13
104.04304,9
106.05691,29
106.07108,15
118.05917,6
120.07323,53
120.08614,27
131.053,71
131.06721,31
132.06151,219
132.07533,117
145.06892,37
145.08488,17
146.07574,20
146.08981,13
147.08322,1000
147.09843,507

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
41.03423,9
51.02976,40
51.03994,6
54.02825,7
65.03182,35
65.04264,30
66.04151,10
77.03247,417
77.04379,205
78.02812,42
78.04023,37
78.05109,20
79.04889,22
79.0669,6
80.04309,53
80.05428,20
81.06255,9
89.03215,15
89.04113,14
91.04817,83
91.05853,41
92.05883,9
93.06467,21
93.07488,15
103.04659,25
103.06052,10
104.04201,180
104.05319,78
104.07728,6
105.03653,15
105.05248,36
106.05588,10
117.04808,19
117.06472,8
118.05814,8
120.09193,6
131.0526,1000
131.06733,461
131.11313,38
131.12732,15
131.15127,6
132.05988,175
132.07417,75
133.06433,10
145.06623,30
145.08121,25
146.07611,11
146.08878,7
147.08311,39
147.09931,24

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 52
30.22836,38
40.06114,27
42.90074,27
59.10076,14
75.06073,57
83.31694,35
87.06265,128
113.36206,33
115.29208,19
115.59974,249
127.01345,54
187.32334,76
223.07147,88
228.25634,14
245.19885,138
245.2136,310
245.36139,43
245.52385,49
254.83412,96
262.88867,364
279.59326,35
349.98211,60
350.97074,392
351.00346,221
372.09902,136
373.09735,120
385.22316,383
385.26349,155
387.18928,97
387.20296,125
388.19506,208
391.28165,243
413.27583,28
427.48893,46
445.11106,114
445.14772,65
446.116,323
446.1527,400
447.12207,91
448.85161,87
604.77582,391
604.82586,51
613.47914,19
633.7547,1000
633.78902,464
633.82848,87
633.88918,68
634.34621,76
634.40546,22
654.2834,142
684.68319,14
687.40501,160

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 107
59.05606,25
59.06341,40
73.03428,27
73.05433,7
74.04666,6
87.0497,29
89.06378,8
89.07459,16
100.11721,71
100.12898,30
101.11811,36
113.13895,13
113.15128,32
160.82621,7
167.05778,6
168.11484,41
175.13703,22
175.35545,6
201.13875,40
206.15582,66
206.17586,23
208.14625,58
208.16121,63
208.18151,16
223.09351,18
228.16788,47
228.65691,16
228.67209,29
252.05159,17
261.72969,30
263.71337,57
274.9529,12
279.15785,13
279.20911,33
280.68274,54
280.71592,12
283.18424,24
283.22497,6
300.23913,13
323.99197,6
325.20133,18
328.73695,22
333.15917,26
333.20179,8
349.99511,27
350.97555,78
351.00842,30
351.03663,5
351.72026,10
369.18917,7
371.2007,16
372.11194,11
377.89224,7
379.95397,128
379.97178,96
380.077,6
386.84263,38
386.88849,11
407.2442,10
412.61915,17
414.82767,53
414.86681,18
422.10922,11
446.11013,20
448.8799,11
460.87078,6
464.8414,99
464.87861,24
476.87433,15
476.91001,6
477.88849,17
477.9987,18
478.87229,33
478.91031,15
526.18934,11
576.7653,61
577.7631,5
584.52318,6
589.80258,38
591.74556,76
591.8037,11
604.78286,130
606.49325,5
633.76154,1000
633.89117,9
633.92855,7
634.02039,8
634.15703,10
634.30038,10
634.36108,5
634.53695,16
634.58306,7
634.63303,10
634.78224,17
634.86911,10
634.95594,9
635.10583,5
635.535,9
635.57005,7
637.50755,7
646.52344,10
646.75953,9
650.79912,14
660.68367,42
674.50134,6
684.95746,33
685.01965,9

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 152
43.02439,10
44.05358,11
59.0533,64
73.06762,14
73.08404,7
89.06404,23
89.07996,20
89.09755,10
99.04827,32
99.07034,6
101.06593,23
113.06198,7
115.0964,8
117.06295,47
117.08495,14
118.0685,52
118.08443,18
124.53001,9
127.4135,10
133.08729,9
148.10911,5
153.06386,6
153.91992,13
181.07098,16
196.0937,10
197.06697,27
197.08439,18
207.04511,31
207.07439,11
211.12212,7
216.96351,11
223.06721,80
223.08507,41
224.07627,24
224.09384,10
225.07646,9
229.98238,8
230.97943,7
232.94934,37
232.97088,11
242.97686,14
243.93807,19
244.97573,17
245.00142,5
253.05302,16
256.23514,20
256.27279,6
259.97731,7
284.13213,5
287.93061,13
309.94955,60
309.97256,43
322.95625,57
322.97903,36
323.9671,206
333.94454,14
333.97465,11
334.96115,5
335.96602,49
336.00532,11
336.97353,7
336.99293,10
337.94395,20
345.82937,19
348.97518,6
349.96523,93
349.99372,41
350.02157,6
350.97743,698
351.07039,7
351.14674,5
351.3694,12
351.4096,5
351.96604,57
353.17513,7
355.08454,6
358.84823,15
360.82319,30
360.85892,8
361.95505,16
370.85954,8
371.8718,40
371.91062,16
375.15445,5
378.94483,22
379.41339,6
379.95699,382
380.72424,6
380.84312,5
381.13461,7
385.85937,25
385.89715,6
386.82842,14
386.86115,9
432.85618,10
435.05316,10
436.69851,6
448.86206,93
449.85813,31
450.86621,82
451.14291,7
460.84855,18
461.9009,21
464.84509,36
464.87088,29
470.8006,5
476.85927,55
476.89712,34
477.8776,94
478.85896,79
478.89587,24
488.84021,55
488.87774,16
506.85485,27
563.75133,76
569.22538,5
569.25014,10
574.73948,7
576.76552,81
576.79294,67
577.7793,50
587.74997,19
587.81265,8
588.75335,28
588.78458,13
589.76567,10
589.81102,5
591.74842,117
592.54027,9
603.77527,40
603.795,29
604.70093,16
604.78376,1000
605.11517,9
605.1844,11
605.25312,5
605.42839,6
605.50126,7
605.6812,7
605.71602,8
605.7778,16
605.81094,7
611.38086,6
614.74521,5
614.77083,7
615.74571,14
633.76165,334
634.16903,5
634.60869,5
635.21133,6
652.38525,19
690.68825,6

Name: 1-OLEOYL-RAC-GLYCEROL
Precursor_mz: 357.2999358
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
Formula: C21H40O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 94
55.06214,6
57.03466,101
57.04701,47
57.07099,128
57.08848,25
57.11013,6
59.04867,59
67.05553,62
67.06599,56
67.0803,7
69.06955,121
69.08239,29
69.09567,7
71.103,90
71.11533,14
71.13231,7
73.0375,26
81.06963,49
81.08518,24
83.08446,82
83.10027,41
95.08434,102
95.11491,14
97.10465,52
99.14547,19
99.50217,21
101.43938,16
107.1159,38
109.10278,32
111.13764,27
119.09615,25
121.10048,212
121.11641,112
124.11983,85
125.09624,69
129.09464,60
129.10448,99
135.11523,21
137.13016,19
139.10673,20
139.15183,25
141.17568,46
149.13427,54
151.1474,79
151.16913,19
160.05563,67
161.06367,32
161.08487,7
163.14688,151
163.16958,54
163.19102,5
165.16307,89
165.18228,70
165.48962,13
170.09879,28
171.12003,19
175.13019,41
178.17236,22
179.07039,49
179.10218,7
205.21947,39
227.19881,30
229.6092,6
237.05627,14
247.24494,246
247.32523,6
247.64774,8
263.25811,50
265.25336,1000
265.34053,8
265.48905,17
265.66542,6
265.73342,7
265.84106,22
276.21806,50
276.28717,57
276.32204,16
283.25623,39
295.16331,7
313.24675,20
322.23426,75
322.31654,37
339.29557,398
339.33301,116
339.38155,28
339.41797,13
340.26913,54
340.30211,28
340.5073,11
357.10775,111
357.16274,31
357.20045,97
357.27152,44
357.29912,38

Name: 1-OLEOYL-RAC-GLYCEROL
Precursor_mz: 357.2999358
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
Formula: C21H40O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 107
45.03301,196
55.06494,220
55.07762,35
57.07127,131
57.08912,23
60.05994,184
67.05733,71
67.06583,89
69.07041,346
69.0822,233
69.10163,19
71.10887,29
75.05893,135
79.05416,218
79.06725,61
79.08574,18
81.07169,363
81.10396,14
81.11952,8
81.15717,53
82.07771,180
82.09899,43
82.11158,6
83.05112,76
83.06907,8
83.08696,786
83.10412,244
83.11691,46
83.13135,17
85.07882,151
85.09507,9
93.06976,67
95.08827,473
95.09878,243
95.12169,37
95.32174,25
97.08036,273
97.10134,734
97.11493,358
97.13857,31
97.17468,7
99.04213,99
101.06188,66
103.99142,107
107.09928,54
109.10109,268
109.11668,239
109.6583,74
110.10569,95
111.08251,100
111.11907,187
111.13012,167
111.14478,53
117.05335,143
117.09102,11
121.06504,70
121.10233,1000
121.17319,6
121.38233,20
135.11602,493
135.12587,432
135.14633,78
135.17582,17
135.6461,21
137.09702,126
138.34546,29
139.36505,11
140.0434,113
140.14218,86
141.1222,131
142.87375,15
149.15078,47
150.08588,32
150.33534,20
163.14497,198
163.16882,40
165.16391,64
171.11114,113
175.14818,42
177.15887,73
177.21444,6
179.17796,265
179.20923,47
182.12863,126
190.17914,61
190.19276,130
199.95653,34
202.2086,14
204.11519,109
205.18961,82
237.12663,151
237.16925,12
237.19452,6
247.26512,82
247.84466,36
255.07408,51
265.27493,134
296.29128,70
296.31067,39
322.27929,90
325.23577,149
325.27925,14
339.25166,42
339.28271,434
339.37968,7
345.23661,25
357.30884,12

Name: 1-OLEOYL-RAC-GLYCEROL
Precursor_mz: 357.2999358
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
Formula: C21H40O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
41.05545,50
43.01945,1000
43.03387,239
43.05612,103
55.01853,378
55.03378,106
55.05735,415
55.06503,292
55.19631,22
56.06687,43
57.07111,692
57.08263,205
57.09479,37
57.34582,54
65.04183,145
67.08009,28
68.05725,135
68.64871,35
69.07054,306
69.08674,87
69.11012,37
69.33564,25
71.05904,146
71.07078,75
71.08784,205
71.10301,52
79.05454,758
79.06725,568
79.90985,55
81.07295,708
81.13525,56
81.32786,12
85.05182,256
85.10447,111
85.12473,20
89.91487,15
91.05564,134
91.06514,190
93.06956,682
93.08309,286
94.07764,266
95.07086,42
97.07351,9
97.10091,200
97.36474,43
105.08974,24
107.10123,235
109.13542,38
121.09963,227
121.12596,44
135.13542,72
145.11709,290
145.9933,11
150.03281,68
163.44411,9
171.11822,67
179.07522,161
179.0883,206
185.11849,156
200.08037,207
217.10067,49
243.05397,465
243.10807,33

Name: DEOXYCORTICOSTERONE ACETATE
Precursor_mz: 373.2373355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-N
SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C23H32O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
97.06571,95
97.0774,68
97.78343,7
109.06554,70
135.13536,11
153.14498,6
183.11986,16
187.14351,17
187.16488,6
197.14741,11
199.15277,18
199.16666,29
199.18628,6
221.13049,6
235.14369,5
235.17669,6
243.1843,7
245.16039,8
271.19915,20
271.22873,10
277.19483,31
277.21245,25
295.21487,21
313.22866,7
331.22417,50
331.26651,13
332.29931,13
332.31739,20
355.23444,9
373.08133,13
373.12204,25
373.1547,10
373.1759,9
373.24093,1000

Name: DEOXYCORTICOSTERONE ACETATE
Precursor_mz: 373.2373355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-N
SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C23H32O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 93
77.0412,22
83.0865,21
85.06714,35
85.0791,19
97.06629,1000
97.11535,16
97.12823,9
97.17817,6
97.20016,12
97.23378,13
97.29902,6
97.32727,12
97.35766,13
97.37153,5
97.75938,7
98.06761,18
99.04566,65
101.02609,8
101.03657,15
107.08678,14
109.06579,782
109.07766,575
109.10266,45
109.13501,5
109.20541,8
109.29574,13
109.35615,7
109.51269,8
119.09988,25
123.07865,133
123.09543,91
129.0561,15
131.80052,10
133.07506,19
133.10387,74
139.09437,33
141.08499,46
143.10223,43
149.09614,55
149.12211,14
155.10361,25
157.10191,71
157.1269,22
161.13355,54
161.15383,14
163.10734,65
169.1167,8
171.11379,56
171.14175,14
173.14877,20
177.12242,61
183.40276,20
185.1309,80
185.14711,50
189.15976,31
191.13799,17
195.11752,35
195.14098,14
199.14933,61
203.14396,33
203.15874,34
217.16127,15
225.18365,37
239.18826,23
245.15081,46
249.16529,13
253.20157,25
253.80472,7
262.62135,21
267.20939,8
271.20181,59
271.23358,22
273.18325,22
273.21635,39
273.25179,12
277.19325,40
277.36853,8
280.20573,24
283.20356,9
287.17635,24
295.22394,107
295.63495,11
313.21334,114
313.24699,30
313.27736,6
331.22811,189
331.29047,8
331.79183,14
355.23175,22
355.34359,7
373.08137,26
373.12721,28
373.24041,361

Name: DEOXYCORTICOSTERONE ACETATE
Precursor_mz: 373.2373355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-N
SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C23H32O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 93
41.04002,132
41.05124,45
43.01813,70
43.05408,57
43.06548,52
43.7661,11
45.04423,67
53.04165,29
53.04895,62
55.04135,7
55.05636,18
57.07018,83
67.06862,48
67.08887,5
67.38488,8
69.07037,64
69.08218,23
79.05737,211
79.06696,185
79.08776,6
79.35165,5
81.06968,137
81.09091,18
81.93843,15
87.06132,14
91.05218,65
93.08382,24
95.08596,77
95.10807,26
97.06585,932
97.07776,447
97.11566,28
97.13851,14
97.20016,19
97.23483,10
97.25965,8
97.34069,11
97.3681,13
105.06938,71
105.10393,8
107.08531,186
107.0981,122
107.12523,7
107.1373,8
109.06529,1000
109.07734,693
109.12074,16
109.15684,14
109.58989,16
113.06211,52
117.07215,7
119.08826,81
119.10998,13
119.27361,5
121.10023,35
123.07895,78
123.11525,72
123.13047,19
123.15358,6
123.55496,23
131.08364,27
131.09769,30
133.1028,12
143.08643,55
145.10252,39
145.11668,19
146.58164,10
147.13751,16
153.09178,36
155.08199,8
157.10075,8
161.11567,23
171.29658,5
172.12478,25
172.1534,11
173.13112,74
173.1489,70
175.13893,17
177.12146,45
177.14971,16
183.11407,43
185.15153,15
187.05255,22
187.06671,43
189.12976,37
189.14629,21
197.15129,38
209.13576,22
221.12735,8
234.16527,27
253.1961,12
268.65297,6
307.03078,10

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
69.08434,8
91.07201,6
145.10094,11
163.11156,47
163.12954,16
175.1112,8
199.10887,6
207.13625,9
268.16985,6
307.16923,6
307.18733,5
325.17787,7
343.18725,39
343.20513,25
361.20513,1000

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 149
77.04216,17
77.05046,36
81.07013,27
93.07058,29
93.08268,32
97.08057,16
105.08306,56
109.06369,30
109.10077,11
109.11384,19
111.0798,20
117.0728,40
117.09758,8
119.08631,28
121.06947,75
121.08026,114
121.09977,92
121.1262,22
121.14146,9
123.0808,48
127.07721,10
130.09774,8
133.1079,30
133.11938,38
133.13544,9
135.07985,55
135.09253,31
135.11871,9
135.13157,15
135.26887,10
141.06937,28
143.08522,44
145.10133,129
145.11352,84
147.08336,25
148.08792,26
148.11726,5
149.09426,16
151.08814,5
153.0875,31
153.11521,7
155.08747,13
157.09928,41
157.11521,22
163.11151,805
163.12573,445
163.16096,21
163.19266,6
163.27737,12
163.34766,7
169.0996,21
171.08024,28
171.11541,10
171.12928,8
173.11239,15
175.1122,19
175.13469,17
179.10696,30
185.15644,15
187.11443,8
189.09379,31
189.12787,8
191.10582,24
195.1124,33
195.13987,6
199.09328,9
199.10355,5
201.12399,30
205.11979,12
206.10891,13
206.12157,18
207.11573,5
209.10045,18
209.13084,15
210.13978,9
211.11634,7
211.68614,11
212.1164,13
215.10263,14
217.12557,17
217.14344,19
223.111,7
225.1661,7
225.18525,7
227.141,36
229.12055,53
229.14098,36
229.1673,6
233.42683,13
235.10917,11
235.14483,5
237.13125,13
237.1613,32
237.1861,13
239.14201,43
239.1712,17
239.45392,8
241.11417,13
241.16104,47
241.18601,22
243.14113,8
247.15235,46
249.14366,16
255.17451,84
255.20823,18
255.22954,5
257.17627,7
258.15923,21
259.14191,22
259.18074,6
261.16319,16
265.15566,113
265.18122,61
267.17612,71
267.19803,63
267.25372,6
271.15261,23
271.17941,12
279.16921,47
279.1976,52
281.178,34
283.16945,55
283.18563,42
284.17804,20
285.19181,30
286.15368,16
292.09074,12
295.16698,22
295.18789,29
297.18461,20
297.22052,6
299.16774,61
299.18846,44
300.18308,10
301.17832,111
301.21704,22
301.36255,8
303.17737,6
307.18378,26
313.18254,120
313.21648,32
315.19318,19
325.18045,88
325.19894,82
331.18438,9
343.18568,110
343.22141,32
343.25716,12
361.20378,1000

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 195
43.01787,38
43.03006,11
55.03138,104
55.05735,31
67.05464,250
67.0691,86
67.084,14
67.36805,17
71.05398,19
71.06222,37
77.03855,57
79.07027,145
79.09285,7
81.03323,45
81.07318,214
81.08213,253
81.10418,10
81.19495,18
81.25883,10
83.05003,531
83.06844,133
83.10031,8
83.13832,8
91.05671,184
91.06584,112
93.07051,678
93.08328,265
93.10418,43
93.12283,13
93.57834,9
94.07882,43
95.06428,66
95.08623,66
97.06606,250
103.06568,14
104.05956,67
105.06939,544
105.09078,139
105.10693,25
105.15408,7
105.24318,20
105.30379,17
107.04937,142
107.08599,535
107.09797,341
107.1374,12
107.43254,10
107.47231,11
109.10057,17
110.06801,34
115.05534,63
115.06958,67
117.06916,165
117.09123,42
119.0849,422
119.09941,151
119.11885,32
119.23291,24
119.29827,7
121.06593,580
121.08016,624
121.09894,144
121.12235,66
121.15683,5
121.22561,9
121.28301,26
121.31075,10
121.79251,10
123.08695,89
123.14998,9
123.2657,11
130.30789,10
131.08913,169
131.11765,16
133.06612,53
133.11133,30
135.08105,125
135.11787,242
137.09408,17
139.07436,104
139.09871,26
141.07362,27
141.08523,56
142.07539,109
142.09964,23
143.08387,74
143.10591,70
145.1015,588
145.11719,255
147.08252,92
147.12085,17
147.33592,12
147.85518,21
148.08794,86
148.10124,58
149.09475,47
149.3972,9
149.53513,22
152.06272,53
155.08722,275
155.09882,155
155.11681,69
156.09695,45
156.12686,11
157.09674,91
159.07771,170
159.11536,59
159.28843,18
161.09435,176
161.14657,40
161.16441,10
162.10577,44
163.07282,54
163.11122,1000
163.12562,530
163.19118,12
163.36854,20
165.06989,103
165.09285,30
167.08949,22
173.09733,58
173.11282,52
173.13069,8
174.14,43
174.38575,6
175.10825,88
175.12634,40
179.5724,6
181.1008,22
181.64205,8
183.08138,112
183.0963,64
183.13812,176
183.42518,40
185.07134,27
185.14679,60
185.1659,16
187.11088,147
187.13439,59
191.12796,14
194.10947,54
194.12349,55
195.11825,41
195.13913,19
196.04548,49
196.06978,101
196.10387,29
197.11246,38
197.13198,23
199.63239,5
201.08406,9
201.14806,17
209.12592,13
209.16073,6
210.14286,55
210.17734,14
211.14323,20
219.11176,132
221.1482,25
222.54301,5
223.1681,20
223.92665,11
225.12611,63
225.17892,40
227.10491,33
227.16746,53
227.18841,6
230.10989,11
234.45262,9
235.13898,71
237.12075,52
239.14363,49
241.15749,172
241.18006,72
242.18792,23
243.13132,60
243.15717,44
243.91609,17
255.22399,12
257.1707,29
258.15537,202
258.18021,138
258.20231,18
264.17231,25
269.14892,93
269.17761,22
281.14912,32
281.17801,21
283.16314,74
283.18908,42
284.18687,13
285.14223,17
285.1836,8
300.17554,35
301.16968,32

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
43.01914,138
43.03218,29
46.03173,73
46.04676,12
58.06804,7
64.92864,40
64.94077,31
70.03028,214
70.04692,47
70.05866,9
70.38478,6
74.0255,1000
74.03532,528
74.08084,8
74.15223,11
74.19135,7
80.05297,5
86.10708,21
87.89741,5
88.03971,608
88.05216,256
88.21637,7
88.26593,7
93.05636,10
105.95439,32
116.03465,84
116.04914,44

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
43.02021,84
43.03447,13
43.10035,6
43.76216,7
46.03129,309
46.05454,12
61.03902,42
64.93049,35
64.93816,26
70.03048,255
70.04063,160
70.2624,6
74.02636,1000
74.06994,13
74.26676,12
74.42624,12
75.26193,7
86.09844,127
86.11781,26
88.04075,114
88.05182,50

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
43.01886,1000
43.03878,73
43.17756,14
43.20336,37
46.04158,235
53.04208,120
53.04968,283
64.92974,137
67.04142,265
70.0441,464
70.06788,17
74.04003,94
77.03928,522
115.54035,48

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
59.99576,1000
60.00579,423
60.29858,5
77.02256,373

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
59.9975,1000
60.03713,15
60.06675,5
60.10715,18
60.33906,6

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
32.99433,83
33.01829,5
43.03471,351
43.06846,10
59.99602,1000
60.00504,481
60.06136,14
60.10525,7

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
43.02956,115
43.03914,29
44.05046,222
44.06105,164
44.07035,19
44.07953,10
44.38227,8
44.70696,5
62.06007,64
86.09485,11
87.05426,52
87.06801,69
90.05531,1000
90.06769,393
90.10588,23
90.12935,5
114.06635,23
114.08018,25
131.75372,9
132.07715,460

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
43.03068,424
43.03924,228
44.05091,1000
44.05916,553
44.09388,13
44.23193,17
44.31521,8
44.38227,6
44.40311,31
44.41142,6
62.93145,32
62.9482,11
87.05541,42
90.05491,293
90.06694,172
90.60535,10
132.07498,99

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
43.03007,460
43.04055,197
43.05886,9
43.06411,8
44.04032,21
44.05051,1000
44.06035,331
44.08414,21
44.17186,13
44.24579,8
44.30591,11
44.39385,24

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
55.03169,8
94.04182,7
110.03641,32
110.05139,15
119.03644,16
119.0537,6
120.02282,8
120.03369,11
137.04939,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
55.03347,237
55.42347,6
65.01579,59
65.02672,33
67.04462,18
82.04416,175
82.05431,116
83.0379,20
92.02883,25
94.04321,330
94.05348,179
94.45119,7
94.72298,12
110.03742,702
110.04895,331
110.0938,14
110.23735,5
119.03868,499
119.05091,253
119.09441,9
120.01893,34
120.03867,11
137.04863,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
40.02192,52
40.0285,40
40.03722,6
41.0308,25
41.03751,41
43.03661,9
52.02112,55
53.01793,29
53.02601,50
55.03233,1000
55.04268,490
55.07998,13
55.09318,7
55.21929,8
55.25286,10
56.02524,23
65.01688,208
65.02762,81
65.04501,6
65.93206,8
67.03239,235
67.04316,133
67.07632,6
82.04275,273
82.05495,155
82.07334,13
92.02837,138
92.0419,123
92.07205,19
93.02391,61
94.04266,201
94.06157,46
94.07599,12
110.04837,44
119.03733,189
119.05049,110
119.09506,5
137.0476,24

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
42.04383,5
77.04063,6
79.05555,11
103.05569,21
103.0675,6
107.04942,24
120.08306,1000
120.13768,36
120.1542,15
131.04973,45
131.06715,23
166.08638,40

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
42.03681,9
42.04572,7
77.04132,23
77.05386,12
79.05564,48
79.07121,18
91.05412,21
91.06922,14
93.07067,66
93.08953,17
94.07817,6
103.05537,206
103.06755,108
107.0489,33
120.0831,1000
120.15175,11

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
41.04713,8
42.03621,40
42.04449,29
43.04344,15
51.02523,59
51.03448,37
65.04176,21
77.04026,1000
77.05095,433
77.09688,11
77.26818,6
77.27687,8
77.41245,10
79.05596,82
79.06603,36
91.05516,233
91.06738,108
91.09094,7
91.23968,6
92.05787,8
93.07154,35
93.08402,31
95.06404,14
102.04612,46
102.06531,9
103.05526,394
103.06697,239
103.28314,5
104.15576,6
105.04771,13
105.05802,16
105.09051,9
118.06663,49
118.08861,9
119.07199,55
119.09354,15
120.08213,64
120.09314,31

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
135.0295,6
152.05675,1000
152.07191,513
284.09439,9

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
55.0196,6
57.03645,6
110.03583,6
115.04139,6
135.03097,18
135.04399,13
152.05681,1000
152.07196,507

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
39.03342,7
41.04085,15
43.01949,19
43.03123,14
43.0388,12
45.03535,28
45.04769,7
46.07716,8
49.03207,7
55.01941,17
55.0307,36
55.04095,20
57.03641,42
57.04532,29
65.01674,5
69.03592,7
71.0139,15
80.02543,8
80.04116,6
82.04139,15
107.03471,11
109.05183,27
109.06364,20
110.03547,352
110.04768,184
112.11113,6
134.04618,26
134.06011,18
135.02974,1000
135.04385,467
135.09055,15
152.05602,926
152.06969,442
153.03878,8

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
44.02442,13
69.04721,13
81.03314,59
81.04789,22
85.09886,12
101.05815,9
112.05132,1000
112.06389,599
112.10696,19
112.11853,9
112.29346,7
112.52334,8
113.04979,5
151.0979,16
151.10993,20
247.17156,5
291.24797,12

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
69.04755,12
75.04819,16
75.05684,23
81.03373,108
81.04659,36
85.09879,13
89.06146,19
95.02108,12
95.03754,11
101.0607,9
107.06949,5
111.85352,5
112.0507,1000
112.06425,414
112.10551,10
112.22509,7
112.23697,10
112.29875,6
112.37556,8
112.44967,5
112.54986,5
112.666,6
202.1454,9
251.24879,7

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
53.04165,17
55.05766,10
59.05057,13
69.04648,65
69.06238,10
79.05896,14
79.0677,27
81.03474,249
81.04614,110
89.04153,7
94.04093,83
94.05519,20
95.02421,111
95.03618,38
100.07553,12
112.03735,6
112.05112,1000
112.06428,545
112.12135,9
112.13617,6
112.21869,10
112.35009,9
112.63399,6
123.07732,12
139.13604,7
165.07081,7
165.0882,8

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
44.05203,163
44.05866,110
56.05198,342
56.06138,167
56.07858,11
74.02658,28
74.03649,31
74.06175,1000
74.07172,507
74.11693,7
74.15667,5
74.16568,11
74.26144,6
74.30338,7
74.32426,5
74.33605,11
84.04858,25
84.06022,20
102.0563,51
102.06931,20
120.06668,79

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
44.05124,479
44.05981,196
44.07345,20
44.08688,8
44.09378,10
44.14227,6
56.05151,1000
56.06101,447
56.09124,20
56.10945,7
56.13808,6
56.14999,10
56.28499,5
59.07361,18
74.02526,117
74.0628,398
74.07282,303
74.12077,10
74.22551,6
84.0451,23
84.06659,5

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
44.05098,1000
44.05991,490
44.10073,12
55.68446,11
56.05155,914
56.0617,406
56.08602,24
74.02906,32
74.04899,11

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
39.03536,10
77.04799,15
91.05546,35
103.05588,17
103.07695,5
119.04961,129
119.07368,23
121.08072,15
123.04499,289
123.05824,176
123.3089,6
136.01842,10
136.0767,1000
136.09122,484
136.13847,14
136.2461,7
136.44435,11
136.46462,6
136.49304,10
137.09861,12
147.04316,271
147.06011,98
147.08385,15
164.06797,5
165.05547,372
165.06858,266
165.58013,16
182.08365,83

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
43.05247,26
77.04181,136
77.05395,137
91.05661,1000
91.06589,659
91.07878,172
91.10617,13
95.05089,485
95.0616,417
95.08189,20
99.08063,9
107.05281,28
109.06236,120
109.08552,47
117.05812,32
118.06381,82
118.86964,6
119.05069,655
119.06307,527
119.09331,10
119.11985,9
119.1464,17
119.37029,7
121.06194,27
123.04552,691
123.0586,342
123.10448,12
136.056,10
136.07679,743
136.09046,348
136.11899,17
136.2009,16
136.27847,12
136.54179,10
147.05401,48

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
49.80802,10
62.01527,35
65.04083,238
65.05661,65
65.55566,11
67.05663,30
67.07514,8
75.02409,34
77.04076,352
77.05099,167
77.08764,8
79.05506,19
91.05587,1000
91.06709,505
91.08975,37
91.11576,9
91.18875,6
91.30351,7
94.04127,12
95.04925,212
95.06529,60
105.04537,21
107.05264,105
107.06255,139
107.0763,20
119.05147,31
119.06326,35
119.94045,12
123.04288,23
123.06592,9

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
81.03741,48
81.04535,86
81.06721,7
81.09237,22
98.10036,10
129.64711,6
136.03568,17
136.06276,1000
136.12266,12
136.3793,8
136.44018,6
136.46451,11
192.08276,8
200.11542,13
241.08687,7
314.05999,17
314.0908,12
332.07233,245

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
53.04038,34
81.03516,271
81.04749,113
81.87326,7
136.06178,1000
136.07607,523
136.12048,14
136.18418,7
136.26081,7
136.31786,9
136.54979,7
139.10763,7
154.22302,9
216.08816,24
269.1895,33

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
43.03199,18
53.03989,65
53.04696,34
53.09529,7
53.18141,6
58.06829,22
81.03447,570
81.04664,286
81.0821,13
88.09526,24
91.05506,40
91.0756,6
98.98377,17
107.10209,8
119.03325,132
119.05115,73
119.07049,11
136.06177,1000
136.07628,477
136.12351,15
136.13592,8
136.20485,5
136.38336,9
136.46062,14
136.52948,6
136.99275,9

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
97.02831,41
97.04296,28
123.05533,1000
123.06945,529
123.11467,13
123.21195,6
123.28525,6
123.31989,13
201.09155,19
207.17602,5
318.1558,6
334.93308,13
334.97114,7
335.06543,51

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
46.07661,33
59.05013,15
80.04975,16
80.06276,17
97.02894,381
97.03999,154
97.06497,17
97.08307,7
97.1527,5
97.40974,6
123.05557,1000
123.06969,471
123.11521,12

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
41.04079,46
41.05552,7
55.98167,6
69.03524,75
69.04636,20
78.03598,27
79.05532,15
80.05059,192
80.06658,42
80.07879,6
80.09673,8
91.05642,6
95.02384,20
97.02955,379
97.06387,13
105.08661,9
106.02911,27
109.0923,18
121.10192,28
123.05592,1000
123.06954,523
123.19445,10
123.21358,14
123.23894,12
123.41275,6
123.53251,11
123.55934,6
243.05453,13

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
117.09121,9
117.10457,5
120.04466,20
120.05832,10
175.13022,7
176.0551,7
233.17626,7
233.19421,7
295.09222,1000
295.11158,520
313.10681,6
425.2998,20
425.31693,13
442.14518,40

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
57.03534,10
59.05147,19
59.06057,15
117.09086,25
117.1065,9
120.04417,40
120.05962,11
144.06906,7
144.0813,8
175.13415,6
176.05581,40
176.07198,20
295.09263,1000
295.11164,494
295.17913,13
296.09019,17
296.11996,10
425.30341,6

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
41.04043,33
41.05359,7
57.03643,27
59.05068,223
59.06075,115
65.04105,15
67.06613,8
69.00942,5
72.08013,17
72.09717,8
74.06148,12
81.0339,24
81.06848,15
82.0681,7
92.05005,11
99.04595,10
106.04123,56
106.05331,29
108.0562,65
108.07059,63
116.98999,5
120.04454,857
120.05893,413
120.1236,6
120.29965,6
123.11978,17
134.04555,29
134.06603,7
140.06855,12
148.08259,10
149.04559,11
153.06816,7
154.085,15
154.11046,6
176.05583,1000
176.07099,468
176.123,10
176.1422,7
176.22703,7
176.27267,6
176.29172,5
177.1134,10
178.11366,9
197.07881,5
267.09793,24
267.13514,5
292.26447,6
295.09502,529
295.18247,5
295.33724,6
295.37312,7
296.09059,16
324.23589,6
364.97906,13
364.99744,10
365.46357,5

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
44.05148,74
44.05947,48
86.09789,1000
86.10923,553
86.14638,32
86.16924,6
86.19609,11
86.41753,11
86.45811,7
86.51499,5
86.74522,5
132.10039,52

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
39.02486,72
39.03966,15
41.04239,52
41.04846,55
43.05622,775
43.06393,532
43.07931,38
43.09113,27
43.33331,10
43.86427,11
44.05094,1000
44.05906,423
44.08685,22
44.18149,7
44.55008,6
55.05539,36
55.07307,11
57.07136,19
69.0718,157
69.0878,40
69.10788,8
86.09756,859
86.10901,527
86.14693,16
86.15935,8
86.21813,8
86.25515,5

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
41.04711,240
41.05636,38
43.05644,1000
43.07071,242
43.08729,27
43.10073,15
44.05059,467
44.06308,191
44.07765,9
44.08693,10
44.21384,28
45.03584,100
45.04469,143
45.20128,17
56.04955,194
56.06253,159
56.08077,5
57.03724,27
77.04066,240
77.06621,15

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
55.02461,46
55.04157,7
56.05638,32
56.06604,16
70.07177,18
71.06445,7
85.03315,6
98.06602,1000
98.07837,502
98.28472,8
98.295,6
98.4364,9
99.05033,22
102.09698,9
116.0765,475
116.08973,210
118.09133,7
144.07173,308
144.08664,185
162.08142,130

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
43.06149,7
55.02462,463
55.03371,298
55.06017,91
55.07477,28
55.87736,7
56.05615,220
56.06629,155
56.16852,5
69.05482,13
70.07131,204
70.08226,110
70.12439,8
71.0649,17
80.05545,26
97.75489,5
98.06607,1000
98.07843,486
98.78482,6
99.0482,35
99.06319,16
116.07566,49
116.09944,6
144.09097,30
147.10962,12

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
43.06054,33
43.07704,6
44.05425,15
51.03163,7
51.03858,13
53.05651,12
55.02444,1000
55.03384,488
55.05219,37
55.06434,29
55.1652,8
55.23746,7
55.26695,6
55.28657,7
56.05665,662
56.06475,418
56.09563,13
56.10344,8
57.04188,15
70.07082,187
70.08356,97
80.05607,41

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
42.0364,31
69.04826,8
69.05744,8
96.05701,26
96.07157,9
108.05848,11
124.05324,209
124.10883,5
124.40442,6
137.08232,18
137.09981,16
181.07305,1000

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
42.03625,76
42.04376,44
55.03058,31
55.04574,12
69.04673,153
69.05835,50
69.07504,6
83.02627,8
93.04726,56
93.06442,13
94.04276,104
94.06249,19
95.02547,14
95.0625,16
96.05818,331
96.06939,193
97.04029,12
109.02961,11
110.08684,29
120.05667,11
120.07118,17
124.05208,1000
124.06531,504
124.10785,25
124.12539,9
124.21519,7
124.28422,6
124.30174,7
124.4085,6
137.08318,45
137.09916,54
149.06365,9
181.07295,489

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
41.03913,84
42.0364,964
42.04521,417
42.07177,15
42.28151,37
53.02786,35
54.10875,13
55.03028,117
55.04205,41
55.05857,5
57.04616,25
67.0365,48
67.34961,11
68.03907,137
68.05075,57
69.04754,1000
69.05798,586
69.09081,20
69.10032,15
69.12054,8
69.20434,11
69.22457,5
69.41594,12
70.04515,31
80.02975,43
81.04799,98
81.0588,67
82.03258,32
82.04943,7
93.04945,53
93.06699,8
94.04319,66
94.053,63
96.05827,256
96.07091,116
96.34754,11
109.02879,138
109.04136,126
109.06578,7
121.05074,91
121.07381,18
122.03601,25
124.05007,156
124.06775,79

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
55.0565,17
69.07131,7
82.06642,86
82.07776,47
84.08328,54
100.07788,12
100.08921,10
109.07523,5
128.07066,1000
128.08497,490
128.13049,12
145.09686,38
145.11198,13
156.06593,14
156.08168,8
173.0909,93
173.10534,36
174.07613,75
174.09192,36
191.10345,191

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
35.74897,10
42.03721,6
55.05688,119
55.06519,99
56.05128,116
56.06026,55
67.05491,20
67.0691,9
82.06627,942
82.07783,396
82.11497,12
82.13885,9
82.42355,5
84.08237,231
84.09274,125
100.07881,20
100.08954,23
110.06135,40
110.08312,7
128.0717,1000
128.13033,11
128.27853,6
128.30505,5
149.05578,6
173.09461,5
174.10428,11

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
39.02431,5
41.03939,32
41.04876,12
44.05055,19
53.03966,13
55.05593,1000
55.06555,450
55.1231,6
56.05142,674
56.0608,278
56.09916,6
56.1614,6
56.27054,6
67.05504,51
67.07036,12
68.05187,46
68.07148,13
69.07193,13
74.07564,13
80.04879,29
82.03035,15
82.06674,361
82.07759,218
82.09973,8
82.16936,9
82.63558,6
84.08121,68
84.10157,11
93.06998,10
110.0601,14
120.0923,14
128.07306,12
132.05947,11

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
42.03459,12
110.07124,25
110.08566,11
138.06621,161
138.08094,68
195.08713,1000

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
42.03502,73
42.04257,27
45.03556,24
56.0516,12
56.06207,9
68.03727,6
69.04694,52
69.05632,31
83.06068,51
83.07355,32
95.02378,6
108.0559,5
109.04013,13
109.05307,12
110.0718,192
110.08552,83
111.05573,14
111.06879,7
122.07002,10
122.08446,7
123.0438,19
124.08928,14
138.06715,1000
138.14123,14
163.06075,8
195.08758,228

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
41.02894,8
42.03547,1000
42.04346,479
42.07924,10
42.22165,5
43.03838,9
45.03534,45
45.04217,42
54.03563,65
54.04372,28
55.04279,24
56.05046,176
56.06076,70
56.07311,7
59.07285,18
67.03083,35
67.04738,11
68.03982,61
68.05018,92
68.06866,22
69.0453,329
69.05644,107
69.09018,6
81.04546,57
81.06233,16
82.02689,14
82.06781,28
83.06196,258
83.0732,216
93.04535,27
95.02377,8
95.06114,39
95.38317,6
96.03532,8
97.06337,28
97.08413,6
109.04093,52
109.05772,17
110.0724,296
110.25309,5
110.67309,8
111.06861,30
123.04324,264
123.05536,133
123.08403,9
138.06582,76
138.08053,52

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
52.01978,12
95.02764,6
99.04454,7
112.05144,1000
112.06415,567
112.10726,31
112.11949,10

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
43.05694,8
45.03559,6
69.03613,6
71.05112,30
71.06626,8
73.03177,12
73.04141,13
94.03897,7
95.026,63
99.05575,7
112.05146,1000
112.06413,554
112.10664,26
112.11906,8
112.38396,7
117.05632,12
117.06725,11

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
41.0424,13
41.04932,27
42.03671,53
42.04361,46
43.02073,48
43.02924,50
43.05519,54
43.06833,20
44.01432,17
45.03517,105
45.04622,26
45.05646,5
52.01963,45
53.04304,20
53.04962,29
67.0307,149
67.04834,32
67.98881,5
68.01529,71
68.03206,23
69.01839,14
69.04643,443
69.05718,254
69.08963,5
71.14428,5
73.02754,13
73.04176,8
81.07025,26
81.08591,14
94.04132,220
94.05219,97
94.07402,8
95.02528,848
95.03632,449
95.08527,7
95.11907,6
95.16327,9
95.25128,5
112.05145,1000
112.06453,526
112.11646,12
112.12955,6
112.2142,6
113.05559,14
113.06663,13
185.10063,7

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
43.01634,80
44.04928,1000
44.07522,21
44.16979,11
44.28031,5
45.03174,191
46.06435,36
55.05206,30
61.02834,40
72.04396,484
72.08008,481
72.12032,35
72.13249,6
72.19414,12
72.35957,13
73.06483,116
73.09287,6
73.55864,5
90.05391,219

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
42.03313,85
43.04007,53
44.04893,1000
44.07519,17
44.12804,7
44.27997,14
44.35711,11
44.43583,6
44.92823,9
45.03269,80
53.03735,86
55.05209,27
57.35721,6

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
39.0219,143
39.05414,8
44.04865,1000
44.07522,32
44.08445,27
44.12599,20
44.16292,56
44.99641,509
45.01188,20
45.03332,170
81.71526,55
87.86394,47

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
43.01696,121
45.03237,37
46.02818,337
46.05294,13
46.06327,6
46.51208,7
46.57792,11
46.67046,7
47.29212,23
64.92688,122
70.02868,179
70.06328,25
72.04371,35
74.0235,1000
74.05727,15
74.57466,13
86.09625,831
86.14543,15
86.20157,12
86.26848,6
88.03944,499
88.20927,14
90.09014,15
105.95363,108
106.06653,13
116.03338,21
116.10735,37
116.56421,6
134.0424,26

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
35.59954,6
42.03263,48
43.01746,188
44.0498,8
45.03364,16
46.02732,86
58.06499,39
64.92606,25
70.02838,26
70.19148,8
72.04542,20
72.0798,50
74.02288,612
74.06037,93
74.07786,11
74.25167,9
74.46716,7
74.56408,6
80.05641,21
81.06949,24
86.096,1000
86.13274,10
86.22969,10
86.30237,8
86.36856,7
86.44967,9
87.0973,21
88.03892,101
106.08512,6
109.45796,8
116.10787,35
133.06207,15
134.0459,12

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
41.30239,47
43.01643,165
44.22045,60
44.3316,57
58.06466,411
58.08571,20
58.32961,54
64.92672,501
65.0379,64
68.12826,12
69.45613,18
73.02936,176
77.03773,172
86.09518,1000
86.89174,128
127.96758,59
133.90253,132

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
43.01618,35
44.04859,122
45.03385,123
46.02801,102
57.0336,33
58.06572,55
62.92864,21
70.02867,112
72.08065,116
72.29748,7
74.02341,1000
74.06911,12
74.23083,5
74.24701,14
74.28159,11
74.39538,12
74.41942,12
74.46139,12
74.9389,8
82.05172,66
87.05538,480
87.09366,6
88.03779,128
88.07579,63
92.04957,16
98.02374,18
102.09124,253
104.95749,30
105.07211,27
116.03312,125
116.05203,44
116.27574,5
132.90604,29
133.05974,189

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
38.45591,6
42.32134,8
43.01798,60
44.04877,103
44.06137,18
44.10982,5
44.12739,6
45.03381,137
45.04487,95
46.02824,328
55.01624,73
58.00651,8
58.06328,162
58.58506,8
62.92856,104
62.94512,13
70.02802,318
72.0794,72
74.02354,1000
77.03715,19
79.32106,31
80.0473,43
87.05617,127
87.07429,13
89.04363,68
92.08342,6
99.00563,49
100.36334,43
102.0908,74
116.03585,37
118.06077,27
132.90469,92

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
42.03272,599
43.01688,852
43.04511,25
44.04854,1000
44.07521,58
46.0278,55
51.02155,116
56.05029,546
58.06383,364
62.01663,416
64.92614,266
65.03783,160
74.02455,813
74.06539,28
77.03811,432
80.47297,32
99.33207,32
117.04503,244
118.25118,42
132.90361,134

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
45.03326,39
55.01793,110
55.05354,275
59.0511,59
64.27257,5
67.05405,37
69.06932,194
79.05719,7
79.19072,6
83.08542,1000
83.13377,5
83.20767,7
83.27424,6
83.32499,8
83.6393,8
85.06262,9
87.04431,50
87.08099,56
93.07081,68
95.08424,23
96.06581,11
102.05698,26
103.05447,27
111.07926,189
111.33472,6
111.37678,9
111.48521,7
114.9828,9
121.06412,58
128.07091,38
129.09009,44
130.04584,5
139.07609,112
143.93292,5
148.77539,9
150.93198,7
157.08636,608
157.15405,9
157.8046,9
158.07057,13
158.09912,8
158.69965,5
160.05217,69
174.07033,8
175.01602,5
175.09591,127

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 40
41.03826,34
43.01782,48
55.01676,19
55.05446,1000
55.08379,15
55.10099,6
55.21084,5
57.03199,9
58.03615,34
59.04748,43
61.02863,37
68.04881,31
69.06971,274
71.03013,29
74.06012,10
77.03819,32
83.0852,570
83.12146,8
83.25205,15
84.73931,5
87.04278,59
87.07988,39
91.05524,7
93.06964,7
94.02652,37
95.08452,16
105.07236,49
107.05946,6
111.08031,37
117.04423,17
121.08631,28
131.04851,10
132.06537,12
133.10202,6
134.06961,17
135.06119,13
145.07739,13
160.0977,32
161.13505,8
175.09543,28

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
39.02238,137
41.0385,520
41.89972,17
45.03249,156
45.05414,8
52.02923,46
53.03782,49
55.01646,91
55.05395,1000
55.08244,22
55.41094,14
63.02239,37
63.26256,10
65.03868,27
67.05337,29
69.06933,174
69.09556,6
69.29789,17
77.03928,204
77.07148,7
79.23401,9
82.41404,12
92.04901,64
93.06958,101
105.07169,90
110.04737,52
117.04566,57
131.05764,113
134.07925,108
145.07589,38

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
60.05637,248
60.20784,16
70.06508,487
70.24132,15
70.30687,13
72.08028,125
72.09686,11
72.12636,6
107.08426,159
115.08493,78
116.07109,480
116.09272,23
116.18651,19
116.26085,11
116.32063,20
119.6681,19
130.09803,257
141.0653,20
141.87707,25
157.11165,32
158.09585,82
158.12374,5
175.07181,42
175.11945,1000

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
43.01834,44
44.04826,104
44.07305,6
60.05495,287
70.06479,1000
70.09579,17
70.12634,22
70.24744,7
70.34353,12
70.41297,12
72.0812,68
72.10571,5
104.06251,26
112.08485,26
128.05952,53
129.07219,52
130.09733,57
130.11253,16
158.08992,48

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
60.05638,153
70.06473,1000
70.09959,13
70.31415,21
164.72799,11

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
70.06503,1000
70.09768,20
70.11923,8
116.07064,208

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
41.03851,9
43.05443,18
68.05161,9
70.06508,1000
70.09625,21
70.11923,5

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
41.038,29
43.05317,57
44.04859,81
68.04841,84
68.1833,7
70.065,1000
70.10953,10
70.18927,16
70.20073,14

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
43.02843,14
44.04892,753
44.0748,26
44.08432,24
72.04453,13
86.07108,71
114.06605,1000

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
43.02827,101
44.04897,1000
44.07429,33
72.04416,19
86.06939,10
114.0661,76

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
42.03291,25
43.02857,229
44.0488,1000
44.07514,30
44.20426,7
44.27853,9
44.632,7
45.02031,36

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.02849,168
44.0488,446
44.08461,5
44.14,6
72.07939,19
72.43371,7
86.09495,26
87.05523,63
90.03928,26
90.05481,1000
90.09091,14
90.10619,15
90.26502,8
103.95775,8
114.06811,23
115.0472,22
117.05505,32
132.07733,920

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
43.02837,120
43.06848,6
44.04901,1000
44.07509,17
44.12671,17
44.66317,7
57.04473,20
58.06574,11
62.9299,8
69.04417,9
86.09539,9
87.05577,25
87.07854,19
90.05498,259
115.05043,28
132.07843,15

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
42.03318,64
43.02822,217
43.11866,7
43.12763,25
44.04892,1000
44.0745,18
44.26244,13
44.49857,13
45.03322,8
62.92999,6
69.0441,27
72.0558,93
72.31472,11

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
56.04937,1000
56.07786,22
61.01067,289
61.0412,9
61.31019,8
74.02215,22
74.06079,12
87.02576,62
94.0372,27
102.05553,107
104.05324,641
104.10522,9
133.03216,396
133.16727,7
133.24641,6
133.58355,9
150.02533,28
150.05986,48

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
44.97952,92
46.02796,41
49.00994,46
53.03891,36
56.03116,29
56.04918,970
56.07398,14
56.14294,8
56.17399,6
61.01049,1000
61.04091,15
61.06019,5
61.12538,8
61.36196,6
74.02289,133
74.12615,7
74.98862,16
79.05539,6
84.04368,17
87.02593,22
93.03159,12
94.03728,22
102.05554,55
133.03042,46

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
42.03306,125
42.05745,6
44.97952,91
45.98583,59
49.01099,39
56.04936,668
56.07786,11
56.09076,13
56.19763,13
56.2315,12
56.26798,13
61.01073,1000
61.0413,22
61.05211,9
61.14984,8
61.1906,7
61.65857,6
70.99297,17
72.00261,33
85.01082,55
105.07104,37

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
43.01778,12
60.0806,154
60.11093,6
85.02845,31
102.09173,30
103.03848,154
162.11288,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
41.03844,51
43.0174,693
43.04256,21
43.05246,22
44.04831,8
45.05666,23
57.03331,228
57.06277,5
58.06492,84
59.07323,75
60.08044,1000
60.11086,38
60.12121,37
61.02806,21
85.02832,943
85.06321,32
85.17831,5
102.09108,559
102.12925,17
103.03866,945
103.07803,31
103.09309,32
162.11264,399

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
41.03778,19
42.03385,15
43.01755,889
43.04267,33
44.04904,174
44.99632,16
45.05718,164
56.04849,11
57.03326,129
58.06501,1000
58.09423,34
59.07299,178
60.08088,246
60.11032,7
61.0281,16
70.06491,14
72.082,6
85.02866,64
102.09162,40

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
43.01778,12
60.0806,154
60.11093,6
85.02845,31
102.09173,30
103.03848,154
162.11288,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
41.03844,51
43.0174,693
43.04256,21
43.05246,22
44.04831,8
45.05666,23
57.03331,228
57.06277,5
58.06492,84
59.07323,75
60.08044,1000
60.11086,38
60.12121,37
61.02806,21
85.02832,943
85.06321,32
85.17831,5
102.09108,559
102.12925,17
103.03866,945
103.07803,31
103.09309,32
162.11264,399

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
41.03778,19
42.03385,15
43.01755,889
43.04267,33
44.04904,174
44.99632,16
45.05718,164
56.04849,11
57.03326,129
58.06501,1000
58.09423,34
59.07299,178
60.08088,246
60.11032,7
61.0281,16
70.06491,14
72.082,6
85.02866,64
102.09162,40

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
79.05403,11
91.05477,14
93.06957,10
103.05468,55
103.12138,7
107.04836,38
117.05454,8
120.08052,1000
120.12174,30
120.14929,6
120.6858,5
131.04681,15
149.05901,12
166.0867,94

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
42.03382,6
77.03855,67
79.05415,28
91.05383,32
93.06965,63
103.05397,253
103.3727,6
104.05562,10
107.04902,19
118.06504,11
120.08058,1000
120.12174,24

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
42.03331,25
51.02264,159
65.03743,32
77.03867,1000
77.07151,31
77.37738,11
78.24141,7
79.05326,95
80.04781,41
91.05323,117
91.19454,8
91.23102,5
93.06958,35
102.04508,12
103.05397,411
103.10441,6
118.06306,40
119.0725,14
120.08032,16

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
46.0277,9
58.06328,19
70.0648,697
70.09725,10
70.11018,9
70.25295,5
73.0763,11
87.09046,17
97.07665,17
98.05855,27
113.07066,673
113.11195,10
113.20483,5
113.95307,6
114.05413,46
115.08595,155
116.07018,104
133.09566,20
141.06311,36
142.05027,27
148.1151,6
159.07609,1000
159.14314,7
159.20466,8
159.30555,5
159.62625,8
160.16707,5
176.07061,14
176.10512,55

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
43.05293,71
59.05979,13
69.03214,6
70.06474,1000
70.09655,9
70.11012,9
70.11903,5
74.02168,9
86.05937,38
96.04286,20
98.05901,13
103.05501,8
107.05753,6
113.07045,225
114.05648,28
116.07139,32
118.0852,11
141.06328,12
161.05365,8
176.09381,10

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
43.05426,125
53.03714,19
59.21155,6
59.4704,6
67.05249,10
68.35236,7
69.03217,22
70.06457,1000
70.09592,13
70.88249,5
91.02859,12
104.05915,21
108.06301,15
117.04578,20
118.06604,6
119.04279,18
119.06171,44
120.06854,17
135.21496,5
158.09492,18
161.09136,16

Name: HOMOCITRULLINE
Precursor_mz: 190.1186174
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
30.85385,7
43.01756,30
56.04913,21
59.05942,6
59.48486,7
72.04534,33
82.02761,18
82.06441,9
83.08438,9
84.08061,297
84.10729,6
85.06282,9
96.04321,15
98.05929,36
100.0755,86
100.11442,25
107.0586,11
108.05254,12
110.05902,18
127.08643,1000
127.12916,11
128.06744,23
130.08485,52
144.11316,74
145.05256,22
147.11214,20
147.718,6
149.08291,9
155.07074,16
155.10532,18
173.09235,924
173.14135,9
173.47056,7
184.0764,9
190.11808,259

Name: HOMOCITRULLINE
Precursor_mz: 190.1186174
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
45.04439,32
47.83613,7
56.04891,119
57.0579,27
59.05944,21
62.06071,22
65.0373,7
67.05343,64
82.02668,12
82.06519,66
82.48991,6
84.04381,48
84.0803,1000
84.11465,13
84.1296,12
84.238,6
88.05572,8
88.07388,15
90.04373,11
92.03927,7
94.06421,30
95.08418,11
98.0601,105
98.92726,6
100.07581,273
106.82396,6
108.0554,31
108.50427,5
110.05942,60
127.08693,540
127.12915,8
127.25468,6
127.32993,5
128.06808,76
128.44503,5
130.08554,34
132.05823,32
146.05906,9
146.08679,12
148.08632,14
173.0876,58
173.33861,7
190.09704,74
190.12138,35

Name: HOMOCITRULLINE
Precursor_mz: 190.1186174
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
41.03768,63
42.03315,133
43.01646,59
43.02966,26
44.04827,110
53.03913,17
55.01659,82
55.05264,27
56.04929,1000
56.07784,14
56.16385,5
56.29105,5
57.06952,54
58.06513,38
65.03748,18
67.04194,70
67.05424,86
70.6905,24
74.02183,39
77.0384,55
80.04688,39
81.04491,52
82.06422,24
84.04264,48
84.08035,574
84.11676,5
84.26989,5
87.65246,6
91.02595,11
99.4673,6
101.03646,21
131.50323,14
132.08964,11
132.9176,7
172.1961,11

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 52
39.49939,33
40.21013,9
45.04366,90
68.29805,20
72.8983,30
100.11043,46
103.69427,9
106.38654,9
109.09945,44
110.07188,451
112.08424,164
119.52063,15
123.05269,274
138.06592,122
139.07681,138
139.11111,233
141.07102,166
144.07929,19
145.93022,23
152.07885,103
152.336,44
154.64642,12
156.07502,739
156.10241,297
156.15505,17
156.47219,87
156.90728,106
164.07968,125
167.09179,79
167.11204,87
177.12364,118
178.63437,43
180.63245,24
181.09035,164
181.10426,87
192.07705,157
192.12411,12
196.58177,49
198.08602,143
198.11072,19
209.10489,98
209.17042,319
209.1875,153
209.23863,17
210.08711,1000
210.15174,124
210.16298,66
210.30857,43
210.33881,12
210.97931,24
227.08921,216
227.11481,618

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
43.01669,81
43.23518,38
49.89378,12
56.04911,173
56.0902,6
83.08494,104
84.9604,67
95.06138,43
96.08152,121
101.03937,54
107.0854,151
107.10954,11
107.12638,5
110.07094,1000
110.11265,8
114.09166,85
120.59819,47
122.07037,76
140.06606,36
156.07677,117
167.12112,36
180.45496,18
185.09627,131
200.11512,57
209.06094,102
209.36731,13
227.10949,12

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
55.0174,403
55.05487,382
57.93511,392
70.06772,834
70.08426,81
70.11336,21
82.09914,55
83.06857,1000
83.12557,25
93.37832,304
95.06143,34
100.56902,21
114.09536,445
158.08455,201
167.07354,346
216.00048,51

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
44.04913,1000
44.07496,20
44.21712,5
72.0795,6
90.05513,128

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
43.04263,29
44.04891,1000
44.074,11
44.09159,6
44.11467,6
44.18162,5
73.06423,15

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
42.0327,102
42.38394,7
43.04114,149
43.05485,7
44.04894,1000
44.07408,15
44.08467,6
44.26712,15
45.03115,39
46.70209,27

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
45.03311,111
62.9345,10
69.0439,21
70.0646,1000
70.09579,14
70.50361,5
72.07954,47
74.02135,8
86.09655,28
97.51233,6
105.06879,28
115.08545,95
115.57992,5
116.07028,387
116.80104,7
127.87803,8
133.04982,9
133.099,16

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
44.04978,5
45.03355,71
53.03919,17
54.03237,9
70.06476,1000
70.0958,13
72.08105,26
74.02297,16
79.05477,11
88.04003,5
88.07617,9
105.06861,9
116.07093,12
132.90164,15

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
43.05485,89
44.04992,28
45.03359,72
48.31099,9
51.02184,106
53.03776,137
53.06694,6
68.04867,44
70.06506,1000
70.11081,9
70.14899,23
70.16376,20
70.81322,9
75.54784,11
87.25452,7
118.05489,30

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
41.03819,20
56.04905,29
84.04423,1000
84.07869,24
88.03794,14
130.04974,247

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
41.03797,155
43.01293,27
56.04924,166
84.04422,1000
84.07892,11
84.21874,6
84.3309,10
84.34611,5
85.81751,8

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
39.02235,45
41.03757,178
41.06046,7
41.5676,24
55.01653,274
55.04418,11
56.0493,1000
56.07777,9
75.37574,60
84.04487,725
84.45171,38

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
42.03306,79
43.01632,12
45.03301,9
60.04396,1000
60.07326,13
60.9189,7
70.02754,57
78.04188,15
79.05478,8
88.03925,49
88.07598,14
106.05041,51

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
42.03297,391
42.05952,8
42.8474,8
42.86787,6
43.0165,77
45.03319,13
60.04399,1000
60.07365,19
70.02876,23
88.04097,11
91.03999,39

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
41.02488,287
42.03293,617
42.06065,13
43.01637,207
45.82926,14
60.04387,1000

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
43.0172,376
43.04327,13
55.05325,106
56.31752,17
57.03168,26
67.10865,14
69.06755,75
71.04748,17
71.06112,44
77.03827,78
77.09005,15
79.0539,506
79.08816,17
81.06824,94
83.0493,243
83.08438,6
93.06899,31
95.04885,76
96.06716,40
97.06345,160
107.04851,878
107.08668,13
107.25569,12
107.29524,21
107.37821,8
107.5005,14
110.0588,61
111.04168,15
111.08226,85
117.98708,7
120.85776,14
125.05982,1000
125.11816,6
125.3446,9
125.94108,8
135.08989,16
136.10551,27
153.05344,18

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
43.01724,347
46.03928,50
46.96931,57
55.01709,81
55.05358,100
55.13471,11
58.0657,37
59.25723,16
64.30622,5
64.99896,39
65.03775,164
67.16701,7
70.06958,5
71.0592,32
77.03862,1000
77.07175,13
77.68606,5
79.05288,347
79.07771,6
79.63688,14
79.72684,9
82.06467,35
83.04954,50
83.36404,9
91.05616,24
93.45522,22
95.05815,87
96.06956,44
97.07557,99
97.62548,13
107.05062,124
107.08303,51
107.29401,14
107.45727,32
108.05604,48
110.08557,48
124.06244,27
125.01083,11
125.06037,164
135.03737,26
135.1141,19
136.05247,17
137.98074,12

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
35.69735,20
39.02216,76
40.02537,220
43.01742,598
43.16376,44
43.21914,27
48.98349,56
51.02199,1000
51.04902,22
51.26773,6
53.03847,104
53.07769,6
53.19118,38
55.01716,99
55.03671,6
55.05313,166
65.03773,22
67.05173,103
68.05458,61
70.06388,92
70.0726,43
77.03865,976
77.07024,16
77.08699,9
77.33174,38
78.04194,198
81.04477,107
82.06486,180
83.04681,35
95.05787,125
97.07385,271
97.11113,7
109.07689,59
109.81642,22
137.10487,88

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
34.90239,8
41.03829,23
45.03313,120
55.05425,211
55.13,7
56.04938,79
56.06472,6
56.11935,5
57.07005,43
60.93592,6
74.02321,101
76.95568,11
77.96447,75
81.04459,27
82.06511,1000
82.10079,17
82.43021,14
82.76513,10
83.10011,6
84.08121,68
84.13906,6
84.18046,11
84.33361,5
89.05754,28
89.06964,6
99.09127,118
100.0754,397
100.38763,11
100.54929,7
101.05934,22
102.09051,21
102.24222,8
105.03348,30
107.084,25
120.24717,13
127.08665,35
128.07043,780
128.24816,5
128.25997,7
132.07802,19
137.1084,11
145.09637,166
145.95378,23
146.07963,38
146.09748,18
163.10919,275

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 64
45.03298,139
45.04677,11
46.02735,58
55.05404,945
55.08272,16
55.35292,13
55.41192,12
56.04903,977
56.07771,16
56.16361,13
56.24958,29
56.27043,25
56.28553,17
56.87176,31
57.03288,91
57.07003,172
60.93779,71
61.92654,7
69.04363,28
69.06948,47
72.04383,41
74.02291,207
77.965,46
79.0535,60
81.03438,53
81.04509,111
82.06512,1000
82.13672,6
82.15634,7
82.33885,13
83.0477,104
83.08436,80
84.08134,303
84.20336,10
84.54753,9
91.05185,6
95.0571,37
96.05568,21
96.20222,7
97.02769,91
100.07713,223
100.10938,11
100.95613,131
102.09469,6
102.35687,34
105.04419,65
107.08675,146
107.22676,20
108.05315,50
110.24487,8
110.62832,15
117.04277,58
117.05695,75
120.0429,68
120.07975,25
121.10195,51
123.08336,18
127.22316,6
128.06974,98
137.82544,6
145.09449,61
145.11532,7
147.09758,32
163.09957,175

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
41.03835,56
44.05061,142
45.03307,154
45.25494,12
53.01257,99
55.03942,26
55.05374,623
55.07701,18
55.08811,8
56.0494,1000
56.07771,22
56.11674,8
56.13242,22
56.2131,39
56.26195,10
57.03937,22
57.05705,28
57.31525,15
59.93036,209
60.93794,373
66.04526,18
67.02819,133
67.04022,131
67.07142,14
68.04657,83
76.95347,39
77.03496,33
80.04888,274
81.0521,30
82.06464,56
83.05814,86
87.93888,53
89.03714,15
90.0447,126
91.32905,25
92.2126,11
93.05622,82
96.06607,99
101.03794,44
128.55923,15
133.31309,15
153.582,25

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
35.242,11
45.03419,90
45.05123,7
45.25306,41
77.28637,9
80.9885,97
84.04467,210
84.07907,14
85.11415,10
91.05252,185
103.04069,33
111.08947,10
119.04933,329
119.30801,46
120.08793,118
123.04474,61
124.08488,79
136.07527,1000
136.12171,15
136.57209,23
140.09225,167
147.0467,123
147.08542,10
147.69289,30
147.97556,7
150.65948,13
152.08056,111
164.08368,17
165.05437,541
165.09862,13
165.37112,15
165.5454,7
175.66174,70
182.08357,354

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
49.38918,48
55.05383,293
60.88922,85
83.0603,240
83.08519,201
91.05399,666
91.5965,13
91.97757,10
95.06125,519
95.08098,36
99.77946,25
99.79438,12
100.11311,93
107.04703,89
108.04286,75
108.95729,13
109.07339,77
119.04909,520
120.0107,54
122.26765,55
123.04382,266
123.75974,7
136.07565,1000
136.09952,53
136.11765,10
136.63339,131
138.07462,94
140.10412,42
146.05933,45
147.04341,283
172.32867,32
182.0355,153
182.07844,62

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
38.28794,13
38.96388,18
40.96934,14
54.0463,132
54.94665,108
56.71413,31
58.06517,36
62.60612,10
65.03824,676
65.08312,6
65.35253,42
66.04545,162
66.42149,23
67.24806,14
77.03831,532
77.08543,13
80.0502,180
80.08172,11
82.06415,42
83.05073,41
91.03604,60
91.05402,1000
91.09203,9
91.19129,53
94.6275,19
95.04719,60
107.0478,721
119.0481,62
122.06049,136
122.09089,8
122.10629,35
123.14172,23
136.075,140
140.92693,5

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
42.03298,142
43.05412,57
70.02822,19
73.29798,12
75.85603,6
79.60864,21
79.61533,8
81.06931,18
82.24642,15
85.10049,43
88.03945,1000
88.07564,14
88.41182,10
88.49028,10
99.95934,21
100.96725,79
108.04482,22
121.9524,9
144.95662,87
151.03741,85
157.13329,26
168.04811,22
169.05924,28
186.00543,61

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
41.03587,22
42.03304,1000
42.06843,20
46.06452,86
57.06819,91
59.93925,259
67.05471,243
70.02769,283
72.07823,110
81.06774,213
87.04598,98
88.03945,947
88.08868,28
88.11804,7
88.33253,40
88.34391,20
88.50335,21
93.1793,17
100.96761,336
103.97272,219
104.00185,16
104.03744,6
107.85714,87
109.01178,63
111.98087,10
114.05015,126
132.60914,24
133.10126,66
171.0766,147

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
34.56232,22
40.96719,76
41.03636,190
42.03263,509
57.0687,707
57.08618,81
57.93266,611
58.06516,574
58.93267,300
59.93961,1000
59.95711,62
64.11934,44
65.94198,22
66.69053,84
69.0079,215
70.02981,56
75.93622,252
77.03573,312
78.03429,255
78.05528,26
80.97314,750
92.04882,239
102.04476,590
115.05397,234
115.08344,16
128.0594,283
134.65772,50

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
45.04326,28
74.02357,18
74.09653,20
85.06318,31
114.09104,17
118.06517,72
119.08476,19
123.0794,11
128.04369,6
131.05871,36
132.06577,7
132.07999,24
132.10136,14
133.09962,12
143.06832,8
144.04233,11
144.08066,167
144.75598,8
145.09542,5
146.05937,452
147.94615,7
159.09061,59
169.08512,10
170.05779,18
188.07024,1000
188.1205,10
188.66922,20
204.19595,5
205.097,99

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
55.01912,41
74.02436,11
91.05435,70
115.05393,18
116.04937,22
117.07042,84
118.06496,531
118.37606,9
118.70899,8
120.05789,18
122.0723,18
130.06464,75
131.06052,115
131.28425,11
131.53531,9
132.08131,32
133.06697,15
142.06642,26
142.63942,7
143.07314,48
143.30471,7
143.71663,6
144.08071,201
144.11324,10
146.06018,1000
146.126,10
146.18907,6
146.29413,5
146.35297,7
147.10194,15
147.11639,10
147.64212,8
159.08921,75
160.07493,44
163.12214,11
169.07767,7
170.06179,175
170.33188,8
188.07086,168

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 61
46.71348,27
51.02164,96
54.03343,53
54.04609,6
55.05326,53
65.03653,154
77.03823,519
80.04927,57
90.04668,488
91.054,1000
91.09365,12
91.10191,7
91.13142,6
91.27763,12
91.39456,7
92.79754,11
93.04542,9
93.05683,22
95.05803,59
101.0399,24
103.05352,168
103.08293,6
104.04965,29
104.52764,12
105.0686,62
115.05357,958
115.11041,7
116.04926,245
116.09236,19
116.1073,8
116.23334,8
116.36979,17
116.77102,18
117.05858,821
117.11069,6
117.28975,25
117.45163,9
117.51565,27
118.06465,736
118.10779,7
119.21427,13
127.05546,181
127.1645,5
130.06629,352
130.15597,11
131.06054,635
131.10515,8
131.12107,8
132.0901,27
141.05497,60
142.06454,319
142.09989,8
143.07232,538
143.11843,8
143.24226,9
143.62917,19
147.0645,80
157.07695,24
162.09873,104
187.1044,49
190.07932,26

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
43.0164,6
57.03322,9
60.08018,219
60.12102,6
85.0278,1000
144.10205,31
145.04913,140
204.12309,941

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
43.01666,15
57.03258,24
59.07243,5
60.0803,73
85.02811,1000
144.10177,26
145.04935,12
204.12278,15

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.03811,8
42.0332,6
43.01684,146
44.04779,10
44.99621,10
45.05599,8
57.03275,169
57.06076,5
58.06423,69
59.07236,18
60.08013,100
61.02734,7
84.07979,70
85.02768,1000
85.06265,39

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
58.06504,54
59.07279,132
118.08647,1000

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
58.06497,1000
59.07272,939
118.08604,359

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
42.03328,21
43.04148,31
56.04942,11
58.06501,1000
59.0725,10

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
65.0386,31
67.05189,6
77.03824,144
92.04942,12
93.05637,38
94.06475,224
120.04322,57
120.08008,9
121.02589,8
138.05497,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
39.02241,22
43.01599,7
51.0218,44
63.02243,18
65.03819,620
65.08146,5
65.15578,9
65.66736,5
66.04646,11
67.05463,77
75.02195,67
77.03824,1000
77.07152,14
77.09288,7
77.29438,5
77.78087,7
83.06107,19
92.05026,109
93.03251,104
93.05663,185
93.4278,7
94.06432,400
94.10074,6
94.40922,5
94.52931,7
103.01597,12
110.09563,18
120.04386,76
120.08005,67
120.25475,8
121.02769,211
123.06763,21
138.05523,227

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
39.0224,321
51.02241,498
51.27748,8
53.47017,6
65.0386,1000
65.06901,20
65.08294,15
65.80813,7
66.04575,69
67.04086,39
74.01492,70
75.02242,289
75.17674,7
76.02855,35
77.03868,552
78.03237,27
81.05421,42
92.04994,63
92.39285,7
92.99503,13
93.05651,348
93.10899,6
94.06358,13
120.04192,29
122.0594,13

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
65.0386,31
67.05189,6
77.03824,144
92.04942,12
93.05637,38
94.06475,224
120.04322,57
120.08008,9
121.02589,8
138.05497,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
39.02241,22
43.01599,7
51.0218,44
63.02243,18
65.03819,620
65.08146,5
65.15578,9
65.66736,5
66.04646,11
67.05463,77
75.02195,67
77.03824,1000
77.07152,14
77.09288,7
77.29438,5
77.78087,7
83.06107,19
92.05026,109
93.03251,104
93.05663,185
93.4278,7
94.06432,400
94.10074,6
94.40922,5
94.52931,7
103.01597,12
110.09563,18
120.04386,76
120.08005,67
120.25475,8
121.02769,211
123.06763,21
138.05523,227

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
39.0224,321
51.02241,498
51.27748,8
53.47017,6
65.0386,1000
65.06901,20
65.08294,15
65.80813,7
66.04575,69
67.04086,39
74.01492,70
75.02242,289
75.17674,7
76.02855,35
77.03868,552
78.03237,27
81.05421,42
92.04994,63
92.39285,7
92.99503,13
93.05651,348
93.10899,6
94.06358,13
120.04192,29
122.0594,13

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 182.1175526
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
77.03837,29
81.02984,7
91.05339,7
93.06908,43
114.07401,27
121.06457,1000
121.10583,19
121.39273,7
121.45038,5
124.05646,9
164.03396,13
182.11778,207

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 182.1175526
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
55.05333,11
58.06308,18
77.03753,40
79.05256,16
91.05369,123
93.06914,160
96.07924,8
100.11096,11
103.05418,127
121.00665,6
121.06434,1000
121.10552,14
121.24724,7
121.57651,5
182.11598,13

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 182.1175526
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
39.0207,24
56.04904,28
58.06439,41
65.03802,76
66.71592,6
77.03801,1000
77.07125,15
77.15674,9
77.19537,18
77.41632,7
91.05338,380
91.0896,6
91.214,10
93.03169,15
93.06941,63
94.03988,25
95.0483,19
102.04476,25
103.05227,346
103.15008,6
103.54877,5
103.71146,11
121.06288,59
138.1068,5

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
55.01729,11
117.05716,8
118.06536,6
130.06506,69
143.07287,7
144.08046,57
158.09606,41
168.08082,64
186.09152,1000
204.10219,247

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
41.03779,8
43.01697,25
45.0329,13
55.0173,205
55.05465,7
69.03279,29
73.02813,20
77.03818,8
87.04346,13
90.04679,6
91.05413,7
93.0562,6
103.05453,9
115.05418,14
117.05798,144
118.06489,47
122.0958,22
127.05363,12
130.06514,940
131.07263,24
132.08055,25
141.06888,11
143.07273,85
144.0806,582
147.10394,8
156.07956,9
157.08785,10
158.09625,296
167.07268,63
168.08087,434
186.09152,1000
204.10155,15

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
41.03797,20
43.01671,22
45.03301,38
51.02268,7
55.01716,216
55.05344,9
65.03878,7
66.0339,5
77.03846,154
89.03832,41
90.046,84
91.05401,112
93.0565,11
101.03697,7
102.04569,16
103.05387,141
104.04975,5
115.05417,114
116.04877,17
116.06163,24
117.05825,378
118.06459,29
119.0722,12
127.05404,57
128.04958,56
129.05666,7
129.06949,11
130.06519,1000
131.07209,13
132.0801,14
141.06974,7
142.06513,25
143.07287,188
144.08061,151
146.09665,15
147.10498,18
156.08098,14
158.09645,7
160.11233,6
166.06512,12
167.07316,84
168.0808,21

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
120.04265,18
175.13115,11
176.05653,6
279.57623,7
295.09435,1000
295.1573,17
295.20181,6
305.096,9
425.30905,6
442.14612,21

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
59.04825,8
92.04909,7
120.0443,33
131.0695,6
176.05557,32
267.0927,8
295.09411,1000
295.157,16
295.20435,5
331.07781,7

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
59.04857,12
59.05917,13
81.04446,20
106.03884,151
108.05412,49
117.06207,14
120.04437,883
120.08682,11
120.35851,6
132.04401,21
134.04387,26
143.08426,9
148.06158,58
149.0468,19
166.08645,6
176.05693,1000
176.10629,12
176.126,7
176.54079,5
182.06877,13
187.11115,5
250.07499,13
252.08153,11
294.80728,5
295.09436,480
295.15475,8
295.3861,5

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
44.04887,1000
44.07329,17
44.15754,9
44.34125,10
45.03342,23
84.96048,43
96.9969,11
108.01125,737
108.04612,20
108.06371,9
108.12131,19
108.15718,12
108.34517,27
108.99682,41
126.02192,984

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
30.03352,66
44.04922,1000
44.07516,17
44.23371,12
44.48004,10
44.63095,11
64.96911,77
78.98515,180
79.00301,15
108.00951,163
126.02069,235

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
42.03783,59
44.04944,864
44.19794,17
63.96146,336
64.96878,1000
65.01881,19
70.06416,130
78.62617,71

Name: SPERMINE
Precursor_mz: 203.22355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
44.05006,19
58.06455,34
73.08292,24
84.08004,140
84.33059,6
85.64718,8
86.09603,29
92.06937,12
99.04176,24
102.09045,23
112.11236,497
112.14073,9
129.13956,1000
129.1797,15
129.46437,9
130.23896,8
132.10467,18
159.10844,38
186.22776,6
203.05092,38
203.10502,10
203.12059,40
203.14339,159
203.18447,85
203.22519,206

Name: SPERMINE
Precursor_mz: 203.22355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
58.06507,345
58.0811,11
58.10419,6
58.35925,13
72.08032,155
84.08049,526
84.1233,14
84.39123,6
110.07364,16
112.11173,1000
116.04799,48
129.13958,295
133.09006,17
136.08926,35
154.08496,46
158.11946,41
162.39081,19
163.10923,81
203.17938,66

Name: SPERMINE
Precursor_mz: 203.22355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
38.90584,15
42.03291,82
55.05323,91
56.11951,7
58.06497,20
70.06463,43
72.08116,84
73.12438,17
82.06459,103
83.9418,6
84.08059,1000
84.11583,18
84.12968,13
84.22853,23
84.43452,12
85.08381,49
98.05882,29
103.09524,27
112.11159,147
120.05489,97
128.0649,31
160.07382,20

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
99.04324,6
243.08743,46
377.14519,1000

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
43.01774,23
43.05399,9
45.03353,13
53.03806,14
55.01622,5
57.03255,35
59.04942,7
61.02834,10
69.03294,89
71.01253,16
71.04954,14
75.04441,19
81.03364,30
99.0441,49
117.05447,8
172.08558,26
198.06614,9
200.08048,17
226.05815,9
243.0871,1000
243.14624,37
257.10193,7
316.12676,8
334.14023,8
341.1219,10
359.13379,72
377.14542,849

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 65
41.03847,29
43.01683,212
43.05323,59
43.0662,6
45.03326,151
53.03784,50
55.01682,19
57.03302,305
59.04936,37
61.02837,173
69.03363,226
71.01229,50
71.04984,107
73.02814,45
75.0453,28
77.03678,15
81.0329,60
87.0429,22
93.06905,7
99.04232,32
103.05279,23
117.05597,9
130.06512,19
132.06862,6
145.07504,20
157.06266,43
157.07361,37
159.09203,16
170.06974,28
171.07637,7
171.09226,9
172.08707,1000
172.13655,34
172.16924,9
173.08646,12
173.10759,6
183.0873,8
186.10049,11
187.08643,14
187.12093,9
196.08496,10
197.09452,9
198.06579,886
198.11861,29
198.15562,6
198.5298,7
198.5829,8
199.10345,10
199.12282,10
200.08202,140
201.08927,7
209.1084,8
214.09151,15
223.11073,15
224.09026,7
226.061,31
226.13328,7
228.11602,6
243.08778,492
243.17061,8
243.5181,6
244.10457,7
257.10128,5
288.13569,16
334.13741,7

Name: LITHOCHOLIC ACID
Precursor_mz: 394.3315681
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C24H40O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
100.52476,8
174.38146,11
190.17954,43
191.13626,47
200.14381,34
205.20491,54
213.2816,25
231.21731,70
237.20066,89
245.24153,194
246.0598,57
247.09498,128
263.0936,292
273.0803,91
282.67562,16
295.68667,11
301.06852,88
305.19072,19
323.28644,57
332.4599,11
341.83888,44
351.31612,131
358.30562,152
359.30768,269
376.12403,1000
376.45413,19
377.12914,280
377.18264,9
377.34981,27
378.1502,108
394.1351,457
394.22999,76
394.28962,180
394.30656,91

Name: LITHOCHOLIC ACID
Precursor_mz: 394.3315681
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C24H40O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 58
44.81335,10
73.28821,6
107.0914,12
120.04835,104
120.07084,8
129.09788,71
132.04837,49
132.22516,25
132.33616,28
162.08818,10
162.1103,13
174.10166,17
177.28892,40
186.16039,59
191.15301,71
193.05611,256
195.14655,211
195.17549,17
209.78936,17
223.09487,38
223.11037,25
223.99887,27
237.19461,35
245.07724,26
245.2042,83
247.16469,18
249.08245,197
263.21266,61
264.09366,165
267.85468,12
273.08064,97
277.96332,31
283.40053,5
284.25504,57
312.30381,129
333.74098,26
333.77272,7
334.66209,17
335.12598,56
341.70076,11
343.068,110
345.22013,14
348.13589,35
359.31359,63
362.16424,5
376.12521,1000
376.20554,18
376.23709,19
376.89249,21
377.12442,136
377.18937,10
377.89325,8
377.99964,11
382.7085,5
394.13253,46
394.23141,63
394.2964,33
394.32728,88

Name: LITHOCHOLIC ACID
Precursor_mz: 394.3315681
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C24H40O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 67
43.05703,248
55.0557,171
55.06694,46
67.45369,47
69.07255,332
71.09165,98
85.06673,219
91.05747,332
99.68688,58
101.06567,163
107.0887,569
107.24968,150
109.10371,98
117.07392,156
119.78121,167
120.05073,162
123.08736,629
123.11002,74
125.10331,202
133.1081,94
135.12173,270
139.12809,91
147.12151,27
149.3129,118
170.12096,27
173.10501,226
173.26821,47
173.36629,30
179.16438,361
179.19564,27
190.16906,239
197.0441,168
203.07111,225
217.08928,131
218.09223,476
218.12985,38
224.11708,599
224.14452,81
224.17383,35
230.16763,417
236.37651,47
245.0789,203
247.10019,132
250.07516,152
250.823,40
256.09653,385
268.05924,408
269.02756,84
273.07819,369
290.58809,17
292.11243,230
316.62335,37
326.82765,80
329.09305,190
331.12437,146
332.13209,294
334.11524,379
347.12816,629
348.12695,1000
348.18994,30
349.10516,46
351.20503,64
359.12222,125
360.13026,42
376.1257,760
389.84737,90
392.16874,17

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
45.03778,12
60.05698,14
73.03428,7
99.04958,21
101.06665,5
117.09409,27
155.11317,9
161.12781,9
167.11128,11
181.12544,8
194.15862,15
205.12763,7
213.17227,9
214.03557,6
233.17799,7
235.15649,8
241.19959,6
245.15894,18
254.17605,6
275.18964,6
299.20833,7
309.26484,15
319.24452,10
337.25768,25
346.28336,10
355.26957,1000
355.36525,6
355.64937,8
355.69055,5
355.71666,8
355.91241,6
356.27778,8
358.98743,6
373.27956,782
373.35345,10
376.10743,7
391.2894,124
408.31341,13
409.17246,13
409.28775,12
426.32823,129

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 66
59.05416,7
71.09183,17
81.07527,27
99.05051,14
101.06368,10
107.09324,21
119.09097,6
127.07802,5
131.08799,6
133.10488,19
145.10972,6
147.12496,7
149.13811,13
153.09597,12
153.12911,6
157.1082,10
159.12073,8
167.10944,10
169.06234,5
173.09481,9
175.15288,7
179.15276,5
181.12747,7
181.16732,9
187.15588,5
189.17214,9
197.14016,6
199.15646,29
205.12711,6
207.14329,41
213.17173,26
225.17264,7
227.14964,13
227.18543,7
231.14497,5
231.18194,7
233.16274,5
239.18471,7
241.16768,10
241.20417,17
247.17529,28
255.17914,14
259.17494,14
261.18814,6
263.08939,13
263.20926,8
264.08915,6
265.19461,8
275.20846,6
277.22374,10
285.1873,6
291.15961,5
313.21904,10
319.24949,37
337.15206,9
337.26011,88
353.34077,7
355.26963,1000
355.33843,18
355.38785,7
355.45325,6
355.60714,6
355.79442,7
373.28121,97
391.29008,8
426.31815,12

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 164
43.91191,16
55.05853,108
57.07273,86
59.05363,114
59.08362,13
69.07425,236
69.10467,11
69.35461,12
71.05335,119
71.09133,41
79.05795,164
79.07646,8
81.07577,290
81.09442,21
81.15112,14
82.31463,15
83.05578,80
83.09213,123
85.06979,234
85.10421,13
91.06151,156
93.07602,335
93.25971,69
95.05361,212
95.07366,17
95.09114,948
95.12788,13
99.04949,139
101.06534,75
101.36439,20
105.07561,364
105.11368,8
107.09165,1000
107.12893,21
107.1469,10
107.57173,33
109.10706,319
109.12698,28
111.05056,15
111.08498,46
113.06705,50
117.0744,52
117.3481,12
119.09317,283
121.10667,575
121.13947,16
123.08453,115
127.08125,178
127.10225,20
129.07624,166
131.09111,333
132.09702,183
132.70869,30
133.10849,336
133.82241,38
135.12242,442
138.83983,35
143.09147,254
143.28507,27
145.10726,873
145.15575,18
145.18089,36
145.29813,45
145.48116,9
147.0877,185
147.12453,309
149.14035,442
153.09726,83
153.46909,36
155.09182,124
155.12203,84
156.10071,86
156.14882,9
157.11049,401
157.15652,11
157.17957,6
157.31464,44
159.12256,461
159.16355,11
160.54302,27
161.10393,210
161.13827,110
161.44242,6
163.11874,206
167.11388,249
167.15887,9
169.10774,460
169.51433,34
171.12134,258
171.39244,43
173.13977,193
174.42645,58
175.11764,59
175.54322,22
185.13734,229
185.29577,61
185.47197,17
187.15105,45
189.17199,84
189.91193,18
193.10688,169
193.12517,152
195.12251,136
195.14116,116
195.4503,23
196.12938,120
197.1396,84
199.12159,60
199.15648,808
199.2087,16
199.49124,8
201.17175,195
207.11912,94
209.13852,118
211.1533,133
211.2033,30
212.12347,88
212.16427,61
213.16999,636
213.22803,29
215.13465,27
216.18616,8
221.1617,81
223.15915,22
225.17823,73
227.15286,44
227.18436,307
229.16951,14
233.15797,120
233.87905,12
235.17758,61
237.16968,351
237.20134,33
239.18841,174
241.20287,96
243.17881,51
245.15837,44
246.16947,104
253.14062,37
253.19639,181
254.20886,200
255.18457,31
259.17994,19
261.19231,124
263.16713,75
277.20452,21
285.43534,21
295.20892,196
298.20054,65
301.22633,22
309.25811,165
313.21972,124
314.05858,14
319.25778,32
326.23963,52
337.27327,98
337.30905,12
355.23748,71
355.26902,690
355.36737,5
355.65052,18
356.22049,23
356.32543,56
356.4766,41

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
30.03305,12
85.06313,11
114.0552,5
145.10415,6
156.06474,14
158.08051,14
209.13469,22
211.14543,7
215.18305,8
223.14713,5
224.12878,9
227.1449,10
302.17026,7
304.19436,11
319.23999,26
337.25244,161
337.38691,5
412.28549,1000
412.36096,32
412.79093,6
413.28691,12
430.24634,6
430.29739,863
430.37192,33
430.40502,19
430.48924,6
430.79352,6
431.22823,6
448.30798,358
466.31843,228

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 78
48.04336,13
76.03887,73
85.06319,23
91.05226,8
95.08764,7
107.08297,8
113.09477,14
114.05378,8
121.10245,15
123.11475,30
131.0852,5
135.11593,6
137.09423,12
147.11867,10
158.08135,38
159.11814,18
161.13164,6
171.1176,15
172.09578,16
173.12824,8
175.11437,11
175.14682,10
183.1169,26
185.13312,21
187.14912,8
198.11286,7
199.15117,5
200.12663,17
209.13298,42
209.15176,14
210.11389,18
211.14513,20
213.16611,29
215.17918,28
224.12866,8
225.16306,16
227.14378,80
227.18089,16
229.16106,16
231.177,11
237.1577,8
238.14579,13
241.15733,8
241.19393,34
243.17419,5
245.19067,5
245.23268,9
249.1639,9
250.14359,8
253.19756,11
255.1737,12
265.19611,11
266.17766,9
267.17418,7
279.20601,10
281.22425,5
290.17554,9
293.22779,16
295.20206,16
295.23962,10
304.19158,22
309.21505,6
309.25801,12
318.20483,6
319.24323,112
330.2014,10
337.25379,487
337.62051,5
337.75167,6
355.26106,20
370.2406,5
394.27438,22
412.28549,1000
412.38935,25
412.74888,6
430.29769,115
430.49203,5
448.30201,31

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 198
55.05342,517
55.06749,35
67.05515,177
68.0575,54
69.03255,35
69.06929,139
69.09042,12
76.03951,1000
76.08638,15
76.2198,10
76.53259,9
76.56907,18
79.05534,68
81.07001,238
83.04797,194
83.08397,53
85.06468,213
85.29044,7
86.0593,65
91.05262,115
93.06971,142
93.08895,7
93.81455,11
95.08544,230
95.10469,8
99.10762,24
105.07005,230
107.0858,594
107.31311,11
107.87184,8
107.8862,15
109.10147,373
109.74021,9
111.07849,53
112.03992,16
115.05384,25
117.0686,121
119.08457,568
119.44456,24
121.10178,145
123.0767,34
123.1161,117
129.07124,83
129.32478,25
131.08531,324
131.12899,9
133.10037,164
133.1421,6
135.0816,30
135.11679,199
142.07254,37
143.08515,231
145.10078,387
147.11665,282
149.09454,181
149.1325,253
151.11221,36
152.10558,287
152.13384,16
152.17292,6
155.08489,102
155.11822,6
155.24348,10
155.26399,16
155.46538,16
156.09245,89
156.12897,7
157.10049,470
157.15097,15
157.70459,8
158.08076,405
158.11948,10
158.5261,14
159.1172,744
159.16571,6
159.34105,14
159.46842,8
160.13069,13
161.1317,147
163.11323,38
163.14851,80
163.47286,9
163.55299,16
164.05543,15
166.12272,80
166.15386,10
168.09031,53
169.10235,147
169.49812,32
171.11872,103
172.17804,11
173.09331,42
173.13192,76
173.55436,13
175.11187,74
175.1496,159
177.12734,157
181.0015,11
183.11652,256
183.16772,5
184.12396,6
185.09616,230
185.13029,320
185.1813,6
185.19153,6
185.91021,14
186.13803,47
187.11362,118
187.14781,89
195.11534,95
196.12523,82
196.74752,8
197.13237,191
197.17672,7
199.14875,523
199.20647,9
201.13031,64
201.16577,193
201.22747,6
203.13991,13
207.11155,33
209.13249,801
209.18646,19
209.64405,21
210.141,28
211.14765,315
211.18935,12
212.12952,27
213.16436,211
215.1432,53
215.17932,76
215.58012,17
215.74522,11
223.15196,116
223.20941,11
225.1649,66
227.14119,486
227.1813,201
227.24554,12
227.59673,16
228.1265,14
229.16071,337
229.24049,6
229.28269,33
231.16556,8
237.12067,44
237.16301,313
239.1735,9
239.42614,18
241.19698,177
241.23639,15
241.87338,25
243.17206,84
243.98835,26
244.82757,23
245.20014,9
249.16357,42
251.18082,285
252.18373,77
253.18992,13
254.20186,98
255.15031,33
257.15808,15
263.17659,23
264.18058,34
265.19404,74
265.87237,18
267.18031,111
268.17183,47
277.19611,60
278.16872,44
279.20404,16
279.4728,27
281.70576,5
282.19,14
285.18065,9
291.20981,24
293.22399,161
294.46778,14
295.20392,114
295.24407,260
295.29736,9
296.24705,49
304.22178,27
304.24303,6
309.26273,61
309.28768,17
317.22779,34
318.20954,23
319.24483,272
319.91952,12
337.25379,339
337.37973,16
337.93524,13
338.39531,5
342.20574,22
398.00194,14
412.28272,82

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
81.07631,12
93.07547,12
126.02726,50
149.13943,10
288.13603,20
290.1478,20
323.27842,31
330.18021,11
341.2953,72
370.20508,8
466.30427,1000
466.38783,19
466.77947,11
467.49282,6

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 52
67.06067,33
73.03541,23
83.05609,15
121.10714,19
126.02984,187
126.75236,12
131.09003,38
135.12273,12
147.12257,35
149.13966,38
159.12647,28
163.15562,24
165.17678,9
177.17015,23
189.16986,39
201.1702,8
208.07294,17
213.16702,8
215.18585,17
227.18345,26
231.17881,26
234.17637,13
241.20231,23
276.13007,29
283.24828,25
290.14379,34
302.14541,60
304.16329,9
314.15127,43
323.27966,214
323.77248,6
330.17983,15
341.28757,347
341.72379,6
342.04728,10
344.19801,41
358.21521,28
358.92699,5
370.21253,36
372.22803,14
384.22655,40
410.24335,39
420.25954,17
466.30343,1000
466.56922,22
466.6901,23
466.75685,7
466.81691,10
466.87731,25
467.04967,7
467.31271,20
484.28187,22

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 73
43.16499,28
43.41647,7
45.03888,101
55.06126,12
67.05893,109
69.33884,18
81.07576,270
83.09147,69
85.07249,13
85.21359,12
93.07656,92
93.49153,5
95.09183,186
99.36307,7
105.0747,88
107.09185,141
108.01622,87
109.1075,248
109.13443,11
117.07815,39
119.09094,58
121.10761,207
123.15575,34
126.02927,1000
126.08794,31
126.24432,11
128.40466,18
131.09233,47
133.10772,187
133.12903,11
133.31338,22
135.08534,74
135.12224,211
135.15645,9
145.10919,148
147.12487,111
147.41845,17
149.13928,362
159.12059,91
159.61105,12
161.14006,92
163.15436,131
173.13988,93
177.13308,118
177.16813,55
177.73216,15
185.45832,10
190.21987,11
199.15479,100
201.17057,141
203.1836,38
208.06819,45
213.17172,65
215.18654,27
215.49684,8
217.20321,7
220.07159,78
227.18475,120
229.20004,58
236.09993,33
236.36147,20
241.20394,68
245.1929,46
253.20129,28
262.29917,35
276.14939,6
281.23365,11
285.2319,7
299.27525,64
304.16483,15
323.28408,111
323.72808,14
341.28813,47

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
126.02312,5
339.26702,8
464.28214,1000
465.28404,11
482.2931,410
482.40275,12
500.30339,417
500.38635,17
500.41734,13
517.32547,20

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
126.02159,20
175.14789,6
201.16418,12
208.06466,8
215.17987,6
239.17882,5
288.12458,7
302.13883,7
316.15625,6
321.25686,12
328.15574,9
339.2684,39
342.17147,6
354.1703,6
368.19076,5
382.20311,7
464.28249,1000
482.29414,36
500.29955,11

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 163
43.05264,16
51.02191,6
55.01609,8
55.05474,47
57.0697,22
67.05428,18
69.06973,45
79.05371,16
81.07013,193
83.08516,39
85.06427,106
93.06931,84
95.08513,99
98.29633,5
99.07964,17
105.06897,88
107.08579,115
108.01112,7
109.10079,133
111.11635,9
119.0849,101
121.06422,15
121.1007,124
123.08184,63
123.11691,25
125.09615,35
125.99971,7
126.02198,1000
126.06482,35
126.08074,25
126.8123,6
131.08344,49
133.10214,114
135.07884,14
135.11726,214
137.09424,39
139.11645,9
143.0942,11
145.09982,78
147.11726,179
149.09631,36
149.13253,164
151.11204,15
157.09926,43
159.11612,73
161.09656,24
161.13211,112
163.11214,64
163.14804,90
165.12565,35
166.1268,7
169.10093,15
171.12005,26
172.12742,10
173.09558,11
173.13186,83
175.11366,36
175.14767,183
177.12726,175
177.16227,45
178.05116,6
179.14261,12
180.03448,17
183.11602,72
185.13455,74
187.11714,12
187.14842,112
189.12876,36
189.16415,84
190.61089,5
191.14378,45
197.1321,44
199.14932,58
201.12763,10
201.16415,314
201.34077,10
203.14176,47
203.17944,43
205.15751,34
206.04455,10
208.06483,367
208.11801,9
208.14106,10
209.13615,20
211.14825,123
211.40842,7
213.16362,78
215.14294,13
215.17957,319
215.23514,6
217.15781,26
217.19213,27
219.1731,6
222.07931,38
225.16295,79
227.14647,8
227.17921,87
229.15851,142
229.1945,123
231.17577,36
231.20701,6
233.18753,12
234.07646,46
236.09499,24
237.16281,8
239.18182,51
241.1931,48
243.17317,76
243.21087,47
245.18688,22
248.09405,37
249.10841,7
250.10829,17
251.17641,8
252.18348,6
253.19643,7
254.20248,26
255.16809,10
255.20654,23
257.1892,75
260.09262,26
261.18066,11
262.11249,36
265.19704,26
267.21137,7
269.18605,6
271.20675,9
274.10855,15
277.19222,9
279.21646,8
281.22223,7
283.20647,21
288.12637,48
290.14172,23
295.24097,18
297.21796,18
297.25934,51
300.12334,9
302.13843,52
311.23813,6
311.2729,34
314.14294,41
316.15688,21
321.25798,286
321.32317,6
328.15899,38
330.17286,11
339.26815,277
342.17179,47
344.18591,12
354.17191,10
356.18963,20
358.22051,7
368.19046,35
370.20537,13
378.21849,5
382.20467,33
384.21933,14
408.21804,11
422.23331,6
446.27753,7
464.28345,186
464.36914,5

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
126.02312,5
339.26702,8
464.28214,1000
465.28404,11
482.2931,410
482.40275,12
500.30339,417
500.38635,17
500.41734,13
517.32547,20

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
126.02159,20
175.14789,6
201.16418,12
208.06466,8
215.17987,6
239.17882,5
288.12458,7
302.13883,7
316.15625,6
321.25686,12
328.15574,9
339.2684,39
342.17147,6
354.1703,6
368.19076,5
382.20311,7
464.28249,1000
482.29414,36
500.29955,11

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 163
43.05264,16
51.02191,6
55.01609,8
55.05474,47
57.0697,22
67.05428,18
69.06973,45
79.05371,16
81.07013,193
83.08516,39
85.06427,106
93.06931,84
95.08513,99
98.29633,5
99.07964,17
105.06897,88
107.08579,115
108.01112,7
109.10079,133
111.11635,9
119.0849,101
121.06422,15
121.1007,124
123.08184,63
123.11691,25
125.09615,35
125.99971,7
126.02198,1000
126.06482,35
126.08074,25
126.8123,6
131.08344,49
133.10214,114
135.07884,14
135.11726,214
137.09424,39
139.11645,9
143.0942,11
145.09982,78
147.11726,179
149.09631,36
149.13253,164
151.11204,15
157.09926,43
159.11612,73
161.09656,24
161.13211,112
163.11214,64
163.14804,90
165.12565,35
166.1268,7
169.10093,15
171.12005,26
172.12742,10
173.09558,11
173.13186,83
175.11366,36
175.14767,183
177.12726,175
177.16227,45
178.05116,6
179.14261,12
180.03448,17
183.11602,72
185.13455,74
187.11714,12
187.14842,112
189.12876,36
189.16415,84
190.61089,5
191.14378,45
197.1321,44
199.14932,58
201.12763,10
201.16415,314
201.34077,10
203.14176,47
203.17944,43
205.15751,34
206.04455,10
208.06483,367
208.11801,9
208.14106,10
209.13615,20
211.14825,123
211.40842,7
213.16362,78
215.14294,13
215.17957,319
215.23514,6
217.15781,26
217.19213,27
219.1731,6
222.07931,38
225.16295,79
227.14647,8
227.17921,87
229.15851,142
229.1945,123
231.17577,36
231.20701,6
233.18753,12
234.07646,46
236.09499,24
237.16281,8
239.18182,51
241.1931,48
243.17317,76
243.21087,47
245.18688,22
248.09405,37
249.10841,7
250.10829,17
251.17641,8
252.18348,6
253.19643,7
254.20248,26
255.16809,10
255.20654,23
257.1892,75
260.09262,26
261.18066,11
262.11249,36
265.19704,26
267.21137,7
269.18605,6
271.20675,9
274.10855,15
277.19222,9
279.21646,8
281.22223,7
283.20647,21
288.12637,48
290.14172,23
295.24097,18
297.21796,18
297.25934,51
300.12334,9
302.13843,52
311.23813,6
311.2729,34
314.14294,41
316.15688,21
321.25798,286
321.32317,6
328.15899,38
330.17286,11
339.26815,277
342.17179,47
344.18591,12
354.17191,10
356.18963,20
358.22051,7
368.19046,35
370.20537,13
378.21849,5
382.20467,33
384.21933,14
408.21804,11
422.23331,6
446.27753,7
464.28345,186
464.36914,5

Name: TAUROCHOLIC ACID
Precursor_mz: 533.3254968
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
208.05944,7
337.25174,42
462.26709,488
462.82183,6
480.27695,500
480.38323,14
481.27832,6
498.28798,1000
498.39875,36
516.29885,855
516.38228,36
533.32504,290

Name: TAUROCHOLIC ACID
Precursor_mz: 533.3254968
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
126.02142,18
208.06328,12
227.14222,10
227.1785,6
319.24056,29
337.25294,144
352.1554,8
420.22376,6
462.26669,1000
463.27268,9
480.27675,294
480.38488,8
498.28886,114
516.29694,9

Name: TAUROCHOLIC ACID
Precursor_mz: 533.3254968
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 193
43.01708,8
44.04907,10
55.05467,16
69.03088,5
77.03856,6
81.0695,84
83.04935,19
83.08501,31
85.06508,73
91.05328,19
93.06935,26
95.08484,72
95.17908,6
97.06327,9
97.10085,16
99.04298,9
105.0689,76
105.08961,5
107.08533,114
108.01094,22
109.06518,9
109.10051,77
117.0706,60
118.07449,9
119.08538,52
121.10087,76
122.00248,5
123.07947,49
123.11424,10
125.09338,6
126.02186,1000
126.06443,27
129.06845,23
131.08381,40
133.10112,75
135.08262,8
135.11672,103
137.09243,7
142.07573,5
143.08465,70
145.10074,142
147.11626,167
149.09484,29
149.13238,28
151.11349,16
151.14516,17
151.99796,8
153.1284,17
155.08438,12
157.10046,102
159.11652,103
161.09591,5
161.13194,110
163.11322,24
164.03762,15
167.08369,17
168.03177,7
169.10187,40
171.11667,97
172.12664,17
173.0969,7
173.13413,68
175.11013,56
175.14758,51
175.17107,7
177.12749,21
177.16252,5
178.05196,10
180.03,7
181.0997,8
182.1112,14
183.1156,78
185.09648,35
185.13084,131
186.13279,21
187.11132,8
187.14921,31
189.12742,47
189.16444,15
194.04748,12
195.11443,7
196.12403,13
197.13308,67
199.10939,16
199.14836,322
201.12965,10
201.16345,78
203.14083,17
206.04391,8
206.08713,5
208.0649,387
208.11958,18
209.13236,348
209.25639,6
210.14013,22
211.1468,153
212.15184,15
213.16411,266
215.14055,12
215.17745,24
217.15592,29
220.06945,5
222.07804,34
223.14766,99
225.16559,107
227.14291,395
227.17966,284
227.23751,9
227.70444,7
229.15818,51
229.19223,13
231.17558,11
231.20654,15
233.15161,9
234.07824,17
235.14808,16
237.16287,43
239.18167,37
241.15974,41
241.19596,92
243.17561,76
245.15597,15
245.19502,7
246.07921,13
248.09547,58
249.16347,40
250.10884,10
251.1795,36
253.16165,38
253.19271,54
254.20123,13
255.17611,45
257.18999,19
260.09168,20
262.11059,34
263.17908,64
265.19871,6
267.17826,8
269.19081,16
270.18457,9
271.98076,7
274.11123,24
276.12798,7
277.1642,6
277.19603,30
277.21579,15
281.18801,49
283.20763,13
283.2308,6
286.10782,13
288.12446,24
290.41095,6
291.21299,11
293.2245,71
295.20688,47
295.24175,83
295.82798,5
298.1395,7
300.12262,41
302.13744,14
307.24074,12
309.21861,24
309.25863,36
314.14637,9
316.16444,6
317.22688,5
319.243,518
319.31087,11
322.22208,7
328.15447,35
332.18633,6
337.25221,983
337.32139,26
337.3702,6
337.839,6
338.25362,6
340.15442,21
342.17278,10
352.15823,26
354.17367,20
355.26051,7
356.19243,5
366.17612,13
368.19114,17
380.18843,16
382.19554,7
396.23391,5
408.21645,16
420.21838,14
444.25174,25
460.24371,5
462.26734,460
462.34693,12

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
72.02614,6
72.08052,1000
72.11281,20
89.10775,17

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
30.0333,19
55.05305,15
72.08098,1000
72.11278,17
72.40707,16

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
43.0413,841
72.07995,1000
72.10588,20

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
43.05423,9
44.04964,16
53.03925,10
54.03135,18
55.0178,84
60.04379,14
68.0491,162
68.06553,11
69.0326,13
70.06402,15
72.04389,19
72.23617,6
73.02784,100
78.03512,27
86.06,1000
86.11058,9
86.24255,8
96.0451,94
114.05475,681
114.09867,6
114.11269,6
114.3703,8
115.04035,35
132.04574,12
132.06552,110

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
41.03797,397
41.06498,8
41.17667,12
43.05449,80
43.17563,50
44.10853,5
45.03304,174
53.03819,265
53.06274,10
53.17591,10
54.03354,91
54.2974,16
55.01763,957
55.04174,16
55.14258,23
55.23266,21
55.75037,15
56.04849,65
58.50613,36
60.04476,121
60.0711,5
67.97588,29
68.04882,834
68.08245,7
68.14226,15
68.26917,15
68.51342,50
68.55513,7
69.03229,163
72.04295,154
72.21795,10
73.02727,414
73.05887,6
78.03287,39
85.0256,71
86.06004,1000
86.09797,15
86.35272,21
86.43023,9
87.01169,19
96.04279,135
97.02912,31
114.05327,83
117.05486,36

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
41.03834,35
42.03278,135
42.05733,10
43.01633,306
44.04813,261
45.52171,134
53.03745,142
54.03325,296
55.01732,1000
55.04688,31
55.12167,8
58.06579,94
68.04844,114
74.53945,12

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
115.05436,28
132.07949,6
142.06385,15
159.07266,8
160.07534,1000
160.12291,36
160.2859,5
177.09921,7

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
67.04149,22
77.03508,5
91.05208,22
103.05453,11
105.0704,93
115.05389,225
115.09477,5
116.04836,25
117.0571,109
130.06537,13
131.07294,31
132.08115,202
133.06349,64
141.05631,12
142.06454,87
143.07203,80
144.04308,38
144.06715,6
145.04955,14
159.06673,76
160.07573,1000
160.12411,22

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 86
39.02114,73
51.02623,36
54.03337,30
55.01791,114
55.50938,10
63.02263,99
65.03831,128
65.10145,15
66.04551,134
66.06461,8
67.0404,15
75.02064,33
77.03842,767
77.08496,6
77.19427,9
78.0338,68
78.04694,26
78.06921,6
79.05306,275
80.04816,93
88.02989,27
89.03812,591
89.06864,10
89.08961,12
89.57567,11
90.04575,99
91.05362,247
92.0494,39
94.04023,57
94.26938,6
102.04484,33
103.0543,211
104.04815,226
104.06199,92
104.13012,14
104.67029,10
105.03361,127
105.06992,212
105.10818,6
105.48512,9
106.04169,105
106.06053,17
107.05046,13
114.04483,31
115.05433,1000
115.08965,17
115.15448,10
115.22907,12
115.47538,6
115.61358,8
116.06003,223
116.08696,11
117.05712,860
117.09786,12
117.14517,8
117.30852,15
117.6625,11
126.03079,23
130.06567,290
131.0488,177
131.07197,253
131.19665,6
131.28821,9
131.30575,7
131.67868,11
132.05492,35
132.08114,61
132.15922,6
133.05229,98
133.06224,70
133.15116,16
133.58753,10
141.05906,68
142.03928,37
142.06479,21
143.07298,64
143.51581,9
144.04337,64
144.95649,35
145.05239,36
157.05325,29
158.05903,274
159.0675,313
159.48586,8
159.73155,10
160.07975,53

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
42.0327,6
69.04417,38
83.0593,8
96.05536,48
108.05496,8
110.07115,19
124.0506,236
137.08186,39
181.07199,1000

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
42.03308,159
55.02946,6
57.04363,6
67.02825,9
69.04424,192
81.04485,45
83.02449,20
83.05944,19
93.0452,21
94.0375,6
96.05556,264
96.1204,6
108.05549,50
109.02728,41
110.07259,31
120.05436,28
122.03666,8
122.05849,23
123.04138,10
124.05008,1000
124.09177,26
124.25414,5
124.4439,5
137.08059,22
149.04553,8
163.06351,16
163.08289,10
181.07185,357

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
41.02533,15
42.03351,1000
42.06853,18
42.07549,6
42.13177,5
42.34631,8
43.04128,19
52.01691,10
53.01221,7
53.03948,31
54.02049,82
54.03444,54
55.02892,14
55.04117,9
55.15267,8
56.04916,27
66.02105,32
67.02905,33
68.03579,47
69.04454,720
69.0757,13
81.04589,73
82.01456,18
83.02464,58
83.06019,23
84.05632,27
93.02875,9
93.04398,18
94.03978,21
95.05745,40
95.06978,12
96.0546,136
108.056,56
109.0268,81
121.05181,80
122.03465,11
124.02575,6
124.05163,23

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
86.05996,6
115.05446,9
117.0569,7
132.08101,10
160.0762,1000
177.10253,10
201.10286,9
202.08714,47
219.11313,58

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
79.05435,6
86.05991,5
105.07059,12
115.05466,35
117.05793,19
131.07215,6
132.08121,85
133.06455,18
142.06517,18
143.07253,10
159.06751,7
160.07637,1000
202.08585,11

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 59
41.03793,7
43.01712,33
44.04812,13
53.03711,8
54.03398,20
55.01781,28
65.03864,56
66.04536,10
67.04137,86
68.05019,5
77.03797,116
78.04648,17
79.05406,90
80.05075,23
86.06106,7
89.03809,48
90.047,23
91.05359,56
92.04953,7
93.03232,10
94.04103,36
102.04552,9
103.05369,59
104.05017,44
105.03616,7
105.06956,290
105.10914,8
106.03909,5
106.06475,27
107.04932,29
113.03548,6
115.05422,1000
115.09504,39
116.05037,65
117.05714,525
117.09824,15
118.06548,8
120.04482,5
130.06541,96
131.04918,58
131.07328,86
132.04817,16
132.081,205
133.05179,133
133.06314,80
134.05927,15
140.0504,26
141.05655,35
142.06478,181
143.07352,83
144.05233,22
145.05378,29
148.07519,8
148.1066,5
158.05917,14
159.068,225
159.11697,6
160.07582,269
160.14394,5

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
80.04988,9
81.03271,26
84.04259,25
96.0447,23
98.06007,66
124.04136,18
126.05503,259
126.38597,6
138.05479,1000
138.09883,14
138.20139,7
138.75039,9
144.06545,164
168.06524,539
168.11453,6
168.13496,5
168.31073,6
186.07623,662
186.12855,14
186.16134,7
187.66475,5
276.10854,574
276.16979,15
276.19551,6

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
53.03695,11
60.04374,61
61.02759,26
68.04942,14
71.05148,5
72.04436,24
80.05164,12
81.03369,37
82.06466,10
84.04414,109
96.04281,77
97.0284,34
98.06015,101
100.04539,7
108.04552,29
109.02824,15
114.05542,7
118.20984,6
124.03457,16
126.05511,342
127.03941,42
138.05522,1000
138.09943,17
138.22157,10
138.51199,6
144.06489,310
152.07036,7
168.06443,124
186.07389,37
230.09466,7

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 72
41.03773,38
42.03324,66
43.01684,102
43.05319,74
43.06626,6
43.17121,6
44.04956,53
46.02842,29
53.03877,195
53.06717,8
54.03285,39
55.01733,112
55.05317,22
56.04941,166
57.03236,31
60.04388,46
61.02856,57
68.04909,72
68.99755,22
69.0333,353
69.05826,6
69.92425,6
70.0298,14
70.06415,42
71.04879,51
72.04412,86
73.02674,40
78.03302,27
79.05291,31
80.04909,257
80.09648,6
81.03323,261
82.0278,46
82.30548,7
83.01236,97
83.04988,18
84.04462,584
84.16783,8
85.05012,21
86.05725,6
96.04384,1000
96.08297,15
96.16662,8
96.29104,9
96.59474,6
96.8067,11
97.02861,237
97.05116,23
98.05967,387
98.70002,6
99.04418,51
100.03921,50
101.02298,35
109.03033,167
114.0539,53
116.06624,5
118.02479,6
124.03766,30
124.23109,8
126.05523,102
126.19463,6
126.28054,10
126.50924,8
126.79243,8
127.03571,21
138.05556,786
138.1008,13
138.18481,11
138.47497,8
138.90534,24
144.06717,116
168.06443,14

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
55.01661,112
55.47571,6
103.05223,68
130.06576,1000
130.19548,6
130.29065,8
130.40173,6
130.46126,8
131.06929,11
145.07814,44
148.11096,10
172.07542,258
172.31006,5
189.80089,6
190.08768,142

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
55.01694,451
55.04434,10
73.04801,63
77.03829,73
101.05796,41
103.0564,5
108.08105,12
119.08474,15
130.06587,1000
130.10838,21
130.17582,14
130.38491,7
130.48507,7
130.50095,5
130.65938,5
130.69533,5
142.06376,22
146.09902,19
172.07612,10

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
43.01793,64
55.01753,343
77.03856,681
77.07164,9
90.04521,16
103.05505,326
115.05346,161
116.05907,30
117.05969,167
119.0745,21
128.05018,61
128.36305,9
130.06555,1000
130.10977,10
130.18755,26
130.27648,7
144.0795,39
146.43687,25
147.10471,105
162.12665,77
175.09215,8
175.91845,20
188.14616,38
188.17675,8

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
41.03696,56
45.0331,54
45.05844,9
59.04913,348
65.03291,120
77.51146,24
83.05995,474
83.08735,19
89.06026,370
89.09016,6
89.47704,8
89.90157,6
91.05314,168
104.22158,10
105.28175,23
106.74863,31
107.05761,33
119.04635,66
138.08914,142
147.04382,1000
147.11042,10
147.48577,24
148.08228,48

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
42.0327,379
42.05281,40
45.03353,1000
45.06005,31
45.16383,38
52.06432,22
59.0481,235
66.03352,316
80.04814,223
91.05304,522
91.08824,11
91.52671,48
91.5664,46
107.0612,149
119.04905,332
119.40265,69
121.37794,97
123.09486,75
123.69121,20
135.09016,75
135.36524,57
147.04389,631
148.0894,234
148.83499,57
149.10658,131

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
43.02936,676
44.1966,96
45.0332,1000
67.02628,247
79.05487,364
79.71734,15
89.03808,430
91.05423,556
91.07534,28
107.06656,551
122.08321,300

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
103.0541,27
130.06523,1000
130.10816,20
131.28704,6
145.08402,8
148.07422,14
158.05815,7
176.06997,120

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
44.04978,8
51.02133,9
90.04426,8
92.04862,12
103.05457,88
128.04746,10
130.06549,1000
130.10818,16
130.13671,6
133.05167,6
176.07071,6

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
51.02363,6
52.01659,14
75.13438,10
76.0295,6
77.03801,1000
77.07244,14
77.10491,7
77.13541,9
77.88184,8
89.03679,34
90.04616,93
92.05585,16
93.05614,15
101.03638,11
102.03472,24
102.04567,40
103.05427,749
103.09261,12
104.04913,50
116.0587,18
117.05734,46
128.04786,34
130.0653,776
130.10828,11
130.69936,8
130.81933,5
144.07504,8
145.08711,31
146.09387,25
160.03991,8

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
103.05249,11
114.08944,7
115.05414,62
118.06351,6
142.06503,72
144.08226,10
146.06038,57
170.06016,1000
170.12783,17
188.07113,92

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
42.03269,9
53.00142,14
91.05551,14
103.05437,8
114.04637,14
114.08997,6
115.05409,736
115.09482,18
115.5877,5
116.05264,22
117.0698,9
118.06509,45
118.23612,5
140.04891,15
141.05998,12
141.93084,5
142.06494,702
142.10937,12
142.12921,11
142.27342,6
142.71014,7
143.0726,43
145.05276,7
146.05976,53
170.06046,1000
170.1095,17
170.14135,5
170.2229,8
171.10343,6

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
51.02185,10
53.0013,8
56.0493,6
62.01446,7
63.02254,7
65.03843,9
75.0237,5
77.0384,10
78.03279,7
89.03817,107
90.04505,8
91.05417,51
103.05313,7
113.03693,5
114.04529,17
114.85452,7
115.05421,1000
115.09478,22
115.12131,5
115.21086,6
116.04978,104
117.05734,15
126.04633,6
128.04788,14
131.07463,13
140.04916,29
141.05784,68
142.06434,51
143.05124,11
143.07352,10

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
55.01661,112
55.47571,6
103.05223,68
130.06576,1000
130.19548,6
130.29065,8
130.40173,6
130.46126,8
131.06929,11
145.07814,44
148.11096,10
172.07542,258
172.31006,5
189.80089,6
190.08768,142

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
55.01694,451
55.04434,10
73.04801,63
77.03829,73
101.05796,41
103.0564,5
108.08105,12
119.08474,15
130.06587,1000
130.10838,21
130.17582,14
130.38491,7
130.48507,7
130.50095,5
130.65938,5
130.69533,5
142.06376,22
146.09902,19
172.07612,10

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
43.01793,64
55.01753,343
77.03856,681
77.07164,9
90.04521,16
103.05505,326
115.05346,161
116.05907,30
117.05969,167
119.0745,21
128.05018,61
128.36305,9
130.06555,1000
130.10977,10
130.18755,26
130.27648,7
144.0795,39
146.43687,25
147.10471,105
162.12665,77
175.09215,8
175.91845,20
188.14616,38
188.17675,8

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
45.03303,161
63.02255,22
71.04777,54
71.06222,7
89.0388,21
89.06001,145
89.11238,9
103.05171,13
117.03361,225
134.76955,10
145.02783,353
145.31227,10
149.05842,114
149.08959,6
163.04035,8
177.05473,1000
177.11581,60
177.14179,10
177.16496,7
177.69569,15
177.98449,9
178.09214,24
178.12248,13
195.06126,63

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
36.26822,6
45.03277,525
47.85784,10
77.0423,64
78.04775,44
89.03855,319
89.05838,50
89.16879,14
89.22728,13
93.03252,134
93.8163,9
95.05758,40
101.04055,41
103.05447,99
103.07915,9
106.03541,17
117.03384,656
117.27824,34
117.34623,18
121.06171,61
121.08287,9
125.05706,22
134.0368,120
145.02824,1000
145.24855,17
149.06017,557
149.10627,7
149.16143,7
149.19114,26
149.4544,16
149.4707,12
162.02768,30
177.05526,236
178.06924,28
178.16549,7
178.24419,10

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
39.02199,42
45.03292,216
52.02449,81
55.05389,14
56.02074,46
63.02234,250
63.0454,6
63.29559,8
65.03829,101
77.03857,151
78.04584,402
79.05296,75
79.0701,7
89.03823,1000
89.08946,15
89.39474,9
89.50113,6
103.0547,86
105.03305,74
105.74204,6
106.04238,120
107.0475,47
107.06465,15
108.16406,11
117.03031,113
117.05251,9
120.05279,23
121.9534,9
134.0357,143

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
45.03303,161
63.02255,22
71.04777,54
71.06222,7
89.0388,21
89.06001,145
89.11238,9
103.05171,13
117.03361,225
134.76955,10
145.02783,353
145.31227,10
149.05842,114
149.08959,6
163.04035,8
177.05473,1000
177.11581,60
177.14179,10
177.16496,7
177.69569,15
177.98449,9
178.09214,24
178.12248,13
195.06126,63

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
36.26822,6
45.03277,525
47.85784,10
77.0423,64
78.04775,44
89.03855,319
89.05838,50
89.16879,14
89.22728,13
93.03252,134
93.8163,9
95.05758,40
101.04055,41
103.05447,99
103.07915,9
106.03541,17
117.03384,656
117.27824,34
117.34623,18
121.06171,61
121.08287,9
125.05706,22
134.0368,120
145.02824,1000
145.24855,17
149.06017,557
149.10627,7
149.16143,7
149.19114,26
149.4544,16
149.4707,12
162.02768,30
177.05526,236
178.06924,28
178.16549,7
178.24419,10

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
39.02199,42
45.03292,216
52.02449,81
55.05389,14
56.02074,46
63.02234,250
63.0454,6
63.29559,8
65.03829,101
77.03857,151
78.04584,402
79.05296,75
79.0701,7
89.03823,1000
89.08946,15
89.39474,9
89.50113,6
103.0547,86
105.03305,74
105.74204,6
106.04238,120
107.0475,47
107.06465,15
108.16406,11
117.03031,113
117.05251,9
120.05279,23
121.9534,9
134.0357,143

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.03869,26
58.06404,23
61.00927,16
62.92881,54
68.04922,271
68.25771,7
70.06391,18
73.08357,17
78.03292,24
85.02803,35
86.0599,1000
86.09483,19
86.23294,7
86.25285,8
86.69214,6
91.05237,20
103.95635,28
114.05488,27
114.09191,23
132.04483,30
132.06564,392

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
41.03829,134
44.04762,18
44.53326,6
51.02133,13
58.06533,185
62.92909,88
68.04888,1000
68.07988,19
68.17735,7
68.36299,14
72.0794,47
77.03921,36
77.2456,6
79.05486,8
86.06018,539
86.09567,53
86.27873,11
115.05035,23
117.05741,12
132.0664,17

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
41.03817,389
43.01757,132
44.04957,69
44.66383,25
57.05613,60
58.06474,206
58.11251,13
62.92914,684
68.04896,1000
68.09041,6
70.02888,71
70.04048,16
77.03816,102
78.03247,31
86.31079,10
89.03897,104

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
56.04764,5
65.03804,108
75.02029,20
77.03824,266
77.07395,5
78.0341,11
81.05418,10
92.04582,8
93.03238,58
93.05674,52
94.06443,184
110.06991,28
111.04287,17
120.04349,151
121.02812,25
122.0604,16
123.06747,148
123.34165,5
123.54613,8
138.055,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
39.02161,93
51.02176,26
65.03811,1000
65.06886,24
67.05369,116
75.02137,38
77.02568,12
77.03839,784
77.0699,10
77.26498,7
77.28717,11
77.33094,10
77.34112,8
78.61041,7
92.04972,188
92.08573,5
93.03199,86
93.05614,187
94.06438,548
94.09962,7
94.11622,6
94.23889,13
94.27263,5
95.07091,61
120.04412,210
120.16702,8
121.0279,173
122.05933,209
122.22503,8
122.6096,14
123.06772,454
123.12949,8
123.20276,16
123.24905,8
123.53083,7
124.05661,10
138.05431,201

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
39.02217,627
39.04612,16
39.13302,31
42.03281,188
42.16082,9
51.02162,168
53.03756,165
54.03309,85
65.03803,1000
65.06094,17
65.07736,73
65.17265,23
65.23725,8
65.43445,17
65.81799,14
66.04567,238
68.01199,105
74.01522,63
74.02742,60
75.02298,73
75.16459,11
77.0381,471
77.07143,11
77.09583,38
79.03953,72
81.03314,94
91.05034,12
93.03205,244
93.05655,345
93.08235,17
93.1089,13
94.04054,446
94.06645,32
94.09096,7
94.57729,10
95.1495,28
95.63958,14
108.04128,32
122.05935,262
122.32111,11
122.45181,14

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
56.04764,5
65.03804,108
75.02029,20
77.03824,266
77.07395,5
78.0341,11
81.05418,10
92.04582,8
93.03238,58
93.05674,52
94.06443,184
110.06991,28
111.04287,17
120.04349,151
121.02812,25
122.0604,16
123.06747,148
123.34165,5
123.54613,8
138.055,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
39.02161,93
51.02176,26
65.03811,1000
65.06886,24
67.05369,116
75.02137,38
77.02568,12
77.03839,784
77.0699,10
77.26498,7
77.28717,11
77.33094,10
77.34112,8
78.61041,7
92.04972,188
92.08573,5
93.03199,86
93.05614,187
94.06438,548
94.09962,7
94.11622,6
94.23889,13
94.27263,5
95.07091,61
120.04412,210
120.16702,8
121.0279,173
122.05933,209
122.22503,8
122.6096,14
123.06772,454
123.12949,8
123.20276,16
123.24905,8
123.53083,7
124.05661,10
138.05431,201

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
39.02217,627
39.04612,16
39.13302,31
42.03281,188
42.16082,9
51.02162,168
53.03756,165
54.03309,85
65.03803,1000
65.06094,17
65.07736,73
65.17265,23
65.23725,8
65.43445,17
65.81799,14
66.04567,238
68.01199,105
74.01522,63
74.02742,60
75.02298,73
75.16459,11
77.0381,471
77.07143,11
77.09583,38
79.03953,72
81.03314,94
91.05034,12
93.03205,244
93.05655,345
93.08235,17
93.1089,13
94.04054,446
94.06645,32
94.09096,7
94.57729,10
95.1495,28
95.63958,14
108.04128,32
122.05935,262
122.32111,11
122.45181,14

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
43.01786,13
60.08111,159
60.11106,6
85.02848,24
102.09206,44
103.03887,180
103.0773,6
162.11329,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
41.03855,66
42.03355,9
43.01771,591
43.04354,21
44.04845,17
45.05646,16
56.04949,8
57.03358,213
57.06355,5
58.06541,92
59.07316,43
60.08095,1000
60.11105,37
61.02937,21
85.02856,732
85.06328,23
85.08808,6
86.03184,12
102.0916,513
102.12962,14
103.03891,830
103.0785,22
103.10437,14
162.113,471

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.03821,39
42.0332,31
43.01765,661
43.04338,19
43.05264,20
44.04914,253
44.0848,7
45.05733,154
56.0496,30
57.03376,153
58.06538,1000
58.09443,32
58.11282,8
59.07282,191
60.08101,277
60.11087,9
60.12186,7
61.02833,31
85.02772,41
102.09138,73
103.04003,12

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
43.01786,13
60.08111,159
60.11106,6
85.02848,24
102.09206,44
103.03887,180
103.0773,6
162.11329,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
41.03855,66
42.03355,9
43.01771,591
43.04354,21
44.04845,17
45.05646,16
56.04949,8
57.03358,213
57.06355,5
58.06541,92
59.07316,43
60.08095,1000
60.11105,37
61.02937,21
85.02856,732
85.06328,23
85.08808,6
86.03184,12
102.0916,513
102.12962,14
103.03891,830
103.0785,22
103.10437,14
162.113,471

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
41.03821,39
42.0332,31
43.01765,661
43.04338,19
43.05264,20
44.04914,253
44.0848,7
45.05733,154
56.0496,30
57.03376,153
58.06538,1000
58.09443,32
58.11282,8
59.07282,191
60.08101,277
60.11087,9
60.12186,7
61.02833,31
85.02772,41
102.09138,73
103.04003,12

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
42.03273,37
42.10696,5
44.04822,97
45.03326,61
56.04953,35
58.02788,21
60.04397,741
60.0729,12
61.02764,27
68.04884,25
69.03318,130
70.06416,63
71.72255,11
71.97584,9
72.04419,761
72.07657,64
72.39067,8
72.75322,8
73.02654,27
81.25414,7
84.04424,677
84.07854,14
84.14906,9
84.51873,8
85.0285,250
85.24544,10
91.03719,29
96.04352,111
97.02903,149
97.05005,56
98.05937,180
101.02225,21
102.05514,39
105.03209,9
108.04495,27
114.05385,55
115.03887,72
116.07023,24
126.05398,256
126.3388,11
127.03743,73
127.129,8
144.06557,344
144.10882,6
144.17073,10
145.04708,16
162.07618,1000
162.14234,13
162.17338,10
162.36814,7
180.08982,18

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
30.03327,69
41.03827,171
42.0348,19
44.04885,369
44.1877,5
54.03329,15
55.05269,67
56.04907,260
56.19749,8
57.03409,83
58.02833,46
58.0648,15
59.04843,39
60.04417,831
60.07458,8
60.08647,9
60.43714,10
61.02761,85
61.04376,7
68.0481,44
69.03233,96
70.06411,137
72.04399,1000
72.09084,8
72.21015,12
72.50497,8
73.02898,17
80.7376,7
84.04378,324
84.07846,7
84.21472,11
84.25699,8
84.99519,8
85.02762,196
85.06013,8
85.91547,9
88.1082,15
96.04226,71
96.15062,8
97.02679,19
98.06047,66
99.04417,15
108.04457,26
114.0569,55
117.03346,19
118.06707,32
122.2669,9
126.05573,67
144.06617,66
162.07415,34

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
39.02218,49
39.1332,6
41.03814,277
41.05837,5
42.03337,640
43.01693,106
43.03956,6
44.04943,1000
44.38726,26
45.03322,70
45.50626,17
53.03866,226
54.52069,19
55.0177,73
55.04171,47
55.05417,19
55.26364,28
56.04897,408
57.03209,163
57.13638,13
60.04408,322
60.08378,7
61.02661,81
68.04934,222
69.03208,39
70.06426,113
70.27037,22
72.04358,106
80.0495,121
81.03193,40
84.01853,113
84.04347,111
88.043,7

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
61.02842,15
85.0286,105
87.04404,6
91.03972,25
97.02842,35
103.03799,13
115.03886,10
127.03926,75
145.04999,293
163.06052,741
163.10861,14
181.07218,16
247.08472,7
259.07647,9
261.0848,8
271.07912,20
289.09257,49
307.10233,26
325.11367,1000
325.20693,14
325.74397,6
343.12349,85
487.20417,5
522.20196,9

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
43.01653,8
55.01702,12
61.02809,13
69.03223,8
73.02758,28
79.03701,13
85.02816,466
85.06281,12
87.04232,8
89.02163,7
91.03958,173
97.02931,119
99.04415,7
103.03882,15
109.02861,7
115.03926,34
127.03899,262
145.04984,799
145.09586,16
145.61719,10
145.73477,6
163.06037,1000
163.10829,18
163.12721,16
205.06677,8
235.056,12
249.25128,6
253.0735,8
271.08205,14
289.09027,11
307.10227,6
325.11265,108
478.34749,6

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
41.03678,16
43.0164,39
45.03201,9
55.01735,33
57.03301,28
61.02847,378
61.05745,8
69.03315,115
71.01221,8
73.02785,96
73.06925,10
81.03352,44
85.02828,1000
85.06288,18
85.08535,6
85.53393,6
87.04392,22
91.03888,551
91.08915,7
97.02827,272
97.07784,16
99.00669,10
99.04276,51
101.02185,11
103.03739,6
109.02795,85
115.03929,154
123.04271,7
127.03929,341
127.08252,6
145.04927,249
163.06064,40
243.08956,9

Name: ACRYLAMIDE
Precursor_mz: 72.04438978
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
SMILES: C=CC(=O)N
Formula: C3H5NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
44.01315,25
44.04862,7
54.03372,37
55.0175,1000
72.0443,328

Name: ACRYLAMIDE
Precursor_mz: 72.04438978
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
SMILES: C=CC(=O)N
Formula: C3H5NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
44.01269,99
44.05006,15
54.0337,104
55.01743,1000
72.04418,28

Name: ACRYLAMIDE
Precursor_mz: 72.04438978
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
SMILES: C=CC(=O)N
Formula: C3H5NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
42.89534,6
44.01307,1000
44.03849,15
44.07043,98
44.08461,10
44.24195,9
44.81668,10
51.18066,5
53.00152,67
54.0335,28
55.01672,93
60.02737,7

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
60.05502,361
60.08496,10
61.03948,7
86.03482,27
116.00064,24
143.01212,17
171.00668,481
171.05688,17
171.07544,16
188.03373,21
213.02904,18
230.05573,1000

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.02826,18
55.02895,5
60.05491,860
60.08496,30
60.10521,12
61.97852,6
63.9946,6
86.03368,11
88.98892,6
108.04326,13
116.00019,168
143.01157,223
143.05672,5
161.02301,6
171.00671,1000
171.05599,40
171.07552,40
230.05551,39

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
43.02865,147
53.0128,24
55.02929,26
60.05509,726
60.08502,19
60.10523,8
61.97882,128
63.99465,266
66.02062,45
68.02493,6
69.00716,6
73.97902,28
80.02289,25
88.99028,112
91.00559,7
100.98958,96
107.03344,14
108.04332,128
116.00052,1000
116.04234,34
143.01203,147
171.00806,27

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
60.05502,361
60.08496,10
61.03948,7
86.03482,27
116.00064,24
143.01212,17
171.00668,481
171.05688,17
171.07544,16
188.03373,21
213.02904,18
230.05573,1000

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.02826,18
55.02895,5
60.05491,860
60.08496,30
60.10521,12
61.97852,6
63.9946,6
86.03368,11
88.98892,6
108.04326,13
116.00019,168
143.01157,223
143.05672,5
161.02301,6
171.00671,1000
171.05599,40
171.07552,40
230.05551,39

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
43.02865,147
53.0128,24
55.02929,26
60.05509,726
60.08502,19
60.10523,8
61.97882,128
63.99465,266
66.02062,45
68.02493,6
69.00716,6
73.97902,28
80.02289,25
88.99028,112
91.00559,7
100.98958,96
107.03344,14
108.04332,128
116.00052,1000
116.04234,34
143.01203,147
171.00806,27

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
95.02389,286
95.06099,11
105.0696,141
113.03397,18
141.06615,1000

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
77.03851,11
79.05397,7
95.02409,1000
103.05415,6
105.06962,325
105.10941,12
105.12437,12
113.03417,20
141.06569,249
141.11148,10
141.12804,10

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
51.02231,9
67.02917,32
68.01295,22
77.03821,128
79.05419,133
95.02413,1000
103.05409,61
105.06949,283
105.10854,10

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
43.01721,302
43.04182,6
45.03181,102
45.18477,6
45.26825,8
61.02812,1000
61.07084,14
73.02707,61

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
32.42102,46
41.03841,394
43.01737,1000
43.10021,79
45.03243,363
61.02796,707
61.05183,22
65.04045,342

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
37.00661,231
63.02326,1000

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
58.06115,1000
58.09025,41
104.06583,154

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
41.0351,20
42.02989,18
43.0378,22
44.04487,9
45.05232,7
58.06122,1000
58.09023,40
58.12514,5
104.06893,5

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
30.03018,24
41.13067,9
42.02994,485
42.0542,11
42.06518,9
42.12871,12
43.03808,588
43.06293,12
43.1883,7
44.0453,477
44.07143,12
45.053,49
56.04808,49
57.04915,21
58.06137,1000
58.09032,22
58.62899,10

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
65.03886,44
67.05244,15
77.03762,165
85.02708,8
92.04848,24
93.03167,5
93.05642,26
94.06455,260
103.01495,6
120.04302,71
121.02698,8
138.0548,1000

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
42.03237,40
44.99546,44
51.02115,21
53.03629,15
65.03803,586
65.07007,9
67.05231,92
69.04328,27
75.02082,30
77.03814,1000
77.07136,22
77.19527,6
77.4793,6
92.049,129
92.08541,5
93.03198,54
93.05627,290
93.0857,7
94.06446,395
120.04318,127
121.02801,103
138.05424,151

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
39.02208,480
39.03485,29
39.04874,7
44.99546,51
51.02163,488
51.04829,10
52.10136,7
53.00071,15
65.03803,1000
65.06847,14
65.15825,7
65.21169,7
65.33782,14
65.82707,14
66.04538,190
66.0617,20
68.05647,10
68.9594,17
74.01508,29
75.02296,403
75.06784,6
77.03808,262
78.04421,45
92.04863,18
93.03183,14
93.05586,211
93.51604,5
94.06135,20

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
65.03886,44
67.05244,15
77.03762,165
85.02708,8
92.04848,24
93.03167,5
93.05642,26
94.06455,260
103.01495,6
120.04302,71
121.02698,8
138.0548,1000

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
42.03237,40
44.99546,44
51.02115,21
53.03629,15
65.03803,586
65.07007,9
67.05231,92
69.04328,27
75.02082,30
77.03814,1000
77.07136,22
77.19527,6
77.4793,6
92.049,129
92.08541,5
93.03198,54
93.05627,290
93.0857,7
94.06446,395
120.04318,127
121.02801,103
138.05424,151

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
39.02208,480
39.03485,29
39.04874,7
44.99546,51
51.02163,488
51.04829,10
52.10136,7
53.00071,15
65.03803,1000
65.06847,14
65.15825,7
65.21169,7
65.33782,14
65.82707,14
66.04538,190
66.0617,20
68.05647,10
68.9594,17
74.01508,29
75.02296,403
75.06784,6
77.03808,262
78.04421,45
92.04863,18
93.03183,14
93.05586,211
93.51604,5
94.06135,20

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
65.03688,13
84.05631,6
93.03186,15
95.0494,52
97.02896,19
97.06306,8
108.02034,23
109.06628,9
111.04231,6
112.05099,11
123.04342,84
127.0728,6
129.07188,8
140.04569,81
154.8841,21
155.07066,1000

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
39.02268,47
39.05722,8
43.01844,50
43.05351,115
52.03105,33
55.01613,17
59.01226,124
65.03908,241
66.04648,122
67.01774,35
67.05448,46
67.47949,9
68.99511,88
69.03292,59
77.03861,79
82.10217,14
83.04966,165
83.15182,15
89.41152,23
93.03191,115
93.41446,12
93.64021,7
94.04083,40
94.65777,5
95.04812,1000
95.08438,17
95.26253,10
95.31821,9
95.35553,7
95.42343,7
95.63521,5
96.01839,33
97.02708,230
97.27568,5
97.54769,7
97.83485,13
98.02742,6
99.04469,449
99.09427,6
107.94035,8
108.02059,408
109.02973,16
109.06412,86
110.0345,41
111.04282,75
112.05201,794
112.09142,14
112.42276,17
114.22427,39
122.03518,80
122.21752,13
123.04414,340
123.08723,7
123.19739,10
124.05075,225
124.10478,5
125.05884,50
139.03761,102
140.04625,561
140.10705,7
140.54748,11
141.12048,7
155.0696,632

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
39.02272,359
39.06156,9
41.03841,621
43.01701,252
43.02735,76
43.08669,8
43.15514,57
52.02978,797
52.05884,12
53.00151,194
53.03916,161
53.06202,9
55.01659,538
55.0537,193
55.07273,10
55.09337,22
55.194,34
55.2224,8
56.02394,97
59.01238,621
59.04333,9
59.2992,25
65.03885,457
65.06909,14
67.01794,284
67.03458,14
67.05446,100
68.02602,39
68.99638,286
69.0331,1000
69.06971,25
69.1738,15
69.21352,37
69.29514,16
79.0161,35
80.02506,106
80.56995,7
81.03227,174
83.04922,249
93.032,17
95.04763,267
95.08433,11
95.41323,33
96.3788,13
97.02932,823
97.08288,12
97.65622,10
99.04405,684
99.08299,41
99.29409,18
108.02111,126
111.04455,133
111.0637,6
112.05114,125
125.0225,158
125.27887,11

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
65.03801,8
77.03825,47
93.05591,6
94.06477,83
120.04424,19
138.05483,1000
166.08662,782

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
51.02179,16
65.03795,121
67.05346,15
75.0226,9
77.0378,413
77.07141,13
92.04814,22
93.03283,11
93.0564,110
94.06435,437
94.10114,14
103.01633,13
120.04347,77
121.02725,48
138.05471,1000
166.08671,45

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
39.02207,114
51.02197,129
54.03254,12
62.10623,7
65.0378,1000
65.06849,35
66.04548,62
67.0402,7
67.05361,5
74.01548,8
75.02229,165
77.03796,813
77.07141,32
78.03241,8
92.04898,84
93.03371,11
93.05629,214
94.06494,66
120.04324,27
121.0265,16
137.04626,7
138.05438,10

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
55.05422,6
60.0554,79
67.05302,9
69.06344,7
82.0644,7
84.08047,357
84.11527,8
85.06369,6
86.09593,45
102.09213,16
111.0905,9
112.07525,13
126.10252,56
127.08811,11
128.1178,12
130.08574,139
144.11325,536
144.15833,15
147.11054,9
155.08041,14
172.10777,141
189.13492,1000

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
41.0381,23
43.01689,15
43.02793,13
55.05459,25
56.05034,18
57.03386,12
57.0702,8
60.05521,141
67.05314,35
69.06957,18
74.02323,14
82.06529,10
84.08054,1000
84.12883,31
84.20569,5
85.06441,81
86.06976,9
86.09673,59
97.07458,18
109.07395,6
112.07424,16
126.10201,25
128.11799,15
130.08583,103
136.71442,7
144.11292,431
144.15897,10
172.10803,27
189.13436,54

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
41.03802,66
42.03298,15
43.01768,66
43.0282,98
44.03621,15
44.04809,45
46.02781,31
55.05445,99
56.04959,407
56.07778,8
56.17201,5
56.30982,7
56.40109,5
57.03237,37
57.0542,9
57.06939,142
59.0473,97
60.05528,141
65.03825,31
66.90661,10
67.05374,268
68.04813,10
69.05616,42
70.06426,20
72.05659,29
73.06251,15
74.02164,32
82.06513,52
84.08078,1000
84.11591,26
84.13907,8
84.43704,6
84.82843,7
85.06448,98
86.09767,10
94.06544,14
102.09033,7

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
73.0293,34
85.02795,399
85.04824,10
85.06452,10
85.36983,6
91.03843,236
97.02855,255
103.04047,169
109.02953,9
115.03919,60
127.03882,146
145.04927,482
163.05959,1000
163.15745,15

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
57.03144,17
61.02778,147
73.0272,276
73.04527,22
81.03219,22
81.20467,5
85.02816,1000
85.06266,15
85.18769,6
90.96264,54
91.0386,368
91.07395,7
91.20094,34
91.31382,9
91.78927,7
97.0264,139
97.15197,8
99.04498,62
101.94037,7
103.03703,27
117.05369,73
127.03673,99
145.0502,186
163.06389,9
207.64124,6

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
43.01719,264
43.2669,13
44.74905,15
45.03341,364
53.27215,6
55.01646,107
55.0339,11
61.02805,1000
61.05992,12
61.14419,33
61.29099,16
61.46249,27
61.82534,7
69.03219,113
70.07235,47
73.02836,415
73.07363,8
83.01132,81
85.02812,908
85.07083,17
85.32209,30
91.04114,95
91.44001,7
97.02907,680
97.06716,12
97.62449,35
99.04545,30
103.03844,37

Name: VITAMIN D3
Precursor_mz: 385.346492
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYSXJUFSXHHAJI-QWSSABAFSA-N
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Formula: C27H44O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 94
57.06964,38
67.05337,7
69.07026,14
71.08591,36
81.07011,53
83.0851,40
85.0638,6
85.09968,7
91.05393,7
93.06924,10
95.08568,67
97.10085,14
105.06961,14
107.08534,171
109.06384,6
109.10012,49
111.0801,15
111.11661,25
113.13168,5
119.08529,26
121.10116,123
123.11673,24
125.09739,15
125.13197,14
131.08741,10
133.10148,60
135.11602,72
137.09623,15
137.13202,15
139.11044,7
145.10001,31
147.11644,89
149.13386,41
151.11175,59
151.14733,23
159.11722,76
161.13192,43
163.14931,40
165.12663,9
165.16531,10
173.13285,30
175.14804,25
177.12684,60
177.16453,11
179.1797,25
185.13443,10
187.14791,19
189.16274,14
191.14373,19
191.18224,13
193.19635,23
199.14793,17
201.1648,21
203.1422,5
203.18001,13
205.1944,19
207.21037,5
213.1652,14
215.18031,16
217.15654,6
217.19322,22
219.21234,46
227.17906,16
229.19666,5
231.1784,7
231.21089,27
233.22753,69
235.2044,6
241.19558,48
243.20952,8
245.18903,8
245.22863,26
247.24198,226
247.30178,7
249.21971,12
255.21152,51
257.2287,21
259.20715,27
259.24195,462
259.30226,16
261.25868,59
271.24298,26
273.22187,30
273.25836,70
283.24147,12
285.25855,22
287.27424,26
297.25921,5
299.26917,6
311.27432,8
313.28547,6
367.33616,584
367.40781,26
385.34661,1000

Name: VITAMIN D3
Precursor_mz: 385.346492
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYSXJUFSXHHAJI-QWSSABAFSA-N
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Formula: C27H44O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 123
41.03853,13
43.05444,10
55.0534,35
57.06926,156
67.05392,130
67.41009,5
69.0697,175
71.08555,127
77.03875,20
79.05387,117
81.06962,307
81.10449,8
83.04638,6
83.08559,204
85.10209,32
91.0543,93
93.0697,161
95.08548,502
95.13815,10
97.10146,79
105.06929,179
107.08551,922
107.13911,29
107.95788,6
109.10125,288
109.14256,7
111.08075,21
111.11562,53
117.06946,74
117.48158,7
119.08499,141
121.10103,521
121.14293,12
121.15947,15
123.11671,147
125.13194,33
131.08509,133
133.07427,12
133.10119,464
133.16181,9
135.11681,267
135.16029,7
135.17834,6
137.09375,18
137.13287,64
143.08781,12
144.09392,6
145.10103,128
147.11712,321
147.18193,7
149.13305,193
151.11208,123
151.14962,55
153.12617,9
153.16208,7
157.10058,13
159.1168,1000
159.16531,31
161.13317,217
163.11204,14
163.14781,87
165.16402,42
173.13314,202
175.14961,64
177.12717,177
177.16443,36
179.17904,35
185.13221,51
187.14763,77
189.1631,30
191.14379,25
191.17885,31
193.19536,72
199.14845,114
201.16448,35
203.18066,32
205.15996,6
205.19368,31
207.21329,12
213.16527,64
215.17981,15
217.19619,30
219.19283,10
219.21175,101
221.2233,6
225.16686,7
227.17979,66
229.19502,20
231.17538,20
231.21049,23
233.22674,101
241.19582,91
243.21106,12
245.22822,49
247.24292,177
254.19889,5
255.21125,164
257.22573,25
259.20573,9
259.24154,540
259.30153,13
260.24924,15
261.21974,5
261.25724,56
269.23129,8
271.24131,20
273.21326,10
273.25951,66
275.23771,7
281.23517,5
283.2443,25
285.25892,36
287.27501,22
299.26918,8
310.26443,6
311.27098,14
313.29282,8
325.29204,14
327.308,9
367.33599,330
367.40583,7
367.43317,8
385.34728,83

Name: VITAMIN D3
Precursor_mz: 385.346492
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QYSXJUFSXHHAJI-QWSSABAFSA-N
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Formula: C27H44O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 94
41.03811,43
43.01738,5
43.05398,145
55.05382,203
57.06939,217
57.0974,6
63.02266,9
65.03826,24
67.05413,379
67.09686,7
69.06997,332
69.10166,9
71.08525,94
77.03776,40
79.05439,356
79.08897,8
81.06993,621
81.10409,18
81.12622,5
81.94201,13
83.04701,5
83.08507,147
91.05414,549
91.10391,14
93.06973,442
93.10588,11
94.07121,8
95.04848,7
95.0853,623
95.1222,18
95.14854,7
97.10098,43
103.05193,30
105.06935,1000
105.10845,30
105.49234,7
106.07185,5
107.06796,7
107.08527,537
107.12354,16
109.10143,281
109.14128,7
109.15662,6
115.05388,30
116.06275,8
117.06934,340
117.10998,6
118.07718,19
119.08512,280
120.08739,6
121.06396,6
121.10038,146
123.08001,7
123.11628,84
128.05984,8
129.06952,59
130.07737,22
131.08555,577
131.12842,16
133.10115,333
133.14642,8
135.11627,89
142.07607,12
143.08491,66
144.09343,63
145.10047,171
147.11713,146
149.13079,48
151.11466,6
151.14796,9
157.10027,41
159.11706,455
159.16625,12
159.18379,12
161.13211,43
171.11569,21
173.13316,74
175.14717,28
179.1758,6
184.12397,8
185.13324,21
187.14909,25
189.16343,6
197.12831,13
199.14898,34
201.15653,7
213.16816,6
214.17218,6
219.20518,6
227.18232,15
239.17517,6
245.22614,7
255.2113,10
257.22439,9

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
65.039,6
81.07156,17
91.05581,611
91.09225,18
91.10633,17
107.04947,9
108.0849,8
109.06801,12
118.06739,45
119.05135,371
119.09303,7
119.10928,5
136.07795,1000
136.12325,30
136.13962,28

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
65.04026,49
77.03979,22
80.05141,6
81.07139,10
91.05535,1000
91.09262,32
91.10593,30
94.04238,13
94.06649,7
101.03988,8
107.0514,102
108.08169,7
109.0681,9
118.0671,17
119.051,114
119.0741,10
136.07789,59

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
39.02335,127
41.03923,41
42.03466,26
43.04142,11
51.02309,67
53.00123,8
53.0395,7
55.01838,34
61.00896,7
63.02386,55
65.03978,1000
65.07039,26
65.09021,8
65.18062,6
66.0477,25
67.04162,9
67.05513,16
75.02402,49
77.03991,479
77.0739,9
78.03494,8
79.018,17
79.05523,45
89.04056,10
90.04668,19
91.05596,838
91.09269,24
93.03388,21
93.05777,36
94.04278,53
101.04174,23
107.05085,220
117.05826,38
118.04221,11
118.06588,34
119.04945,6
119.07211,8
134.06253,13

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
43.01742,14
55.01788,14
55.05402,152
56.04954,10
57.06951,7
59.04919,6
67.05322,18
69.03285,11
69.06944,16
79.05434,53
81.06979,24
83.04855,14
83.08515,104
95.08473,6
97.1012,138
101.09629,5
107.08542,78
124.11182,61
125.09618,59
142.12256,1000
142.16777,43
160.13307,476

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
41.03808,10
43.01729,31
43.05336,21
44.04797,5
45.03293,22
55.01757,73
55.05401,1000
55.08284,43
55.09289,39
56.04943,20
57.03337,27
57.06914,19
59.04866,31
67.05488,37
69.03337,13
69.07011,52
70.0643,6
77.03837,13
79.05429,112
81.07031,105
82.06518,10
83.04972,26
83.08548,138
87.04351,9
91.05366,13
95.08514,12
97.10118,42
101.06003,8
101.09605,5
105.06863,11
107.08498,39
124.11224,20
125.09622,6
142.12206,65
160.1323,6

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
39.0224,49
41.03835,160
43.01727,28
43.05368,42
45.03331,39
53.03841,35
55.01691,65
55.05415,1000
55.08301,40
55.22011,5
56.04909,11
57.06911,6
59.04896,36
65.03882,13
69.03252,7
69.06995,13
72.08016,8
77.03886,23
79.05399,23
81.0695,20
91.05278,21

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
41.03827,6
43.05305,64
55.01671,89
55.05298,20
57.03321,22
57.06887,28
67.05428,42
69.06976,465
69.1014,9
77.03834,48
79.05392,89
80.059,9
81.06992,258
83.0853,160
91.05406,38
93.06975,505
93.10633,7
95.08515,243
96.70038,6
97.10061,8
105.06944,81
106.07459,8
107.04793,103
107.08529,1000
107.12414,13
107.37517,5
109.10225,25
119.08714,9
120.77345,5
121.06623,8
121.10127,362
133.06243,18
133.09886,16
135.07971,13
135.11542,207
135.22279,7
145.06228,12
161.13431,21
163.07471,36

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
41.03805,171
43.05355,73
50.01416,24
55.01687,139
55.05387,333
55.08088,8
55.09311,6
57.03403,9
57.06947,74
65.0392,13
67.05308,110
67.89926,5
69.06969,966
69.10132,14
69.41687,6
77.03828,291
77.40439,7
79.05423,527
79.08874,10
79.28287,11
79.38568,8
79.63356,5
79.86649,19
81.07013,365
81.10466,8
83.08477,82
91.05383,376
92.02323,12
92.34496,5
92.97047,7
93.06955,780
93.12919,6
93.18452,16
93.38414,5
93.86644,7
95.08538,328
95.11572,5
103.05491,43
105.0694,270
106.0783,20
107.01922,10
107.04785,43
107.08537,1000
107.14045,7
107.22296,6
107.29,5
107.3146,6
107.46776,9
108.09206,10
108.33705,6
109.06429,22
109.10014,32
109.35637,5
115.05412,30
119.08279,13
121.10054,327
121.46939,6
123.11016,9
133.10002,83
135.08009,68
135.11697,140
148.12491,20
161.12218,22

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
39.02301,40
41.03829,350
41.06275,6
51.02278,118
51.18701,10
53.03776,49
55.0172,34
55.05404,305
55.72633,6
57.03166,36
63.02133,15
64.03121,22
65.03848,413
66.00857,7
66.04807,14
67.05408,148
67.14542,8
67.55039,6
69.06986,105
77.03847,1000
77.08538,12
77.32181,6
78.0449,29
78.81076,9
79.0542,334
80.06018,6
80.80998,6
81.0694,70
82.09889,7
83.05951,14
89.04079,22
91.05392,804
91.09146,14
92.06192,22
93.06914,146
95.0851,28
95.36217,5
102.04479,23
104.06331,31
105.07048,146
105.33519,5
105.42433,5
115.05406,25
117.06836,14
118.07813,18
119.08464,35
133.09827,26

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
32.04881,5
42.03357,10
57.05703,10
81.06942,8
91.05447,83
107.04919,10
109.06369,16
117.05712,10
119.04927,54
121.06571,21
132.08273,7
135.06808,79
150.09148,1000
150.13796,43
150.15542,40

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 53
32.04903,15
39.02248,8
42.03309,103
51.02411,7
55.01622,9
56.04972,12
57.05661,43
65.03862,7
77.03856,52
79.05509,13
80.06453,10
81.05709,7
81.07002,57
83.04703,7
90.04399,20
91.05422,716
91.09142,21
91.10485,19
91.11497,6
91.14132,5
91.17703,5
93.07004,34
94.04206,20
94.06412,13
103.05391,45
106.06447,23
106.63363,6
107.04905,397
107.08826,7
107.10457,6
108.05667,12
109.06573,94
116.05135,15
117.05749,80
118.04066,24
118.06326,42
119.04949,202
120.0444,19
120.08331,5
121.06418,140
122.09866,8
130.06448,8
132.08002,13
133.08774,26
134.05987,119
135.06775,1000
135.11153,25
135.12912,25
135.29197,6
135.49004,6
150.09148,523
150.13771,13
150.15614,12

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
39.02259,13
41.03859,13
42.03311,133
43.04151,24
44.05009,36
51.02239,66
53.03887,10
55.01734,131
55.05489,7
57.05748,41
65.03879,209
65.06962,5
66.04519,50
67.01779,5
76.97088,9
77.03871,1000
77.07227,30
77.37711,5
78.04503,9
79.05482,129
79.23767,6
80.05018,26
80.06026,36
81.03224,9
81.0575,29
81.06723,20
90.04712,85
91.05445,313
92.04972,60
93.03282,39
93.05628,21
94.04026,68
94.06481,14
95.04919,8
103.05411,35
104.06173,12
106.06538,90
106.93203,7
107.04913,873
107.08881,22
108.0569,37
109.0655,5
115.05366,10
116.04947,96
117.05759,54
118.04114,22
118.06497,68
120.04496,69
121.06625,11
122.06086,10
130.06495,18
132.08096,17
133.05079,13
134.06113,115
135.06702,66
149.08579,18

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
89.03661,18
92.04954,7
106.06475,6
116.05185,22
120.04175,16
125.01505,55
134.06034,39
135.06615,30
153.00981,111
155.02825,7
157.00565,165
170.03645,1000
170.08651,20
170.11894,6
170.45368,11
170.4771,6
181.00622,130
199.0158,352
199.24119,6
199.65344,5
216.017,19
216.04306,172

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 49
65.03899,22
89.03915,34
91.05473,20
94.04093,72
94.06393,10
106.06572,155
106.83718,8
107.04772,66
107.06511,8
108.05661,13
116.04897,75
117.03166,13
118.04651,11
120.04286,33
120.05385,20
125.01541,274
125.70364,7
127.0329,12
129.0105,225
134.05899,413
134.09582,10
134.26319,6
135.06738,491
135.11312,7
136.06893,26
136.9825,6
137.01457,12
141.01326,26
153.00939,372
153.05706,6
153.24756,9
153.40584,5
155.0268,13
157.00471,419
157.03836,8
157.07475,13
157.2687,8
157.40817,6
157.59469,9
170.01019,15
170.03689,1000
170.1031,8
170.18732,8
170.42712,12
170.48271,6
170.84437,11
181.00496,171
182.87134,12
199.02007,37

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 70
39.02243,57
54.0308,27
64.25341,20
65.03796,145
67.04016,53
68.04772,31
74.9979,104
77.03811,411
77.0717,12
78.03547,67
79.05401,142
79.24726,8
79.33015,23
79.39516,7
80.04697,93
80.06168,50
81.05407,38
89.03774,343
91.05308,122
92.0489,91
92.06354,70
93.03342,451
94.04062,292
94.06463,31
94.14306,7
94.8541,11
95.37218,26
99.0001,18
105.0539,18
106.06469,232
106.33635,9
107.04972,363
107.07248,44
107.2413,12
108.0453,77
110.99836,33
116.04718,154
117.03664,60
117.05692,39
117.26725,7
117.31623,12
117.43298,24
117.89647,6
118.03866,37
118.06507,135
120.04531,456
120.07593,10
120.39983,25
120.4379,12
125.01569,479
125.05983,8
125.39572,12
125.69665,9
129.00844,86
133.05,36
134.06004,1000
134.23882,13
134.36387,15
134.83554,21
134.87993,18
135.06724,995
135.13569,13
135.27974,10
135.78135,21
143.02329,30
143.03851,8
153.00956,54
154.01962,19
157.0049,39
170.03891,21

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
68.99716,7
77.03809,6
79.05515,9
91.05489,64
91.25086,5
93.03195,17
95.04711,5
107.04793,147
111.04538,23
119.04946,174
120.06742,17
121.02902,6
121.064,7
123.04372,21
135.04372,466
135.08785,5
136.04982,14
137.02406,8
145.06226,44
147.03961,5
152.06171,16
153.0698,5
155.08822,26
159.07909,5
161.09377,6
165.06792,32
183.08043,46
193.06562,12
194.16334,15
201.08871,7
211.05578,12
211.07394,43
229.08644,1000

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 68
45.05656,8
55.01729,52
55.05223,13
65.03699,25
68.99665,64
71.01198,17
77.0384,40
79.054,54
85.02784,51
91.05381,385
91.09207,8
95.04791,32
103.05535,19
107.04886,1000
107.08969,13
107.1044,12
107.5506,7
107.72743,7
108.05597,21
109.0293,28
111.04318,145
117.06861,8
119.0483,284
119.0711,15
119.18111,13
120.05695,226
121.02829,99
123.04275,21
123.33019,9
127.05115,27
133.06252,25
135.04363,650
135.08662,7
135.53833,6
136.05025,102
141.07122,55
143.07986,5
144.05624,32
145.06342,48
147.04121,10
153.06864,129
155.0458,17
155.08436,17
157.06513,65
159.07856,39
161.09504,38
165.06904,230
165.67031,7
165.79723,8
168.05444,9
169.06422,14
171.04443,14
173.05736,16
175.03938,6
182.06871,9
183.0788,152
187.07615,28
187.58621,5
193.06632,44
195.07912,6
201.09392,16
210.0499,20
211.07624,30
211.11087,6
211.19618,5
212.08086,6
228.07893,7
229.08487,94

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 82
39.02247,16
46.065,56
53.00245,27
53.03871,70
53.37382,5
55.01635,149
65.03841,268
65.06908,6
65.52945,14
66.03248,29
67.05444,18
68.99731,93
76.70296,6
77.03833,775
77.08688,10
79.05364,195
79.07087,16
81.03317,58
83.04787,33
89.03823,29
91.05405,708
91.09132,17
91.20108,13
91.40694,11
92.0618,23
94.04021,58
95.04784,64
95.15849,8
103.05333,22
107.04818,1000
107.0881,12
107.17036,16
107.25547,13
107.29161,15
107.30484,6
107.38869,8
107.4247,6
108.08839,7
109.02688,21
110.03569,23
114.04446,13
115.05405,155
115.31574,6
115.46406,6
116.06082,22
118.04061,19
119.04928,141
119.24331,5
120.05582,60
120.07596,5
121.0286,72
122.95652,19
123.04192,17
126.0423,7
127.05305,100
128.06286,79
129.0759,32
129.09909,6
134.03388,33
135.04271,49
136.04983,33
139.05243,55
140.06346,13
141.07112,84
143.04998,44
144.05988,34
152.06199,127
153.06713,157
154.07491,82
155.0839,50
157.06437,25
164.06016,81
164.69578,17
165.06851,400
165.16101,8
165.62096,5
171.1035,8
181.06525,131
182.07475,93
183.90203,19
185.05855,24
192.05287,28

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
78.03357,6
80.04931,133
108.04423,179
108.08469,7
137.07127,1000

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
53.03829,61
58.02855,17
78.0334,76
80.04965,1000
82.06475,6
92.04968,23
96.04407,7
108.04417,322
108.08402,14
108.09845,12
108.11051,7
119.06039,11
135.05463,10
137.07105,174

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
42.03334,8
50.01537,8
51.02285,97
52.01718,40
52.03047,60
53.03828,1000
53.06675,48
53.0767,40
56.04934,9
58.02837,104
65.0381,30
67.04129,20
68.04872,10
78.03345,355
78.06679,10
79.04109,76
80.04934,939
80.0839,44
96.0434,10
108.04403,13

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
46.02808,9
61.03958,1000
61.0819,15
61.13894,8
61.178,15
61.2096,6
61.85299,9
62.10453,6
74.02363,252
99.01913,80
117.0285,320
134.0555,76

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
44.01275,115
44.03846,6
46.02776,36
61.03949,1000
61.06998,23
61.12807,13
61.27927,8
61.3408,10
61.59647,7
61.63443,11
62.46652,8
74.024,444
117.02796,52

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
44.01273,755
44.02644,58
44.03847,32
44.15844,44
44.23931,9
44.9977,121
45.03327,51
46.02991,136
61.03934,1000
61.25583,17
74.02257,136
74.06649,6
134.09418,165

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
57.0575,20
57.06955,1000
57.09806,23
57.19133,12
57.4232,9
67.05445,9
74.65048,6
76.03928,998
76.08629,16
76.09547,6
76.16824,7
76.24104,8
76.85617,6
109.10053,55
109.12398,7
127.11223,335
127.15992,5
127.79934,6
202.14201,21

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
41.03741,51
43.05459,71
55.05236,15
57.06947,1000
57.09736,17
57.11027,10
57.23903,5
57.24996,6
57.4311,10
58.95761,7
67.05371,89
76.03884,222
127.11327,24

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
30.80555,16
41.03822,1000
41.07138,13
42.07792,20
43.05293,437
43.07753,11
43.4951,16
57.06935,967
57.09958,18
57.16545,19
67.05478,271
70.18885,12
76.03791,48
81.06913,40

Name: VITAMIN K4
Precursor_mz: 276.1230319
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
129.0698,26
157.06449,824
157.13028,18
160.05135,12
175.07529,497
175.12601,17
175.14492,12
199.07533,6
217.08573,1000
217.14122,39
217.18144,8
217.1981,5
218.09057,5
259.09645,24
276.12381,283

Name: VITAMIN K4
Precursor_mz: 276.1230319
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
105.07133,8
129.06978,42
131.08551,6
157.06455,315
157.1119,9
160.05361,22
175.07511,1000
175.12542,43
175.14417,39
217.08526,41

Name: VITAMIN K4
Precursor_mz: 276.1230319
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
43.01732,77
67.05441,22
69.03375,19
77.03838,12
79.05256,14
83.0115,11
91.05474,92
104.06097,9
105.03263,11
105.06978,77
115.05683,10
119.04926,37
119.08441,25
127.05279,97
128.06127,271
128.10282,6
129.06994,1000
129.13018,22
130.07678,11
131.04833,53
131.08521,101
131.11268,7
132.05845,54
133.06596,5
147.0804,159
147.98852,6
157.06485,252
158.07213,5
160.05183,715
160.09982,23
160.11928,12
175.07587,884
175.12549,32
175.1593,5
175.28427,8

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
107.08524,9
187.11124,12
323.20007,6
341.21032,1000

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
83.04917,13
91.05348,12
93.0693,9
95.08524,7
97.06416,63
99.04334,36
105.06912,17
107.08494,209
113.05943,7
119.08485,12
121.06414,9
121.10095,13
123.07999,6
131.08485,9
133.10069,6
135.08007,10
137.09575,9
143.08472,32
145.10019,24
147.07974,12
149.09522,9
153.0907,7
155.08456,8
157.10023,10
159.07916,14
159.11587,6
161.09562,20
163.11082,12
165.09011,9
167.10579,6
169.10064,53
171.07988,7
171.11643,5
173.09554,68
175.11068,25
177.12702,6
179.10581,18
181.1003,7
181.12029,6
183.11645,7
185.13165,7
187.11126,183
189.12718,6
199.11094,6
205.12136,78
209.13216,8
213.1267,8
223.14769,8
227.14212,8
241.15813,9
245.15295,7
259.16784,7
263.17871,7
265.15766,15
277.19408,5
279.17301,11
281.18961,12
283.16789,52
287.17824,7
295.20521,12
305.18921,30
323.19967,49
341.21063,1000

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 132
41.03796,17
43.0172,44
43.05402,6
45.03354,6
55.0173,34
55.05407,37
57.03263,16
65.03818,14
67.05392,36
69.03235,12
69.06902,22
71.04857,59
77.03837,22
79.0535,241
81.03245,8
81.06937,56
83.04895,166
85.02753,8
85.06444,13
91.05356,250
93.0694,146
95.04783,9
95.08469,35
97.06422,340
99.04354,145
103.05358,8
105.06907,297
107.04907,13
107.08499,1000
109.06419,40
109.10041,13
111.04317,26
111.07946,10
115.05442,10
116.06121,5
117.0689,59
119.08501,202
121.06432,48
121.10016,66
123.07988,45
124.11094,6
125.05831,13
128.06113,24
129.06989,34
130.07722,14
131.08511,141
133.06447,19
133.10048,84
135.08023,41
135.11594,12
137.09544,11
141.06922,46
142.07718,35
143.08483,190
144.0562,8
144.09537,7
145.06318,16
145.10034,177
146.10519,6
147.07956,48
147.11603,22
148.08861,6
149.09516,39
153.06873,9
153.09061,5
154.07567,17
155.08526,57
156.09258,13
157.10047,82
158.07192,12
159.07962,25
159.11645,56
160.08883,5
161.09525,40
163.11082,22
167.0849,18
168.09194,14
169.1008,120
170.10827,19
171.0808,10
171.11649,40
173.09553,98
173.13024,13
174.10478,7
175.1118,45
177.12564,13
179.08498,15
179.10689,14
180.0932,9
181.10032,39
183.11689,52
184.12214,5
185.09465,5
185.13195,50
186.13816,9
187.11132,54
189.12771,7
193.09998,13
194.10819,6
195.11555,28
197.09547,12
197.13193,15
199.11171,18
199.14799,10
201.12613,6
205.12118,15
206.10823,5
207.11596,18
208.12265,12
209.13192,20
210.13902,18
211.1102,7
211.14739,8
213.12763,7
219.11325,5
220.12326,6
221.13346,16
223.10917,8
223.14801,15
225.12653,8
227.14259,7
232.12307,5
235.14653,11
239.1443,7
247.14622,5
253.15831,9
261.16315,6
263.17801,5
268.18391,5
283.16716,8
311.07249,5
341.2098,5

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
55.01868,5
128.06597,5
146.08162,26
286.12642,6
304.13977,153
466.19058,5
646.2553,1000

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
74.05987,17
95.0477,5
116.0702,7
146.08129,202
164.0912,5
286.1264,11
304.13924,1000
304.22954,24
304.24944,9
308.12982,7
447.14264,6
466.19149,15
628.24379,14
646.25645,388

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
44.04866,15
58.06497,18
65.03938,12
67.0528,51
70.06511,13
71.01252,21
72.04412,19
72.07992,22
74.05988,62
81.03335,70
83.04854,15
84.04425,55
85.02719,23
85.06368,6
86.06023,27
88.07584,15
95.0487,85
98.05884,16
100.07552,44
102.05556,15
110.06035,42
111.04436,99
113.06074,11
121.05399,6
123.04293,90
128.07097,121
129.05831,7
138.05683,13
141.05553,15
146.08134,1000
146.14605,21
146.15775,6
146.21469,6
150.09051,9
153.09169,6
155.09426,12
158.07895,8
159.06353,7
162.092,7
166.08272,9
178.0868,9
194.11617,6
196.09685,7
198.11147,9
226.108,9
240.12009,6
250.10677,12
268.11703,50
286.12943,43
304.13897,344
304.19487,9

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
60.08083,15
86.09601,38
98.98482,7
104.10729,1000
124.99994,42
184.07385,45
258.1107,638

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
45.03331,20
60.08069,68
71.07316,10
86.09635,226
86.13258,9
86.14564,8
98.98445,15
104.1074,1000
125.0001,265
125.04268,10
166.06346,54
184.07349,138
258.10955,17

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SUHOQUVVVLNYQR-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
43.04131,16
44.05004,10
45.03334,413
45.05733,34
56.04942,49
57.03319,23
58.06492,64
59.07301,27
60.08061,558
60.11069,23
70.06482,12
71.07278,425
71.10463,14
71.11741,15
80.97368,82
84.08036,9
86.09641,1000
86.14531,39
98.98392,596
99.02167,20
104.10685,475
104.14597,16
104.16135,16
106.98967,7
124.99984,644
125.0421,24
166.06285,50
184.0725,15

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
41.03866,213
41.07254,8
43.01717,251
43.37679,15
53.68643,6
69.06921,1000
69.10729,6
69.32965,9
71.04835,515
71.08363,31
89.41127,13
95.0475,34
103.03715,34
113.06144,190
113.39673,7
131.06941,237

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
40.94045,15
41.03847,295
43.01711,905
43.05323,1000
43.08891,7
43.19845,15
48.02641,9
65.03785,133
67.05155,54
69.07026,475
69.24877,9
71.04895,284
71.07073,6
71.37571,43
72.28278,8
103.05433,49

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
41.03732,249
41.05004,14
43.01779,1000
43.04474,21
43.05471,12
43.22816,43

Name: CARVONE
Precursor_mz: 151.1117411
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 66
31.13627,8
31.19253,5
36.02193,5
43.01613,83
44.58203,6
45.03277,372
45.05426,12
45.06826,12
46.02267,13
46.20436,7
50.26009,5
53.0377,296
53.06662,7
55.01786,42
55.05215,54
55.63373,32
57.06867,68
61.23953,20
66.45549,6
67.05362,463
67.52484,25
67.53451,6
69.03222,20
69.06977,45
78.63224,6
79.0549,62
80.05867,52
80.65405,7
81.03304,396
81.06974,242
81.14142,10
81.1501,18
81.36721,26
82.06362,72
82.4143,16
83.06216,10
91.05417,19
91.62641,8
91.73953,12
93.06956,50
95.04957,87
95.08434,351
95.40989,6
98.19267,11
102.29422,7
102.52632,11
102.56854,7
105.07166,44
107.08652,7
107.4536,17
109.02704,78
109.06465,188
109.09921,219
109.26225,8
116.1186,10
121.06408,33
122.08348,50
123.04546,102
123.08013,75
123.58125,17
133.06262,48
133.10093,36
134.07574,91
151.03464,17
151.07528,1000
151.1125,638

Name: CARVONE
Precursor_mz: 151.1117411
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 82
30.53235,9
31.90097,18
37.71392,9
39.02266,447
39.05509,9
41.03974,198
41.42435,23
42.03264,23
42.66806,23
43.01683,681
43.05281,238
43.70935,18
45.0325,204
45.04446,186
45.23072,40
45.98261,56
50.13945,12
53.03863,742
55.05462,845
55.1579,50
55.23846,34
57.06946,954
57.10198,20
57.16816,37
59.62958,59
65.03846,944
65.05567,40
65.06638,14
65.11686,75
66.04534,297
67.05365,967
67.32939,16
69.02936,47
69.06894,152
77.0412,53
79.05379,709
80.06236,201
81.03309,486
81.06774,184
82.37006,35
83.04946,102
91.055,905
91.19449,32
92.05264,167
93.06958,1000
94.0415,365
94.35726,49
95.04916,133
95.08595,769
95.12499,25
96.05476,351
97.06136,345
97.11278,13
102.9948,21
103.05576,229
105.0683,716
105.10727,23
106.0271,152
106.61684,185
107.04888,111
107.35637,48
108.06707,503
108.90686,141
109.04061,151
109.06352,429
109.27725,9
110.07351,348
110.11188,18
112.58131,12
113.37205,15
117.06807,267
121.6114,16
123.05773,147
123.07983,414
123.10532,16
130.07275,23
133.10109,194
133.11554,36
133.13812,16
151.07554,159
151.10869,171
151.12041,111

Name: CARVONE
Precursor_mz: 151.1117411
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 66
39.02274,228
39.05724,5
41.03827,434
41.06284,23
41.88634,15
42.03353,119
43.01818,104
43.0345,38
45.03341,57
50.84066,15
51.02312,295
51.1558,23
52.03087,85
52.04689,9
53.03812,184
53.56949,26
54.04827,69
54.0589,17
55.01633,113
55.05263,167
55.24051,20
62.29637,5
63.02219,59
65.03841,1000
65.06914,23
65.94151,13
66.0209,11
66.03383,108
66.04625,115
67.05405,274
67.07729,25
67.08534,14
67.31941,39
69.10153,6
77.03845,850
77.32131,120
79.05386,555
79.08592,5
81.03254,250
81.06932,138
81.37189,10
82.06437,130
83.04867,175
87.27878,11
87.84385,7
89.03761,184
91.05259,158
94.04051,628
94.07562,8
94.09416,21
95.04961,137
95.08095,10
96.05586,22
96.78946,12
105.06809,71
107.05077,198
108.05643,218
108.07136,88
108.11073,6
110.0703,94
110.17205,21
115.05431,98
115.09292,7
118.38745,58
135.78533,9
143.57502,15

Name: DIETHYL MALONIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)OCC
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
43.01722,1000
43.04321,17
43.05484,64
43.06834,8
43.09245,10
43.15732,10
43.18244,16
43.20297,20
71.67242,16
75.33643,6
87.00696,394
87.05558,5
97.60665,9
115.03909,974
115.10071,22
115.51617,12
133.05123,33
133.29735,6
161.07937,125

Name: DIETHYL MALONIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)OCC
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
41.03641,116
43.01772,1000
43.04326,33
43.05321,211
43.08133,6
43.28943,10
57.07096,40
57.08131,8
73.02608,34
79.05296,73
87.00689,535
115.0414,67

Name: DIETHYL MALONIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)OCC
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
43.01694,783
44.30623,14
65.03792,286
67.04194,118
68.99725,1000
69.36181,59
77.03861,449
87.00927,71
103.04819,579
103.07545,29
103.09323,36
128.06398,419

Name: DIETHYL SUCCINATE
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(=O)OCC
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
55.01624,29
59.04865,35
73.02732,73
73.73748,6
100.9593,7
101.02302,1000
101.07916,12
101.24249,10
101.31245,14
101.90083,7
119.08348,7
129.05395,461
129.09613,8
129.13832,8
157.09838,11
160.04846,16

Name: DIETHYL SUCCINATE
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(=O)OCC
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
45.03134,19
55.01699,251
55.03151,20
55.04581,5
73.0283,635
73.0617,11
73.14827,6
73.29654,5
101.02295,1000
101.0616,20
101.07745,15
105.0678,7
119.08374,7
129.05371,92
160.05186,12
160.09579,26
175.09422,14

Name: DIETHYL SUCCINATE
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(=O)OCC
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
41.0383,173
43.01738,181
43.02966,12
44.99614,311
45.03175,401
45.12645,36
55.01709,736
55.12743,73
55.14998,10
55.1887,9
73.02804,1000
101.02215,37
103.05199,192
105.068,106
105.09627,7
120.08263,23
128.06086,53

Name: ESTRIOL
Precursor_mz: 289.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
40.22542,7
93.06898,47
97.06186,89
100.11171,34
101.06087,25
105.07145,60
107.04949,223
107.08396,82
107.4886,7
121.06535,37
121.73387,9
123.07944,34
131.08243,50
133.06577,65
133.09976,141
133.54321,23
135.19865,13
147.08355,63
147.11874,73
147.74677,10
151.11012,115
157.06343,108
159.07748,234
159.11602,14
159.57217,11
161.09572,40
165.22772,17
171.0766,63
182.0735,29
187.11048,26
197.09878,35
199.57452,12
201.12738,24
211.10912,42
225.12896,45
227.14122,122
253.15745,1000
253.22178,19
253.38072,12
253.67193,8
253.72521,19
255.12567,33
271.17067,201
272.11982,8
289.04707,33
289.18189,614

Name: ESTRIOL
Precursor_mz: 289.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
51.02191,108
51.0365,16
55.01664,112
55.03167,8
67.01744,31
69.06877,78
79.05173,19
85.06584,50
93.07037,90
95.08445,147
97.06381,58
97.08352,6
105.0682,164
107.04904,1000
107.08617,203
107.29595,32
119.08461,179
121.06393,44
123.11418,115
131.04965,71
133.06518,151
133.10147,134
147.08166,213
147.11532,70
147.55323,10
151.44949,13
156.57191,12
157.06291,183
159.07912,312
159.10643,19
160.49631,15
167.08296,82
171.07806,199
177.12769,40
179.08599,41
179.1035,15
184.2412,9
187.11204,46
199.11108,93
203.10467,37
211.11159,136
227.14022,112
231.67071,14
238.13261,19
253.1588,356
253.6091,15
253.66907,12
253.94665,37
271.10006,43
271.16721,107

Name: ESTRIOL
Precursor_mz: 289.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 45
41.03822,46
43.01626,11
45.03351,115
55.01772,53
55.05202,36
67.05385,72
77.03903,148
77.06548,6
79.0534,223
79.33346,20
79.65222,12
81.07187,12
91.0534,47
93.07014,31
103.05188,98
105.07027,166
105.10712,5
105.32684,17
107.04923,1000
107.12234,10
107.1475,11
107.20145,8
107.41022,6
107.94072,9
109.06311,76
115.05684,7
116.06049,25
117.06944,101
119.42139,7
121.06471,144
123.08037,43
123.11454,45
127.0549,26
130.08014,59
132.05352,81
133.06519,213
133.1003,47
141.06701,49
144.05699,38
145.06544,65
155.07983,48
157.06425,66
157.08975,12
184.0862,16
221.10032,23

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
71.06012,139
155.03786,12
189.02654,577
189.07889,23
242.05348,21
259.07992,1000
338.05343,134

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
71.06003,212
71.10533,6
113.01721,13
155.0388,97
172.00063,6
189.02663,1000
242.0527,7
259.07945,27

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
43.02838,21
44.97823,16
54.03367,42
69.04488,5
70.99478,22
71.06012,367
71.09192,7
71.10587,9
85.05153,8
86.00545,9
88.02095,7
102.01229,21
104.98295,6
113.0168,297
113.0713,5
114.02473,6
138.01254,252
138.05596,7
138.07422,5
147.00472,61
155.03853,1000
155.08646,35
156.04784,16
172.00135,26
189.02704,192
189.07861,5

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
71.06012,139
155.03786,12
189.02654,577
189.07889,23
242.05348,21
259.07992,1000
338.05343,134

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
71.06003,212
71.10533,6
113.01721,13
155.0388,97
172.00063,6
189.02663,1000
242.0527,7
259.07945,27

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
43.02838,21
44.97823,16
54.03367,42
69.04488,5
70.99478,22
71.06012,367
71.09192,7
71.10587,9
85.05153,8
86.00545,9
88.02095,7
102.01229,21
104.98295,6
113.0168,297
113.0713,5
114.02473,6
138.01254,252
138.05596,7
138.07422,5
147.00472,61
155.03853,1000
155.08646,35
156.04784,16
172.00135,26
189.02704,192
189.07861,5

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
95.06023,15
96.06771,12
109.07432,5
121.0756,6
163.12354,20
209.12927,1000

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
55.05397,7
68.04911,5
80.0491,6
81.04494,5
81.06986,5
83.05969,8
94.06472,10
95.06034,338
95.1109,11
96.06791,279
96.10576,9
96.1201,9
97.07543,18
105.06889,9
107.07309,10
109.07546,14
113.05922,6
121.07623,71
122.08304,23
122.09556,28
123.09151,6
133.07568,10
134.08325,8
135.09194,21
136.11166,9
147.09139,7
148.09931,8
151.12278,18
162.07836,6
163.1228,163
181.13268,8
182.1175,6
191.11793,15
209.12874,1000

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 49
41.03806,25
42.03332,70
43.01734,7
53.03777,17
54.03384,59
55.04164,44
55.05413,30
56.04948,9
57.03385,8
65.03872,7
67.05356,10
68.0491,209
69.05856,7
71.05008,6
77.03844,12
78.03333,6
79.05409,9
80.04935,23
81.04523,71
82.06529,9
83.05994,32
93.05671,7
94.05211,8
94.06496,70
95.06041,1000
95.09776,45
96.06794,780
96.10563,30
96.11988,29
97.07485,20
106.06425,12
107.05897,8
107.07198,7
108.08097,7
109.07545,25
119.06117,6
120.04209,5
120.08092,9
121.07639,66
122.084,6
123.09149,22
133.0759,31
134.08276,9
135.09214,32
137.06937,6
147.09109,14
149.10701,7
151.12105,7
209.12732,7

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
51.0221,6
77.03859,26
103.05246,5
105.03331,355
105.06922,13
131.04772,7
149.05797,7
177.05487,68
194.07401,17
209.09609,1000
209.1512,39
255.10215,353

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
51.02325,6
77.0387,176
103.05265,18
105.03326,1000
105.07206,38
105.11058,7
131.04961,48
149.05958,7
166.0775,7
177.05375,117
179.08134,5
194.07183,100
209.09604,471
209.15088,12

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.01797,8
51.02206,20
77.03847,1000
77.07178,36
79.05374,9
81.06983,6
91.05395,15
93.06954,15
102.04552,14
103.05445,140
105.0334,455
105.0721,23
121.06451,11
131.04936,27
165.06816,37
166.07724,11
177.05302,6
194.07252,33

Name: NADH
Precursor_mz: 666.1320479
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
136.05982,20
221.08866,17
276.06514,9
302.04203,40
319.06804,14
348.06898,65
398.06076,12
400.01552,19
437.09789,10
496.0419,10
514.0482,79
516.55571,8
630.11962,5
649.10511,1000
649.20595,15
649.3922,5
649.45441,11
649.562,7
649.97665,7
666.06256,5
666.13189,942

Name: NADH
Precursor_mz: 666.1320479
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
97.02746,46
136.06161,56
221.09611,13
222.07696,14
232.08513,12
250.09648,7
258.05566,7
276.06904,8
301.05769,8
302.04385,105
318.02745,9
319.06863,44
320.05177,29
348.07101,109
348.50472,7
348.9904,6
355.11372,7
372.08916,12
398.06385,15
400.01734,15
417.04399,7
437.10225,27
444.09221,9
496.04139,58
514.05268,532
514.15824,7
514.49705,5
514.75052,6
517.06173,6
524.06219,31
535.07071,8
569.14808,9
649.10652,1000
649.2025,17
649.33111,6
649.44455,6
649.48167,9
649.72464,9
649.76543,6
649.89215,7
650.59019,6
666.13568,47

Name: NADH
Precursor_mz: 666.1320479
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 86
41.03825,9
57.03209,12
59.04894,22
81.03151,25
97.02828,280
105.06802,11
108.04322,27
124.03837,13
136.06192,377
150.05494,71
158.05851,30
162.0375,9
175.13133,10
176.06827,9
178.08436,39
178.30723,5
187.05902,8
195.00153,13
203.07816,17
204.06601,62
219.07614,11
220.09489,7
221.09479,47
222.07768,30
226.07059,5
232.08236,16
238.07401,16
239.10527,21
240.06196,18
244.05591,12
250.09159,24
258.05024,35
274.05302,9
276.06574,44
284.03459,31
294.095,37
300.03135,10
300.08687,12
301.05563,41
302.04289,1000
302.13521,12
302.15729,7
302.75393,8
303.58245,9
304.26134,7
318.038,31
318.08765,17
319.0636,17
320.05338,398
320.46622,8
336.04077,8
344.08185,8
348.06812,42
354.069,17
358.05809,7
362.05644,22
370.07339,20
372.02223,8
372.09756,17
374.04174,15
382.00581,7
382.65166,6
390.09602,7
398.00644,6
398.06507,71
398.17464,6
400.0204,265
400.13035,7
401.01498,6
416.0721,24
428.01487,5
434.08271,63
437.09418,17
437.37018,5
448.02681,12
450.59752,5
455.10071,8
496.04776,27
514.05077,596
514.13399,12
514.37069,8
514.61493,5
514.85151,9
515.06435,8
551.13826,7
649.10191,9

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
59.01237,9
78.03354,81
79.04125,8
106.02873,15
108.04419,15
138.05595,1000

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
42.03326,6
43.02861,6
51.02241,9
52.01789,6
52.03017,10
53.03807,18
59.01221,64
65.0384,7
67.0541,10
78.03364,1000
79.04133,181
80.04931,39
92.04924,13
93.05693,13
94.06483,10
95.03676,15
106.0287,65
108.04417,110
109.05205,12
110.06018,12
124.03883,15
136.03887,19
138.05493,938

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
39.02257,8
41.03821,5
50.01472,30
51.02249,190
52.01765,234
52.03027,616
53.03829,45
56.04957,6
59.01245,8
65.03876,9
66.03368,7
67.04146,23
78.03355,1000
79.04146,771
80.04962,64
94.02868,13
95.03661,7
108.04384,13
124.03895,15
138.05473,7

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
65.0389,12
77.03786,13
91.05422,123
103.05426,245
147.04423,1000

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
51.02208,11
65.0383,118
77.0384,195
91.05396,1000
102.04677,11
103.05408,551
103.10772,7
119.0466,9
147.04418,269

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
39.02238,73
41.0384,58
43.01705,11
51.0225,188
63.02282,38
65.03852,1000
65.06912,19
75.02229,58
77.03854,208
91.05415,569
91.09139,9
91.10427,6
101.04006,10
102.04528,11
103.05422,17

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
67.05398,17
93.06845,7
95.08517,1000
123.08019,85
141.09063,20
158.11739,125

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
43.01716,9
55.05401,51
67.05405,274
67.0856,10
77.03686,6
79.05278,9
81.06913,11
91.05389,6
93.06977,59
95.08518,1000

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
39.02185,20
41.03835,213
43.01683,40
43.05288,34
45.03317,8
53.03786,141
55.01746,8
55.05396,964
55.08285,35
55.10858,5
56.05694,12
57.03444,17
65.03857,155
67.05383,1000
67.08556,36
69.06787,5
77.03837,90
79.05314,70
80.0612,49
81.06924,34
91.05293,40
93.06991,108
95.08536,147

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
67.05398,17
93.06845,7
95.08517,1000
123.08019,85
141.09063,20
158.11739,125

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
43.01716,9
55.05401,51
67.05405,274
67.0856,10
77.03686,6
79.05278,9
81.06913,11
91.05389,6
93.06977,59
95.08518,1000

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
39.02185,20
41.03835,213
43.01683,40
43.05288,34
45.03317,8
53.03786,141
55.01746,8
55.05396,964
55.08285,35
55.10858,5
56.05694,12
57.03444,17
65.03857,155
67.05383,1000
67.08556,36
69.06787,5
77.03837,90
79.05314,70
80.0612,49
81.06924,34
91.05293,40
93.06991,108
95.08536,147

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
43.01806,84
43.05358,205
43.06623,23
45.0327,198
45.04718,16
53.03755,144
53.06449,11
55.01744,394
55.04689,5
55.12168,18
57.03273,166
61.02754,76
69.03334,547
69.51676,14
70.23253,12
71.05706,12
73.02716,6
73.13612,8
79.05483,22
83.25414,16
85.02872,1000
85.07874,12
85.20061,15
85.35932,16
85.69853,8
87.04254,95
87.08077,6
87.09056,6
89.02161,39
91.03767,59
91.05713,148
91.07529,19
97.02909,149
99.0415,62
101.02307,272
101.06079,13
103.03673,70
115.03928,54
127.03715,231

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
31.01702,144
41.03775,33
45.0332,828
45.40003,16
55.01759,792
55.05719,19
56.6799,10
57.03268,276
57.61294,34
61.02828,726
61.06008,16
61.31014,39
61.32485,10
68.99954,31
69.03302,1000
69.06483,13
69.28931,23
73.02772,362
81.03289,337
85.02848,744
85.07877,11
97.02845,291
97.06645,9
99.04489,127
101.02293,73
103.05341,136
103.07581,11
122.06922,82

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
41.03762,299
43.01714,1000
43.04641,19
43.41863,12
53.03833,132
53.05184,18
55.01723,123
55.05721,8
69.03266,116
69.26038,70
101.02586,18

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
87.98417,9
105.99535,161
124.00638,1000
124.04913,19
124.1893,5
124.21946,6
124.24306,6
125.00594,10
151.9985,18
170.01315,70

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
42.03287,208
43.01477,39
43.04131,185
44.04809,93
58.26094,15
74.02149,22
105.99598,901
106.03548,14
106.07127,7
106.28,15
106.35776,11
106.46529,7
124.00577,1000
124.04847,26
124.13808,11

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
42.03348,1000
42.05974,10
42.1866,16
43.01613,223
43.0412,773
43.0661,16
43.10259,73
43.24893,73
81.04455,110
105.9962,241

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 197.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
107.04714,12
108.0563,9
122.0371,9
135.04713,6
137.05847,32
151.07533,1000
151.12222,15
151.14164,11
151.32118,6
169.07076,14
182.05622,51
197.06448,8

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 197.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
59.04916,16
78.04809,14
79.05384,19
80.06212,12
89.03773,5
90.04602,17
91.05295,36
92.06312,6
94.0409,12
105.0336,19
106.0402,26
107.0486,90
108.05688,70
109.06559,5
118.04051,11
123.07963,7
135.04266,24
136.05054,16
137.05992,100
151.07556,1000
151.12439,19
151.14094,10
151.21423,7
151.80459,5
167.03327,7
182.05709,30
182.2935,6

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 197.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
39.02057,17
41.03837,25
43.01682,34
45.03207,44
51.02295,51
55.0164,8
57.03994,18
64.0304,12
65.03818,79
66.0473,16
67.05447,22
76.02907,19
77.03835,514
77.07166,12
77.08386,6
78.04608,213
78.07087,6
79.05341,239
79.56239,6
80.0636,7
82.05179,20
89.0385,148
89.39827,7
90.04599,214
91.0538,202
94.04154,88
105.03292,294
106.04121,169
107.04868,1000
107.10444,9
107.24477,8
107.26134,6
107.26993,7
107.35257,5
108.05646,169
108.4066,8
109.01805,24
118.03964,38
121.02685,14
122.03501,109
122.46351,5
123.04191,56
133.02871,19
135.04413,81
136.0513,26
137.05915,99
151.07431,94

Name: LACTULOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
53.0392,6
55.01798,8
57.03263,14
69.0341,18
85.02842,515
85.06297,11
97.02811,129
99.04297,13
103.03732,8
115.03853,21
127.03871,401
145.04975,1000
145.11411,11
145.15758,5
145.43833,6
151.60886,10
157.49088,8
162.07572,12
163.06035,515
163.1081,6
175.05912,6
178.10555,6
259.08164,9
271.07865,13
277.08878,9
289.09401,144
307.0987,9
325.11272,92
342.13849,14
360.15043,30

Name: LACTULOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
43.01778,12
53.038,10
55.01845,19
61.02845,9
69.03303,160
71.04751,30
73.02653,16
81.03311,7
85.02837,1000
85.06296,24
86.03062,14
91.0387,72
97.02834,210
99.04339,27
99.48119,7
101.02237,6
105.03557,5
109.02763,15
111.04437,5
115.03816,40
117.05343,13
127.03904,815
127.08213,16
127.53318,6
141.05408,9
145.04932,699
145.09453,19
145.42948,5
145.69851,6
163.05952,85
241.0691,13

Name: LACTULOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
41.03772,9
43.0169,96
43.05447,29
45.03299,151
45.05237,6
53.0382,84
55.01745,321
57.03279,347
59.01427,24
61.02817,487
61.05737,6
61.1307,6
68.02548,30
69.03323,572
69.06467,8
71.01261,56
71.0485,63
71.06724,5
73.02733,89
81.03337,150
85.02834,1000
85.07875,10
85.3129,6
85.41885,5
85.45098,7
87.04818,23
91.03946,121
97.02819,449
97.06641,7
99.04355,32
101.02207,58
109.02871,80
115.03924,59
127.03868,247
139.03597,21
141.05806,14
145.04881,13

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
126.02061,34
149.12902,6
163.15315,10
173.11409,16
177.1641,10
236.09362,8
302.14323,5
341.28658,51
449.29528,10
466.29884,1000
466.40939,17
466.43382,7
467.30513,7
484.3037,11

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 68
57.06869,8
93.06952,22
95.08229,25
109.09812,13
119.08691,17
126.02121,324
126.06202,5
126.19064,5
135.21091,5
137.133,31
145.09869,6
159.10844,7
163.11341,17
165.12566,19
173.13218,6
177.12688,16
189.1608,12
191.14424,41
199.14843,12
203.18068,19
208.06225,75
215.17932,13
217.15643,5
217.1921,24
219.17284,27
222.08425,14
231.17621,11
236.08907,22
241.19875,16
245.1853,21
248.09609,36
250.1081,36
259.20179,30
260.0913,15
262.11013,27
264.12481,8
274.10561,7
276.12382,62
288.12943,41
290.14046,14
299.26942,16
302.14177,33
302.27362,7
304.15687,19
316.15761,5
318.16962,27
323.27696,116
328.15612,5
330.1428,24
330.16986,11
341.28454,245
341.86181,7
341.9136,7
356.18734,46
358.20419,27
370.20514,65
372.22232,29
424.25754,14
466.29909,1000
466.37902,24
466.40931,12
466.5583,5
466.60203,10
466.65531,7
466.77555,5
466.84361,11
467.16535,5
467.31448,13

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 97
55.0529,51
57.48385,6
67.05439,157
69.02939,5
69.06988,27
71.08256,8
77.03756,61
79.05421,33
81.06981,220
81.9381,14
82.07091,19
83.04687,43
83.08573,40
85.06366,92
85.09863,37
91.05534,56
93.06904,57
95.08434,138
95.28092,9
96.08994,47
103.6977,10
105.06812,100
105.19294,11
107.08551,153
107.12816,5
108.00887,56
109.10006,57
110.07361,28
111.0795,128
111.10394,10
119.08413,113
121.1012,176
121.35091,9
121.41217,5
121.58075,18
123.08303,33
123.11462,65
125.09363,157
125.51236,8
126.02237,1000
126.08137,14
126.22974,7
126.3273,10
126.47967,6
126.53052,10
131.08518,33
133.10267,115
133.12603,12
135.11846,90
143.08408,18
145.10044,33
147.11475,63
149.09379,26
149.13276,318
149.17879,5
151.11177,28
159.11719,13
161.13129,51
163.11306,25
163.14845,85
171.11839,56
173.13125,70
175.14707,63
177.12614,35
179.14274,21
185.12932,84
187.14893,62
189.12674,24
189.16553,169
191.18294,11
199.15288,38
201.1653,13
201.55777,9
203.17975,85
203.20882,8
208.06479,22
213.16501,32
215.17732,96
215.29113,8
219.17325,40
227.17875,17
229.1945,65
231.21234,22
233.19241,15
239.1786,13
241.19113,17
247.20172,32
259.20533,19
269.23543,6
288.12208,25
299.26962,28
302.14365,23
323.27399,104
323.90905,6
325.94534,13
402.34665,22
466.29608,19

Name: VANILLIN
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
65.0379,550
65.06869,8
79.0491,43
91.63467,18
93.03203,1000
93.06836,27
93.09176,6
93.20243,12
93.33261,6
93.41053,14
93.56716,9
110.03593,131
110.49568,12
111.04235,30
123.07878,16
125.05763,426
126.70561,6
153.05441,305

Name: VANILLIN
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
39.02208,54
39.03366,6
55.01586,31
64.02839,40
65.0381,1000
65.06871,17
65.32963,5
82.04185,8
84.06541,42
93.03405,250
93.43403,6
95.0573,5
110.03581,114
110.64961,14
123.59587,8
125.05855,34
138.11416,25

Name: VANILLIN
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
39.02244,228
41.03788,38
43.01605,11
53.03468,124
53.06422,6
64.0302,26
64.78312,7
65.03754,1000
65.0687,14
65.08176,7
65.089,13
65.13879,5
65.17799,6
77.03814,84
77.0626,5
81.03422,128
81.07221,6
110.0369,64

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
43.0173,43
65.03863,18
67.05386,7
82.06632,7
92.04903,34
93.03344,30
110.05932,874
110.099,31
134.0589,14
152.06979,1000

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
42.03361,8
43.01706,96
65.03822,245
65.06878,8
67.0541,7
80.04678,8
82.065,32
92.04901,126
93.03285,245
93.06881,7
109.05208,26
110.05925,1000
110.09905,32
152.06998,61

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
39.02212,80
41.03823,12
42.03262,5
43.01742,198
44.04808,12
52.01713,12
55.04153,12
55.05301,30
65.03821,1000
65.06885,24
66.04536,12
67.04076,65
67.05247,18
80.04913,73
81.05691,23
82.06338,10
83.04692,5
92.04848,59
93.0328,68
93.05624,50
109.05152,92
110.05866,9

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
41.03795,9
60.04391,11
83.06003,24
84.04431,273
101.07066,13
102.05412,20
126.0557,9
129.0669,39
130.05001,1000
130.09284,20
143.07943,5
144.06341,16
147.07708,29
172.06081,148
189.08706,17

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
56.04942,39
60.04397,21
84.04426,1000
84.07863,17
101.07024,20
129.06459,29
130.04989,622
130.09321,11
130.32258,5
172.05549,10

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
41.03829,218
41.18988,6
43.01679,86
56.04953,361
56.0901,7
56.15851,6
83.05911,12
84.04445,1000
84.09334,8
84.27634,5

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
216.08127,7
217.08816,279
217.14334,9
218.09507,922
218.15123,33
219.10398,10
220.11148,11
282.05759,355
282.11963,9
300.06733,1000

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
92.04857,13
189.06906,6
216.07903,12
217.08766,1000
217.14352,42
217.23109,6
218.09537,834
218.15163,31
218.19057,11
219.10277,36
220.10968,5
282.05729,13
300.0648,16

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
65.03762,6
92.04989,10
93.05759,8
189.06905,6
190.07267,5
216.08074,109
217.08789,1000
217.14445,46
218.09521,32

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
86.06116,7
87.0563,14
94.06631,29
120.04602,86
122.09731,7
136.0773,52
137.07286,35
138.0562,15
139.07803,6
140.0727,19
151.08813,6
161.07258,7
162.05709,31
164.1086,11
166.08833,1000
166.15487,38
167.07191,24
179.08447,67
180.0677,27
183.11428,5
207.11853,7
208.09962,937
208.17352,36
225.12651,740
226.11084,64
243.13706,119
296.18958,71
313.2167,114

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
44.04904,5
60.04467,15
67.05542,5
77.03951,5
87.05649,7
92.05074,16
93.03437,15
93.05746,7
94.06592,126
95.04949,9
109.07773,12
111.04579,14
112.03972,12
119.06221,6
120.04581,260
120.08741,9
120.1035,10
121.02944,8
122.09753,25
123.08201,6
136.07782,99
137.07253,94
138.05679,39
139.04144,15
139.07723,19
140.072,15
151.08877,7
154.08684,6
161.07265,9
162.05703,30
166.08866,1000
167.07316,18
179.08378,29
180.06833,25
183.11483,11
184.09914,5
208.09909,81
225.12617,15
226.1104,24

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
41.03885,7
43.01824,42
43.05391,20
45.04478,22
46.02825,5
51.02341,9
55.05315,7
60.04497,23
65.03927,178
66.04716,13
67.04185,14
67.0552,150
68.05007,39
70.02986,7
71.02585,6
77.03945,96
80.05058,70
82.06586,51
83.05025,32
92.05072,355
92.08727,12
93.03447,275
93.0583,196
93.09675,9
93.1094,5
94.03116,6
94.06614,841
94.10323,26
95.05021,45
95.08635,6
105.06945,14
106.0661,7
108.04486,18
108.06965,11
109.05195,5
109.07754,186
109.11795,5
110.06173,63
111.04531,31
112.04161,8
119.06151,57
120.0456,1000
120.08788,42
120.10308,39
121.03113,13
122.09759,9
133.07651,10
134.06038,11
136.07924,17
137.04931,29
137.0724,164
138.05647,214
138.09363,27
161.07472,6
162.05678,16
166.0887,239

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
59.06049,12
76.0398,1000
76.07242,24
76.09576,5
76.32609,9
87.05665,61
133.06281,27

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
42.03341,166
60.09806,11
76.04029,1000
76.05721,96
76.0751,31
76.10238,19
76.21227,19
77.43587,23

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
42.03324,1000
42.05802,83
76.0369,506

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
56.0493,8
121.06479,11
131.07375,7
135.07983,8
137.0599,8
138.06734,14
147.06751,35
149.09554,7
162.06712,11
162.09145,122
163.07576,20
163.09692,6
164.07093,7
177.09102,8
179.09457,87
194.11833,1000
195.10226,14
212.12831,27

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 65
42.03308,23
43.01709,15
45.03431,9
55.01751,44
56.04945,167
77.03863,25
79.05477,16
91.05417,24
93.06944,9
95.04885,6
103.05364,19
105.03441,5
105.06998,29
106.03991,9
107.04791,7
116.06246,8
117.06973,16
118.06441,22
119.07425,38
120.05485,12
121.06427,180
123.0433,93
124.05117,7
129.06759,8
130.06566,48
131.04746,6
131.07297,161
132.04339,17
132.08172,12
134.0713,20
134.09473,11
135.08011,87
136.07582,88
137.05993,65
138.06736,364
138.11157,13
145.06525,6
146.05922,17
146.07261,16
147.04448,29
147.06758,566
147.11392,21
147.13175,23
148.07568,33
149.056,5
149.09574,55
153.091,26
161.05858,14
161.08218,7
162.06754,193
162.09112,1000
163.07521,49
163.09799,25
164.07048,239
165.08912,8
166.08781,6
177.09248,28
179.09385,599
179.1455,23
179.16381,21
180.07578,9
194.11712,635
194.16913,21
194.20695,6
195.09992,18

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 112
39.02245,9
41.03791,26
42.03327,254
43.01688,62
43.38381,6
44.04944,10
51.02235,9
53.00188,13
53.03887,13
54.03369,9
55.01744,743
55.04594,18
55.05725,16
56.04926,78
57.05643,13
58.06369,12
65.0384,161
67.05396,209
67.10564,6
68.99499,14
77.03864,448
77.07189,14
78.04585,126
79.02147,6
79.05367,198
80.05013,18
80.06303,11
81.03201,5
81.05712,35
81.06864,19
83.00722,7
89.03898,17
91.05382,751
91.09138,20
91.1372,5
92.02568,12
92.05969,8
93.0564,102
93.06727,44
94.04014,53
94.06539,54
95.04868,201
96.02161,5
96.07992,7
98.03749,5
102.04653,10
103.05348,191
104.04976,149
105.03265,40
105.06908,86
106.04026,24
106.07736,8
107.01199,6
107.04889,27
108.01767,5
108.04272,28
108.05583,54
108.08069,20
108.52265,5
109.02745,16
109.06425,97
110.07071,7
115.05388,77
116.06041,30
117.06559,15
117.09958,11
118.04142,49
118.06503,387
118.10541,7
118.12245,8
119.04902,231
119.07274,253
119.1043,10
120.05797,29
120.08091,54
121.06431,144
122.07213,7
123.0436,1000
123.08545,27
123.10252,28
124.05016,8
130.06513,217
130.1044,7
131.04837,58
131.0725,161
132.04451,295
132.08002,21
132.10397,7
133.02891,8
133.05226,15
133.06243,12
134.09682,7
135.0795,29
136.07558,323
137.05868,73
138.06751,210
138.11158,8
144.05618,5
145.06652,30
146.03853,11
146.06043,208
147.0443,271
147.06764,327
148.07576,49
149.04623,49
149.09435,5
161.05893,161
162.06787,49
162.09099,262
162.13731,6
163.09883,5
164.07026,91

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
56.0493,8
121.06479,11
131.07375,7
135.07983,8
137.0599,8
138.06734,14
147.06751,35
149.09554,7
162.06712,11
162.09145,122
163.07576,20
163.09692,6
164.07093,7
177.09102,8
179.09457,87
194.11833,1000
195.10226,14
212.12831,27

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 65
42.03308,23
43.01709,15
45.03431,9
55.01751,44
56.04945,167
77.03863,25
79.05477,16
91.05417,24
93.06944,9
95.04885,6
103.05364,19
105.03441,5
105.06998,29
106.03991,9
107.04791,7
116.06246,8
117.06973,16
118.06441,22
119.07425,38
120.05485,12
121.06427,180
123.0433,93
124.05117,7
129.06759,8
130.06566,48
131.04746,6
131.07297,161
132.04339,17
132.08172,12
134.0713,20
134.09473,11
135.08011,87
136.07582,88
137.05993,65
138.06736,364
138.11157,13
145.06525,6
146.05922,17
146.07261,16
147.04448,29
147.06758,566
147.11392,21
147.13175,23
148.07568,33
149.056,5
149.09574,55
153.091,26
161.05858,14
161.08218,7
162.06754,193
162.09112,1000
163.07521,49
163.09799,25
164.07048,239
165.08912,8
166.08781,6
177.09248,28
179.09385,599
179.1455,23
179.16381,21
180.07578,9
194.11712,635
194.16913,21
194.20695,6
195.09992,18

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 112
39.02245,9
41.03791,26
42.03327,254
43.01688,62
43.38381,6
44.04944,10
51.02235,9
53.00188,13
53.03887,13
54.03369,9
55.01744,743
55.04594,18
55.05725,16
56.04926,78
57.05643,13
58.06369,12
65.0384,161
67.05396,209
67.10564,6
68.99499,14
77.03864,448
77.07189,14
78.04585,126
79.02147,6
79.05367,198
80.05013,18
80.06303,11
81.03201,5
81.05712,35
81.06864,19
83.00722,7
89.03898,17
91.05382,751
91.09138,20
91.1372,5
92.02568,12
92.05969,8
93.0564,102
93.06727,44
94.04014,53
94.06539,54
95.04868,201
96.02161,5
96.07992,7
98.03749,5
102.04653,10
103.05348,191
104.04976,149
105.03265,40
105.06908,86
106.04026,24
106.07736,8
107.01199,6
107.04889,27
108.01767,5
108.04272,28
108.05583,54
108.08069,20
108.52265,5
109.02745,16
109.06425,97
110.07071,7
115.05388,77
116.06041,30
117.06559,15
117.09958,11
118.04142,49
118.06503,387
118.10541,7
118.12245,8
119.04902,231
119.07274,253
119.1043,10
120.05797,29
120.08091,54
121.06431,144
122.07213,7
123.0436,1000
123.08545,27
123.10252,28
124.05016,8
130.06513,217
130.1044,7
131.04837,58
131.0725,161
132.04451,295
132.08002,21
132.10397,7
133.02891,8
133.05226,15
133.06243,12
134.09682,7
135.0795,29
136.07558,323
137.05868,73
138.06751,210
138.11158,8
144.05618,5
145.06652,30
146.03853,11
146.06043,208
147.0443,271
147.06764,327
148.07576,49
149.04623,49
149.09435,5
161.05893,161
162.06787,49
162.09099,262
162.13731,6
163.09883,5
164.07026,91

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 231.0264299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
97.02849,1000
97.06679,15
97.08093,12
97.09132,6
98.03277,18
186.07721,8

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 231.0264299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
41.03849,69
43.01747,17
69.03355,89
70.06493,19
97.02926,1000
97.06736,15
98.03095,21
131.08545,11
143.05731,12
176.11134,9
190.10924,27

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 231.0264299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
39.02294,409
41.03847,1000
41.06338,28
41.07229,9
41.16807,10
41.20601,14
41.22832,24
43.01735,54
45.03405,112
56.0506,59
57.03266,157
59.06006,57
67.02922,30
69.03357,407
80.97394,532
81.01093,14
81.04541,148
81.39294,31
94.06474,67
96.0669,71
97.02843,433
97.07078,6
97.39971,27
98.98424,448
99.03545,8
102.92151,19
115.05478,76
144.88632,12
172.08686,55
172.11501,11
189.99406,47
230.62337,6

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
55.01689,43
55.05395,123
69.07053,20
76.03868,63
83.08549,379
83.12054,8
87.04252,11
95.08431,22
97.06552,11
110.09858,14
111.08011,103
111.33509,5
121.06433,12
123.07986,45
129.08901,22
139.07585,122
139.63898,11
140.10775,69
151.07567,13
157.05998,14
157.08644,989
157.13527,19
157.16549,6
157.39783,6
157.46498,5
157.50089,9
157.54976,10
157.63909,6
157.91443,12
157.93187,5
158.01959,7
158.08046,13
168.10299,619
168.16986,14
168.33803,7
169.65732,13
186.11205,473
186.18517,5
196.09764,26
214.07518,23
214.10709,1000
214.16222,23
214.1861,17
214.46635,8
214.77802,11
215.04702,8
232.12357,29

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
45.03349,12
55.01735,38
55.05405,260
55.16295,5
61.02904,14
69.07021,70
76.0397,153
79.05274,16
81.06991,14
83.08575,1000
83.1211,26
83.48713,5
83.95135,6
84.06625,5
85.06316,16
87.07938,22
93.06946,28
95.08503,54
97.10075,22
103.05516,16
110.09587,34
111.08064,141
121.06482,14
123.0807,84
123.10324,6
129.09058,8
138.092,17
139.07483,211
140.10749,40
140.99722,8
150.08959,22
151.07569,107
157.0863,543
157.13412,13
157.24267,10
157.30804,6
168.10407,81
186.10952,15

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
41.03817,181
43.01679,42
43.02449,16
43.05283,9
45.0337,25
55.01749,138
55.05412,1000
55.08235,27
55.09342,24
55.10122,13
55.1683,6
55.52504,11
55.60793,7
67.05495,41
69.06924,220
69.09293,9
77.03896,59
81.07011,10
83.08622,188
87.08107,11
91.05372,14
93.06996,16
97.06611,20
98.09647,12
111.07892,29
169.06827,7

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
55.01689,43
55.05395,123
69.07053,20
76.03868,63
83.08549,379
83.12054,8
87.04252,11
95.08431,22
97.06552,11
110.09858,14
111.08011,103
111.33509,5
121.06433,12
123.07986,45
129.08901,22
139.07585,122
139.63898,11
140.10775,69
151.07567,13
157.05998,14
157.08644,989
157.13527,19
157.16549,6
157.39783,6
157.46498,5
157.50089,9
157.54976,10
157.63909,6
157.91443,12
157.93187,5
158.01959,7
158.08046,13
168.10299,619
168.16986,14
168.33803,7
169.65732,13
186.11205,473
186.18517,5
196.09764,26
214.07518,23
214.10709,1000
214.16222,23
214.1861,17
214.46635,8
214.77802,11
215.04702,8
232.12357,29

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
45.03349,12
55.01735,38
55.05405,260
55.16295,5
61.02904,14
69.07021,70
76.0397,153
79.05274,16
81.06991,14
83.08575,1000
83.1211,26
83.48713,5
83.95135,6
84.06625,5
85.06316,16
87.07938,22
93.06946,28
95.08503,54
97.10075,22
103.05516,16
110.09587,34
111.08064,141
121.06482,14
123.0807,84
123.10324,6
129.09058,8
138.092,17
139.07483,211
140.10749,40
140.99722,8
150.08959,22
151.07569,107
157.0863,543
157.13412,13
157.24267,10
157.30804,6
168.10407,81
186.10952,15

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
41.03817,181
43.01679,42
43.02449,16
43.05283,9
45.0337,25
55.01749,138
55.05412,1000
55.08235,27
55.09342,24
55.10122,13
55.1683,6
55.52504,11
55.60793,7
67.05495,41
69.06924,220
69.09293,9
77.03896,59
81.07011,10
83.08622,188
87.08107,11
91.05372,14
93.06996,16
97.06611,20
98.09647,12
111.07892,29
169.06827,7

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
57.03104,7
57.06881,10
67.05244,10
82.03402,8
85.0652,28
103.07649,14
135.03064,33
152.05648,967
152.121,27
152.14748,6
152.44027,7
254.09958,17
254.12539,1000

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
41.03841,15
43.01765,33
43.02823,11
55.05383,27
57.03201,8
57.06927,36
67.05406,88
85.06355,21
110.03503,16
135.03097,55
152.05676,1000
152.1042,40
254.12355,20

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
39.02164,31
41.03728,53
43.01717,71
43.02793,44
55.02925,27
55.05398,115
56.04945,15
57.0696,52
65.01271,8
65.03708,10
67.05432,67
68.02454,12
80.02454,12
82.03945,21
83.02251,7
85.06329,10
107.03562,6
109.05079,32
110.03429,460
110.07369,7
119.03202,17
134.04475,37
135.03047,1000
135.07434,27
135.09313,28
135.11807,5
152.05667,294
152.10249,6

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
56.04887,7
72.08065,22
74.05946,22
98.09595,9
116.10635,22
145.06482,18
180.10146,6
190.08609,48
208.09706,11
225.1239,43
249.15982,6
267.17173,1000

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 58
43.05311,34
44.04937,15
56.04897,474
56.07771,13
57.03361,6
58.06503,72
60.08007,22
65.03801,5
72.08012,614
72.11192,17
72.12554,19
74.05936,782
74.09286,29
89.03781,26
91.05248,9
93.06928,24
98.09641,362
98.13406,12
105.06903,10
107.05016,13
115.05306,8
116.10676,475
116.1482,17
116.17474,5
117.06844,34
119.04845,19
121.06463,37
122.06016,10
131.04931,7
133.06497,81
134.05972,9
144.05456,9
144.08074,11
145.06465,881
145.11011,32
147.04371,26
147.07898,8
152.06885,23
160.07151,8
161.05967,10
162.0914,99
163.07478,22
164.07106,118
172.07403,6
173.06042,99
178.08688,226
180.10172,82
190.08587,892
190.13857,28
191.07008,6
207.11219,11
208.09712,240
225.12398,252
225.20259,5
232.13151,6
249.15923,13
250.14276,12
267.1708,1000

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 64
41.0378,41
42.03285,20
43.05367,205
44.0129,34
44.0482,12
45.03368,9
51.02165,5
55.05441,8
56.04904,1000
56.07776,33
56.09656,11
57.03228,29
58.06523,99
63.02282,16
65.03825,6
72.08014,255
74.05996,526
74.09294,15
77.03791,79
78.0331,6
79.05422,82
84.0796,40
89.0384,196
91.05394,298
91.0911,7
92.04763,6
93.06973,71
98.09533,25
100.11042,30
103.05441,54
104.06243,5
105.06985,112
106.06479,90
107.04879,234
107.08729,5
115.05423,213
116.04926,77
116.10739,16
117.03369,45
117.05243,12
117.06944,193
119.04874,105
121.06462,109
122.06065,70
127.05463,54
131.04812,24
133.06472,290
133.10842,5
133.12614,5
134.05967,93
144.05559,31
144.08065,15
145.06452,892
145.11068,32
145.1278,22
145.15357,6
147.04428,24
147.0815,8
152.07065,12
162.09034,18
163.07432,7
164.07106,12
170.05985,7
208.09388,10

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
56.04887,7
72.08065,22
74.05946,22
98.09595,9
116.10635,22
145.06482,18
180.10146,6
190.08609,48
208.09706,11
225.1239,43
249.15982,6
267.17173,1000

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 58
43.05311,34
44.04937,15
56.04897,474
56.07771,13
57.03361,6
58.06503,72
60.08007,22
65.03801,5
72.08012,614
72.11192,17
72.12554,19
74.05936,782
74.09286,29
89.03781,26
91.05248,9
93.06928,24
98.09641,362
98.13406,12
105.06903,10
107.05016,13
115.05306,8
116.10676,475
116.1482,17
116.17474,5
117.06844,34
119.04845,19
121.06463,37
122.06016,10
131.04931,7
133.06497,81
134.05972,9
144.05456,9
144.08074,11
145.06465,881
145.11011,32
147.04371,26
147.07898,8
152.06885,23
160.07151,8
161.05967,10
162.0914,99
163.07478,22
164.07106,118
172.07403,6
173.06042,99
178.08688,226
180.10172,82
190.08587,892
190.13857,28
191.07008,6
207.11219,11
208.09712,240
225.12398,252
225.20259,5
232.13151,6
249.15923,13
250.14276,12
267.1708,1000

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 64
41.0378,41
42.03285,20
43.05367,205
44.0129,34
44.0482,12
45.03368,9
51.02165,5
55.05441,8
56.04904,1000
56.07776,33
56.09656,11
57.03228,29
58.06523,99
63.02282,16
65.03825,6
72.08014,255
74.05996,526
74.09294,15
77.03791,79
78.0331,6
79.05422,82
84.0796,40
89.0384,196
91.05394,298
91.0911,7
92.04763,6
93.06973,71
98.09533,25
100.11042,30
103.05441,54
104.06243,5
105.06985,112
106.06479,90
107.04879,234
107.08729,5
115.05423,213
116.04926,77
116.10739,16
117.03369,45
117.05243,12
117.06944,193
119.04874,105
121.06462,109
122.06065,70
127.05463,54
131.04812,24
133.06472,290
133.10842,5
133.12614,5
134.05967,93
144.05559,31
144.08065,15
145.06452,892
145.11068,32
145.1278,22
145.15357,6
147.04428,24
147.0815,8
152.07065,12
162.09034,18
163.07432,7
164.07106,12
170.05985,7
208.09388,10

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
42.03294,7
43.05369,8
70.06442,36
79.05191,9
106.06481,1000
106.1043,28
114.00032,11
114.03873,10
118.06614,12
160.04332,289
160.09257,6
164.05216,17
174.05523,256
188.05841,8
189.06433,6
190.02722,10
191.08214,36
192.04832,323
193.06079,9
211.07117,40
218.02696,28
227.12088,6
246.09211,6
259.09049,10
261.10663,13
287.0815,14
289.10116,8
305.09661,50
315.08027,7
322.1256,7
333.08865,34
350.11884,255

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
43.01774,6
43.05236,13
70.06458,146
74.00392,5
79.05262,26
85.03726,8
91.05282,32
96.04344,20
98.05897,20
106.06479,1000
106.10391,27
106.12883,9
106.14783,5
107.0674,6
113.99999,111
114.03749,48
118.0638,26
121.01067,18
130.06474,7
142.03178,6
146.05826,16
147.01805,6
160.04241,177
164.05231,101
165.06753,25
174.05429,200
187.05557,7
188.05738,8
189.06271,8
192.04791,194
193.06264,17
197.03786,5
206.05207,6
211.07172,34
218.02847,25
218.0529,7
244.08007,5
259.08854,13
261.10312,8
305.09208,12
333.0924,23

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 49
41.03592,5
55.0541,6
68.04879,5
70.06459,69
74.00468,40
77.04006,12
79.05367,124
86.00568,52
87.02538,30
91.05302,81
92.0562,9
94.06481,14
96.04296,9
99.04388,6
101.03914,10
103.05311,6
104.04863,7
106.06469,1000
106.10357,27
109.07525,7
111.01256,5
114.00127,147
114.03697,141
114.07623,5
118.04176,15
118.06472,124
119.04729,20
121.01023,42
122.06286,7
124.01898,7
126.0357,11
128.05101,20
130.06567,18
131.07048,6
135.02551,23
137.04154,17
137.06987,20
146.06003,37
147.027,33
160.04212,29
161.04409,10
162.03624,14
165.06387,13
171.09533,9
173.03288,6
174.0353,10
174.0566,10
192.04748,13
205.04653,5

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
41.03856,6
57.06901,36
74.09656,1000
74.12938,24
91.05368,76
154.03222,11
155.01636,286
172.04308,387
172.09225,7
271.11137,230

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
41.03816,15
57.06943,186
65.03869,27
74.09666,719
74.12927,20
74.15031,6
79.05268,10
91.05432,1000
91.09154,23
91.10479,20
92.05758,8
106.06435,10
108.05725,8
154.03405,16
155.01635,538
172.04412,65

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
41.03842,45
57.0696,106
63.02255,11
65.03826,132
74.09601,24
79.97925,11
91.0542,1000
91.10497,19
155.01394,6

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
57.06941,97
67.05442,22
69.06984,189
83.0855,56
120.08044,489
120.12215,14
125.13219,648
125.17502,23
153.12633,37
166.08595,1000
166.15277,36
272.20051,83
300.19438,31
318.2063,397

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
41.03856,11
55.05455,13
57.06938,260
57.09772,7
57.11019,6
67.05359,28
69.06956,1000
69.10145,44
83.08512,314
83.11981,8
93.06872,6
120.08042,608
120.12173,20
125.13224,384
125.17435,11
131.04893,6
149.05947,25
166.08616,269
166.13569,9
272.19942,6

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
41.03824,121
43.05367,7
55.05374,181
57.0695,113
69.06966,1000
69.10151,44
70.07263,5
77.04,7
79.05324,6
81.0708,6
83.08505,236
93.0698,5
103.05427,41
107.04812,5
120.08042,381
120.12163,13

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
57.06941,97
67.05442,22
69.06984,189
83.0855,56
120.08044,489
120.12215,14
125.13219,648
125.17502,23
153.12633,37
166.08595,1000
166.15277,36
272.20051,83
300.19438,31
318.2063,397

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
41.03856,11
55.05455,13
57.06938,260
57.09772,7
57.11019,6
67.05359,28
69.06956,1000
69.10145,44
83.08512,314
83.11981,8
93.06872,6
120.08042,608
120.12173,20
125.13224,384
125.17435,11
131.04893,6
149.05947,25
166.08616,269
166.13569,9
272.19942,6

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
41.03824,121
43.05367,7
55.05374,181
57.0695,113
69.06966,1000
69.10151,44
70.07263,5
77.04,7
79.05324,6
81.0708,6
83.08505,236
93.0698,5
103.05427,41
107.04812,5
120.08042,381
120.12163,13

Name: FENOFIBRIC ACID
Precursor_mz: 361.1201128
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
Formula: C20H21ClO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
121.02839,21
138.995,42
233.03751,1000
273.06961,10
319.07647,18
361.12134,829

Name: FENOFIBRIC ACID
Precursor_mz: 361.1201128
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
Formula: C20H21ClO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
87.04356,8
121.02841,173
121.07115,7
121.08621,6
138.99464,408
233.03714,1000
361.12251,7

Name: FENOFIBRIC ACID
Precursor_mz: 361.1201128
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
Formula: C20H21ClO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
59.04929,13
65.0384,12
87.04289,6
93.0333,74
110.99942,235
111.03996,9
121.02831,528
121.08588,22
138.99483,1000
233.03704,16

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
337.10832,35
383.15106,1000

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
229.06428,7
248.09361,6
258.12464,14
259.13469,37
267.08022,36
279.08067,9
280.08775,7
281.09344,10
282.10293,14
294.10196,27
311.12775,8
337.10909,676
337.176,23
337.20488,19
337.77947,5
338.0908,8
339.161,16
383.15083,1000

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 93
53.03826,9
55.05404,19
58.06495,33
59.0488,8
62.02334,11
82.06461,35
88.03901,17
102.05502,28
167.07299,15
169.08368,5
177.0443,7
192.08634,8
214.03742,28
217.08857,15
226.0434,9
227.05188,11
228.05684,71
229.06224,30
230.065,12
230.09243,37
231.10563,72
232.11128,44
233.11864,27
238.03684,15
240.08917,12
241.0879,7
243.10608,44
244.11189,67
245.11767,65
246.12846,44
246.92998,6
247.08427,10
247.10839,8
247.13492,18
248.09998,31
251.04765,12
252.05566,73
252.69653,5
253.06553,100
253.4647,10
254.06984,11
256.10906,12
257.12473,28
258.12789,258
259.10014,10
259.13529,611
259.21926,12
259.57548,8
263.04791,8
266.07348,425
266.72279,7
267.08102,1000
267.14085,22
267.16463,15
267.27914,6
267.43254,6
268.08922,28
268.60449,8
270.05755,28
273.11117,13
273.14064,17
274.15075,9
277.06723,23
278.07241,71
279.07947,255
279.60702,7
280.08806,382
280.14857,8
281.09527,360
281.15761,7
282.10322,82
283.11225,7
292.08824,121
293.05622,12
293.09678,7
294.10278,178
294.7553,8
295.11217,16
296.1253,13
302.14089,53
308.07855,13
311.12925,7
320.08303,7
322.08529,104
322.13191,9
335.098,8
337.10985,236
337.27011,7
337.5445,6
337.62249,6
339.15519,6
340.09011,7
383.14681,22

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
141.05641,42
141.42884,8
141.44916,8
159.06753,32
224.08834,115
238.10338,21
239.09093,5
250.11476,17
254.13912,7
264.92573,11
265.98897,8
266.1375,541
266.20122,12
266.2395,7
266.26299,7
266.35291,6
266.45002,9
269.15666,6
280.15468,40
280.3779,23
321.11257,12
352.13633,19
370.15472,53
376.17468,60
394.18995,307
412.19761,1000

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
45.03403,33
55.01768,24
71.05019,24
97.02449,17
111.04451,21
122.04117,15
123.04563,109
141.05756,17
212.09012,45
222.07756,9
223.07766,8
224.09088,717
224.16282,6
224.5436,5
224.62171,9
238.10447,13
254.13947,47
266.13837,1000
266.48926,6
266.59565,6
266.75007,8
267.20419,20
280.15601,79
282.12974,23
290.1366,36
296.15104,17
320.32184,7
334.12471,44
351.12265,9
351.22683,12
352.13479,33
369.14388,29
376.17974,21
394.1845,99
395.78695,6
412.11892,14

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
81.03343,67
81.06771,6
123.04733,14
128.05068,15
177.07235,57
196.06978,51
197.07857,191
204.0847,43
204.11447,6
209.0643,10
212.09251,27
223.08163,121
223.18666,8
223.45105,9
224.05395,13
224.09018,1000
224.16886,7
224.28854,5
224.498,8
224.62692,6
225.09675,25
238.10436,53
249.09583,13
253.12103,16
264.12023,22
265.12952,15
266.13519,42
318.09057,15
319.09793,30

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
141.05641,42
141.42884,8
141.44916,8
159.06753,32
224.08834,115
238.10338,21
239.09093,5
250.11476,17
254.13912,7
264.92573,11
265.98897,8
266.1375,541
266.20122,12
266.2395,7
266.26299,7
266.35291,6
266.45002,9
269.15666,6
280.15468,40
280.3779,23
321.11257,12
352.13633,19
370.15472,53
376.17468,60
394.18995,307
412.19761,1000

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
45.03403,33
55.01768,24
71.05019,24
97.02449,17
111.04451,21
122.04117,15
123.04563,109
141.05756,17
212.09012,45
222.07756,9
223.07766,8
224.09088,717
224.16282,6
224.5436,5
224.62171,9
238.10447,13
254.13947,47
266.13837,1000
266.48926,6
266.59565,6
266.75007,8
267.20419,20
280.15601,79
282.12974,23
290.1366,36
296.15104,17
320.32184,7
334.12471,44
351.12265,9
351.22683,12
352.13479,33
369.14388,29
376.17974,21
394.1845,99
395.78695,6
412.11892,14

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
81.03343,67
81.06771,6
123.04733,14
128.05068,15
177.07235,57
196.06978,51
197.07857,191
204.0847,43
204.11447,6
209.0643,10
212.09251,27
223.08163,121
223.18666,8
223.45105,9
224.05395,13
224.09018,1000
224.16886,7
224.28854,5
224.498,8
224.62692,6
225.09675,25
238.10436,53
249.09583,13
253.12103,16
264.12023,22
265.12952,15
266.13519,42
318.09057,15
319.09793,30

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 78
34.87175,6
36.73031,8
37.72248,9
37.94262,6
38.61768,39
40.2189,19
41.03804,304
41.0896,10
41.1546,38
41.30588,23
43.88414,9
44.39896,11
49.68288,6
53.52884,7
55.0496,7
55.58457,5
57.14981,6
57.4365,5
58.06571,597
58.09556,10
58.27963,38
60.45622,7
60.73753,8
60.8947,7
62.17112,9
64.97951,9
66.10193,22
66.61426,6
67.18837,15
69.0332,1000
69.13913,11
73.03888,542
73.08048,8
75.02178,193
75.17997,9
78.1247,28
80.24271,13
80.40465,7
83.04971,107
83.22698,6
84.04427,148
84.08815,6
86.06008,483
86.08831,12
86.18183,16
86.25926,6
86.39486,10
86.48532,42
86.59522,18
86.6405,5
88.01077,7
91.81615,12
92.6705,5
92.83783,14
96.20583,22
96.38314,26
97.62887,6
97.67351,14
97.80062,11
102.36811,5
106.66629,5
107.56897,5
108.31988,5
108.99359,7
110.48249,44
110.50186,6
112.03743,78
112.21554,32
112.46712,29
116.6097,12
116.89129,6
120.14714,10
120.91125,8
121.87124,7
123.69724,8
124.28924,20
125.89429,8
129.06489,452

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
30.75357,16
33.22948,10
41.03852,1000
41.05118,79
51.28266,30
54.10494,8
55.05483,82
56.01262,755
56.04137,20
57.73182,13
58.06483,485
58.0856,21
58.31424,44
58.48216,15
69.03234,191
69.26342,25
69.27499,43
69.31547,94
69.51234,43
75.02375,144
75.56806,8
84.04404,476
84.08893,13
84.63721,18
85.46719,38
86.05964,138
86.99394,76
98.64779,12
107.0857,12
117.63632,10
119.41811,11
127.20378,33
128.06326,97

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
39.02136,193
41.03869,1000
41.05177,103
41.06702,18
42.03389,439
42.65901,15
48.28696,22
50.83078,7
56.01317,191
58.06476,124
58.08615,7
60.46973,18
66.06803,10
71.23212,20
71.61094,7
116.45216,7
117.06793,8
128.06171,175

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
57.04519,5
82.03918,6
95.06053,367
95.09796,12
99.06624,42
103.03231,16
117.04802,537
117.09009,21
117.10461,17
128.02578,15
155.06345,6
159.06987,1000
159.11759,39
172.0916,39
193.12198,8
211.10101,78
222.08062,8
253.12335,640

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
44.04872,9
54.03394,21
57.04447,40
61.01022,13
78.03675,20
82.04002,37
95.06041,1000
95.09789,43
99.06628,208
100.08597,11
103.03122,37
117.04827,473
117.09041,18
128.02746,25
132.05981,10
159.06997,609
159.11741,23

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
41.03837,31
42.03316,33
44.04908,64
54.03432,89
57.04518,105
61.01094,90
66.03402,6
68.02398,21
68.04899,35
74.00541,6
76.02068,5
82.03994,130
95.06056,1000
95.09787,48
99.06657,89
103.03243,10
117.04813,130

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
57.04519,5
82.03918,6
95.06053,367
95.09796,12
99.06624,42
103.03231,16
117.04802,537
117.09009,21
117.10461,17
128.02578,15
155.06345,6
159.06987,1000
159.11759,39
172.0916,39
193.12198,8
211.10101,78
222.08062,8
253.12335,640

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
44.04872,9
54.03394,21
57.04447,40
61.01022,13
78.03675,20
82.04002,37
95.06041,1000
95.09789,43
99.06628,208
100.08597,11
103.03122,37
117.04827,473
117.09041,18
128.02746,25
132.05981,10
159.06997,609
159.11741,23

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
41.03837,31
42.03316,33
44.04908,64
54.03432,89
57.04518,105
61.01094,90
66.03402,6
68.02398,21
68.04899,35
74.00541,6
76.02068,5
82.03994,130
95.06056,1000
95.09787,48
99.06657,89
103.03243,10
117.04813,130

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
58.06514,56
86.09625,326
86.14563,13
246.01145,6
274.04718,10
319.10403,1000

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
58.06494,491
86.09644,1000
214.04192,6
233.00713,7
239.07743,31
246.01398,61
274.04493,15
319.10285,116

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
44.04908,7
58.06513,1000
71.07195,7
86.0961,333
86.13181,12
86.14576,12
198.03738,6
206.09286,7
210.03733,6
211.04533,27
213.03335,5
214.04207,58
224.05281,9
233.00619,8
238.06956,8
239.07727,13
246.01346,28

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 134
50.89769,13
53.35357,10
54.62246,11
57.0698,79
58.07322,126
65.50436,20
69.77524,7
76.03503,6
80.21159,9
81.06953,20
93.06938,65
93.80121,7
95.05119,9
99.0432,111
106.03628,15
107.08356,86
111.08117,49
119.08526,53
121.06375,32
124.41711,9
132.07784,6
133.06232,28
137.09649,42
141.05071,34
146.32363,10
147.07992,322
149.03004,63
149.05153,13
149.92246,6
150.02325,15
150.75752,6
151.0277,69
151.0719,102
151.10599,6
151.11986,8
153.09171,9
153.26803,16
159.07917,89
159.26646,6
161.08713,59
171.0812,46
171.09922,7
173.09521,124
173.71882,6
177.08689,32
179.10783,16
185.09623,11
185.52604,10
188.73043,8
193.14744,8
195.10788,20
197.09379,12
201.19804,9
202.80803,5
209.11597,61
211.38849,7
213.12525,55
217.08466,17
223.11492,36
225.12517,40
226.77447,11
227.14091,26
235.10762,50
235.17076,7
237.12668,360
239.13829,52
253.12302,87
253.90594,7
255.13407,100
261.12703,86
263.01942,22
263.14307,105
263.4987,28
265.15597,56
265.57277,14
267.13759,78
267.17607,62
267.56119,50
268.11017,14
268.53121,6
269.15118,96
270.70504,9
273.16494,10
275.14077,83
276.49855,8
277.12221,44
277.15737,54
279.171,161
279.73229,9
281.19344,101
287.00826,7
289.15593,76
290.8298,18
291.14292,46
291.17106,75
292.61016,6
295.13001,11
297.1817,105
301.16076,103
301.22032,6
301.47337,6
307.16846,171
309.09955,11
309.18625,219
309.31873,9
309.63636,21
309.7957,8
310.08736,5
319.16774,218
325.17394,37
325.20524,17
327.19475,19
333.17458,10
337.18192,614
337.25173,12
337.28386,6
337.33528,45
339.17544,14
343.18737,103
355.19053,1000
355.27279,16
355.41373,10
355.55947,13
355.59436,9
360.51003,14
367.49822,17
373.20195,738
373.37598,6
373.65841,6
373.99423,20
374.41742,5
385.18435,7
391.49085,11
393.20661,266

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 167
38.88807,8
42.73167,16
43.01684,190
45.03349,55
57.03202,234
57.06052,7
57.07021,121
57.17083,34
59.04935,54
69.15357,27
92.7508,10
95.0859,172
99.04328,409
99.06237,33
99.08288,6
107.08677,255
109.78586,23
113.69388,6
115.07616,122
119.08488,319
119.13148,7
121.066,211
123.08073,419
123.12401,11
125.09482,71
125.29802,13
131.08219,171
135.08176,77
135.23089,18
135.30218,11
137.09638,80
142.41583,25
145.06548,56
147.0798,1000
147.11651,16
147.71399,11
149.09517,120
151.02866,119
151.3735,50
153.09026,57
153.50042,26
155.07039,156
157.05987,114
159.07977,203
159.88111,17
163.07336,26
167.10713,190
169.09913,55
171.08076,146
171.11288,51
171.13556,10
171.29472,11
172.08719,17
173.09921,180
173.13367,177
174.21308,9
175.07646,27
175.10857,42
177.09096,196
177.11787,15
177.13803,8
183.08163,29
184.09082,84
185.09373,196
185.13882,9
186.04771,14
187.07486,304
189.8156,10
193.10318,92
195.08001,34
197.09485,43
199.07588,27
199.11366,11
201.56803,20
203.10589,91
209.09777,35
210.90377,38
211.11459,141
213.12567,43
213.74944,6
215.14199,114
215.92718,15
216.44517,8
219.11613,105
219.1397,12
221.85173,11
223.10825,301
223.1527,6
224.13434,20
225.12907,182
227.11013,13
227.14196,237
228.26824,11
229.09322,6
235.11149,102
237.12719,806
237.45731,25
239.10917,42
239.14403,382
241.15677,85
241.18216,7
242.91748,7
245.0945,53
247.87931,15
249.124,129
251.1035,47
251.14687,44
251.40643,33
253.12303,308
253.15768,167
254.05243,6
255.13376,37
257.32506,21
262.1298,69
262.1748,8
263.10432,105
263.14036,202
267.14328,42
273.15918,139
274.1353,160
275.31534,66
277.12238,26
277.15867,110
278.12765,63
278.17052,92
279.14538,26
279.17596,605
279.23828,7
279.54611,21
280.14504,97
281.15382,53
281.19024,60
283.14892,74
283.18897,13
286.13777,139
286.18489,7
289.14932,19
289.27931,23
289.39753,17
291.17381,336
291.39303,14
292.15044,72
292.18215,12
295.13032,105
295.16791,174
297.18574,135
301.16005,184
301.28637,31
304.14446,139
307.16769,104
309.18392,243
317.90268,36
319.1681,253
319.38512,27
319.47207,18
319.54039,30
320.09985,61
322.02372,18
325.18025,144
327.19766,80
337.1823,209
355.19241,396
361.78517,33
379.17947,11
381.117,10
393.1787,95
393.2123,111

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 135
41.03869,155
43.19858,16
55.01864,343
55.0528,210
55.09303,8
57.26888,59
67.05487,82
69.03227,58
71.01235,95
79.05226,196
79.0828,11
81.07002,144
85.02766,45
91.05273,369
93.06933,517
93.10587,24
95.08428,242
101.38597,17
105.06889,458
107.08614,365
107.27948,21
111.04228,108
117.06915,352
119.08498,573
119.1278,14
120.9189,8
121.06647,500
121.10237,51
121.25155,66
121.78781,78
122.07535,21
123.06085,130
125.06065,58
125.09265,63
127.75697,8
133.0666,157
133.10312,21
135.08008,96
143.08417,90
144.0578,42
144.09196,184
145.10172,303
147.08047,1000
147.10657,31
147.2165,12
147.24193,19
147.31729,17
147.39742,16
147.9259,34
148.08657,115
149.022,136
150.02851,74
151.02476,72
151.27091,20
155.08446,48
157.0987,98
158.07487,173
158.17454,33
158.4535,23
159.07896,995
159.11442,174
161.09592,45
165.06805,86
169.0994,294
171.08199,421
171.11745,79
173.09752,251
173.14162,38
179.08416,190
180.08761,90
183.08181,33
185.05892,119
185.09558,69
187.07189,207
188.03889,16
191.08383,188
193.10431,73
193.19602,14
194.10511,120
195.04055,23
195.07961,33
195.11334,40
203.08335,104
204.09486,82
207.8017,35
208.08618,193
209.09789,156
209.25166,8
210.10219,491
211.11072,59
213.12507,206
215.11334,32
215.59229,30
219.1175,84
220.91557,20
221.09304,110
222.10261,280
223.11204,734
223.17047,15
223.18995,11
224.12201,98
233.09736,173
235.10869,138
237.12675,307
237.18129,9
238.11067,58
238.14314,43
239.14038,96
239.36162,20
242.11682,56
244.13188,157
245.09441,327
246.1054,183
246.6196,13
247.10701,399
248.11706,147
248.16079,56
248.53319,17
248.7195,88
251.1492,28
253.12314,98
258.13962,199
258.20131,14
258.56542,54
259.10624,44
261.12669,226
261.57875,17
262.13705,392
263.14165,218
264.11947,73
277.16165,41
278.13138,177
283.15431,80
286.13381,179
293.16292,47

Name: IRBESARTAN
Precursor_mz: 429.2397355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
195.1488,80
207.09124,422
386.2215,17
401.23214,82
429.243,1000

Name: IRBESARTAN
Precursor_mz: 429.2397355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
84.0802,8
167.15385,6
180.08096,13
190.0653,5
192.07891,8
195.14885,423
205.0752,6
206.08343,17
207.09405,1000
235.09737,30
386.22174,101
401.23285,37
429.2393,329

Name: IRBESARTAN
Precursor_mz: 429.2397355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
77.03808,8
79.05359,10
80.04924,15
84.08031,146
84.11604,6
84.12891,5
112.07509,8
129.04361,10
140.04886,6
151.05358,9
153.06976,27
163.05198,6
165.06993,15
167.07189,14
167.15425,34
178.0664,59
179.07254,42
180.08026,285
180.14988,11
190.06419,91
191.07275,35
192.07849,119
195.14875,88
205.0758,72
206.08345,242
206.13853,10
207.09272,1000
386.2222,8

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
80.04943,60
91.05376,8
94.06497,46
108.08063,43
118.06484,75
136.07519,1000

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
41.03826,25
53.03824,36
55.01717,69
65.03799,8
67.04166,9
67.05421,29
68.04873,31
69.03345,15
77.03739,8
78.0329,11
80.04918,1000
80.08378,40
82.06542,8
91.05413,40
93.05737,73
94.06472,422
94.10124,12
106.06494,8
108.08083,153
118.06515,189
119.04809,6
134.061,5
136.07532,388

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
39.02263,24
41.02522,5
41.03804,116
42.0337,9
43.0176,10
51.02231,41
53.03808,563
53.06675,14
53.0769,10
54.03348,15
55.01703,93
55.05326,8
65.03861,109
66.03385,8
66.04615,54
67.0178,6
67.04115,126
67.0534,103
68.04867,38
77.03823,88
78.03295,60
79.04004,15
79.05332,28
80.04925,1000
80.09622,26
81.06953,6
89.03842,8
90.0465,12
91.05347,63
92.04905,72
93.05633,205
94.06443,65
106.06429,48
108.08095,13
117.05779,20
118.06353,21

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
43.02779,6
44.04898,799
44.07506,36
72.04463,18
86.07182,94
114.066,1000

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
43.02835,85
44.04899,1000
44.075,47
44.08402,41
72.044,18
86.07092,10
114.06635,35

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
42.03265,9
43.0285,157
44.04895,1000
44.0746,30
44.08414,29
44.41966,5
57.04462,13

Name: PHENYLGLYCINE
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGUNAGUHMKGQNY-ZETCQYMHSA-N
SMILES: C1=CC=C(C=C1)C(C(=O)O)N
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
79.05484,59
91.0539,50
134.05988,579
134.25902,14
134.32342,12
134.48856,7
135.04336,1000
135.08688,12
135.28832,26
135.38883,14
135.60305,11
152.04441,43
152.07355,124

Name: PHENYLGLYCINE
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGUNAGUHMKGQNY-ZETCQYMHSA-N
SMILES: C1=CC=C(C=C1)C(C(=O)O)N
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
51.02151,48
58.06366,34
58.19981,21
59.07297,71
71.30225,6
77.03821,268
79.05277,524
79.08856,7
79.10107,12
79.21546,17
79.61238,43
89.04052,60
91.05363,111
116.04915,233
116.34695,15
133.02816,61
134.05921,214
134.10748,6
134.23481,13
135.04427,1000
135.09369,9
135.17022,8
135.37331,10
135.40529,18
135.42912,6
135.45338,15
135.93911,7

Name: PHENYLGLYCINE
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZGUNAGUHMKGQNY-ZETCQYMHSA-N
SMILES: C1=CC=C(C=C1)C(C(=O)O)N
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
51.02197,399
51.04665,6
53.0373,73
53.05169,6
63.02245,42
77.03789,1000
77.0718,17
77.09877,7
77.14423,7
77.19355,7
77.25462,12
77.35544,10
77.51444,7
79.05391,217
79.09102,7
89.03753,113
116.04943,80
116.06976,9
133.02575,23
135.04308,20

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
79.03969,8
80.0491,39
92.04969,12
106.02842,10
107.0604,34
108.04249,6
117.04527,7
119.05744,7
135.05508,1000
135.09884,31
135.14227,6
137.0704,14
181.06109,890

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
78.0334,39
79.04164,51
80.04928,69
92.0484,27
106.02758,8
107.06059,138
108.04408,75
109.04695,7
117.04453,45
120.04414,5
124.04083,11
134.04724,18
135.055,1000
135.09916,33
137.06918,12
181.05911,20

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
51.02237,7
52.01684,7
52.03076,51
53.03838,206
53.06672,5
56.01293,13
63.02266,20
65.03827,19
78.03348,319
79.04151,1000
79.08834,32
79.13231,9
79.44629,5
80.04958,814
80.08397,25
90.03356,36
92.04995,31
105.04454,9
106.02783,13
107.06063,138
108.0437,64
117.04462,101
117.06456,5
120.04212,21
124.04139,6
134.04789,29
134.28336,5
135.05511,108

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
89.03786,6
116.04919,25
144.04425,1000
144.09039,35
144.10784,32
144.13339,9
162.05447,21
172.0395,271
172.09085,6
190.05017,567

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
89.03836,27
116.04928,65
144.04429,1000
144.10758,41
162.05195,5
172.03826,19
190.04943,7

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
39.02243,7
63.02234,28
64.02574,5
75.02359,6
89.03831,1000
89.07404,35
90.03404,21
100.01726,15
101.03782,18
116.04946,540
116.09112,17
116.11872,6
126.03338,8
144.04501,138

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
55.01605,11
65.03769,14
67.0532,16
77.03769,96
79.05294,12
95.04862,160
110.03322,6
121.02856,16
121.08264,5
123.04303,170
125.02262,28
139.03721,15
140.04614,1000
140.09082,13
155.06967,380
155.11723,8
156.10436,5
167.03282,61
181.04918,42
199.05995,65

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
44.99552,6
51.02123,8
55.01674,12
65.0384,86
67.05305,56
77.03789,383
77.0709,8
81.06916,9
82.04156,6
92.02411,18
93.03279,44
95.04801,272
97.02814,26
109.02729,18
110.03587,37
111.04264,16
120.01944,24
121.02831,23
123.04121,34
123.08106,6
125.02251,252
125.05701,9
137.02177,19
139.02719,6
140.04627,1000
140.09178,12
140.10989,7
140.4223,5
148.0157,10
155.07157,12
181.04884,86

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 70
39.02215,62
40.02915,16
41.03764,102
43.01575,32
51.02191,692
51.04894,8
51.0608,8
52.02925,241
52.04395,10
52.89199,8
53.00099,14
53.03767,56
55.01641,209
55.05322,7
55.20633,8
57.03237,21
57.06829,16
63.02219,46
65.03804,812
65.06842,13
67.05395,67
68.02557,58
68.99574,27
69.03227,75
71.0468,7
71.06027,21
77.03808,853
77.07175,9
77.08553,8
77.30918,6
78.04429,8
79.01623,140
79.0512,10
80.02496,43
81.03249,111
82.0405,26
85.02702,14
91.0181,11
92.02327,36
93.03222,115
95.01343,45
95.04987,137
96.01821,31
96.70711,14
97.0278,1000
97.06599,19
97.13409,7
97.24745,15
97.33039,9
107.01118,160
108.018,43
109.02928,53
110.03373,42
111.04226,57
120.0231,20
120.33427,7
121.02814,37
123.00797,38
124.0125,15
125.02257,721
125.0802,8
125.13446,7
125.21724,11
125.26639,5
125.64028,6
125.81951,10
128.05918,16
137.0246,9
139.03788,9
140.04506,35

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
74.02421,9
91.05414,6
92.05956,12
118.06366,24
119.07333,71
148.05997,8
151.05582,15
165.06555,1000
165.11495,12
165.13266,8
166.069,6
211.07265,34

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
80.04668,17
90.04487,28
91.05571,26
92.06069,21
92.34826,6
94.0675,9
106.06254,18
107.04713,6
107.07264,11
117.05695,10
118.04115,6
118.06485,107
118.76165,10
119.07325,596
119.11447,7
119.1432,6
120.05276,7
134.05905,24
148.0629,10
152.03166,17
152.08352,8
165.06615,1000
165.11578,13
165.17442,8
193.06221,9

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
43.04129,19
59.0594,5
62.08815,11
65.03873,34
66.04607,15
67.04086,70
67.05741,5
69.0562,16
70.06387,10
77.03788,71
78.04505,32
80.04964,74
90.04421,27
90.77031,9
91.05427,869
91.08962,9
91.10499,10
91.27753,8
91.33783,9
91.41669,8
92.06163,194
92.09965,5
93.05888,24
102.04619,26
104.04931,284
106.03915,7
106.06482,120
117.05619,124
118.06492,1000
118.10893,15
118.12288,8
118.18715,5
118.28161,6
118.61441,8
118.66739,8
119.07291,789
119.12964,9
119.69717,5
120.25871,6
120.53723,10
144.05908,23
165.06423,9

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
65.03841,21
81.03152,13
90.03362,35
106.03901,7
117.04359,19
118.03997,18
133.05008,19
136.0381,58
151.11204,18
164.03393,14
168.02832,84
168.5989,8
181.0601,1000
181.11248,12
181.26186,7
181.30126,14
181.45981,5
210.0402,71
210.36908,9
210.5808,6
227.06669,147

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 46
63.02224,94
65.03744,141
74.02207,35
78.0449,42
79.03932,37
81.05688,14
90.03301,177
93.25819,10
102.03367,47
102.05473,7
104.04795,148
105.0559,25
105.20328,13
105.4067,15
106.0413,142
106.33253,6
108.04356,29
117.0443,668
117.08647,14
117.62822,6
118.05056,43
119.03465,15
120.04325,50
122.03715,36
133.05148,408
133.31043,5
135.05605,107
135.23935,14
136.04058,98
136.06885,49
136.18972,15
146.0469,70
146.0716,5
163.04878,52
164.03225,150
164.0704,7
168.03032,409
168.07329,6
181.06117,1000
181.11356,20
181.19377,6
181.36621,10
181.38961,8
181.65907,11
181.69861,11
181.91882,6

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 62
41.03718,127
41.05592,13
51.02203,137
53.0376,105
62.29064,8
63.02244,494
63.06366,11
63.21828,54
63.22624,17
64.02866,132
65.03763,405
67.01467,26
78.03292,178
78.04588,331
78.09064,6
78.1581,8
79.04044,376
80.02158,36
80.05048,90
80.06232,176
81.03315,84
90.03332,1000
90.07106,26
90.26677,13
90.59813,25
91.04129,12
91.05498,49
92.03432,55
92.30598,11
93.0325,218
93.05195,8
94.04025,438
94.06024,29
100.11201,31
102.03098,130
103.71878,20
103.88163,22
104.04856,477
104.3603,25
105.03402,268
105.05604,167
105.12845,17
106.04081,276
106.06513,170
106.27653,45
107.0498,313
107.11509,8
107.41019,6
108.05567,128
108.39196,16
117.04393,463
117.30066,14
118.03971,23
120.04292,190
120.26613,22
121.0262,132
122.03694,276
122.07915,7
128.29154,7
134.0595,112
135.29979,11
168.02922,85

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
46.02786,95
70.02672,21
88.03858,524
88.07574,17
88.08791,16
88.25845,34
97.41245,21
99.00798,67
103.0519,38
120.08149,632
120.12398,12
120.14044,10
120.27739,5
131.04766,13
148.52998,14
149.06591,32
166.08669,1000
166.13139,20
166.23888,12
166.30626,6
166.36035,13
166.56609,10
167.69366,7
175.08502,367
175.11303,30
176.06877,64
189.10326,39
200.07068,304
200.09882,42
217.09605,192
218.08104,130
221.09298,283
235.10822,926
235.18677,9
235.45846,26
236.38451,24
245.09311,198
246.07628,417
246.51839,24
247.19283,16
263.10214,190
263.56686,7
281.11362,413

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
44.04822,52
46.0272,56
70.02897,166
77.04055,26
88.03876,346
88.08877,6
88.5901,15
91.05265,34
103.05278,58
103.62464,6
120.08035,1000
120.1214,20
120.13709,14
120.23893,13
120.28684,8
120.29665,9
120.34241,6
120.60563,17
120.68191,13
121.08328,28
130.0614,17
131.04878,65
146.09263,24
149.05982,34
165.52025,17
166.08605,301
166.73993,13
172.07199,94
173.06295,20
175.08682,425
175.15438,8
176.07073,17
176.14631,18
189.09891,9
190.08566,128
200.07039,294
200.11451,6
200.74963,10
203.0805,42
217.20743,10
235.10624,26
235.43568,9
246.08055,29

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
43.0167,159
43.24404,8
70.02811,242
70.0579,7
70.23534,11
71.05896,29
77.0371,128
84.02748,7
88.03922,109
88.07248,6
90.26809,47
91.05375,398
91.09165,9
93.06948,286
103.05414,318
103.08282,10
104.04908,33
107.05141,14
115.0542,19
117.06844,30
119.0726,16
120.08061,1000
120.12304,11
120.14055,11
120.53306,7
127.0526,69
128.05253,60
128.079,11
129.51048,12
130.06449,60
132.20744,6
144.07952,37
147.08975,12
154.06323,73
157.4603,9
172.0731,21
182.05008,19

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
77.0381,11
79.05362,63
86.09462,5
105.03293,31
106.06503,141
107.04931,7
116.04826,13
134.05972,1000

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
77.03808,273
78.03531,32
79.05427,451
79.08892,9
79.10128,6
79.33804,7
79.81368,6
86.09811,26
89.03782,27
91.05197,29
105.0332,629
105.08882,8
105.34622,11
105.41029,14
106.06522,1000
106.1182,39
106.41935,6
107.05843,37
116.04858,261
116.10735,5
117.05676,17
133.05247,63
134.05995,704

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
39.02106,52
39.53856,6
50.01407,23
51.02295,348
51.05898,6
58.06495,30
63.02283,34
67.04029,13
77.03842,1000
77.07201,23
77.23003,11
77.37435,9
78.03273,50
78.04639,22
79.05492,101
86.09748,17
88.49064,16
89.03872,113
90.03352,11
90.04675,25
105.03288,62
106.06457,116
116.04745,6
117.05656,7
117.16185,7

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
58.02864,30
89.03766,5
91.05411,1000
91.09035,23
91.1047,22
91.11541,10
118.06697,9
136.05293,6
136.07301,6

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
39.02277,5
41.03799,7
65.03845,70
78.03439,7
91.05399,1000
91.09015,23

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
39.02234,157
41.03848,45
51.02208,45
63.02261,92
63.56727,6
65.03868,1000
65.06919,23
65.16725,6
65.26265,5
77.0391,21
80.04835,6
89.03658,9
91.05409,470
91.09121,7

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
80.0496,35
108.04425,27
136.03896,1000
136.08381,42
136.10033,39
154.04995,9

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
53.03842,36
54.03357,47
80.04934,1000
80.08376,35
81.03167,8
108.04447,644
108.08463,18
136.03882,768
136.08364,25
136.12545,7

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
51.02301,21
52.02895,18
53.03796,946
53.06667,25
53.08466,12
54.03356,218
54.06143,6
56.04728,9
63.02245,71
64.01774,11
65.03796,8
78.03301,11
80.04913,1000
80.08316,31
80.39201,6
81.05115,9
90.0334,9
108.04446,8

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
58.06507,686
59.07291,1000
76.07529,424

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
42.03328,12
43.04106,8
58.06521,1000
59.07285,91
60.04385,13

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
41.0388,10
42.03333,865
42.05859,18
43.04153,311
43.07742,6
44.04836,33
46.02831,5
56.04937,20
57.05744,20
58.06501,1000
58.09402,30
58.35951,5
60.04438,57

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
94.03989,17
110.03413,40
119.03404,19
137.0453,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
55.02902,130
67.02905,13
82.04003,168
83.02474,5
92.02525,27
94.03985,181
95.22325,6
110.02034,7
110.03471,374
110.07671,7
110.09166,6
110.39925,5
119.0196,10
119.03522,625
119.09189,11
120.0209,28
137.04545,1000

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
40.0178,28
43.02871,19
53.01258,41
55.02916,1000
55.05739,28
55.08314,8
56.01292,19
65.01374,236
67.02878,170
77.01402,35
77.99909,19
82.03967,105
92.02373,229
94.03881,58
110.03503,70
119.0351,105

Name: INDOLE-2-CARBOXYLIC ACID
Precursor_mz: 179.0815015
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=C(N2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
117.05282,6
118.0513,22
134.05756,13
161.0708,1000
161.11845,9
161.15881,15
161.17499,9
161.36057,9
161.71381,6
162.23129,10
179.08188,994

Name: INDOLE-2-CARBOXYLIC ACID
Precursor_mz: 179.0815015
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=C(N2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
79.03977,15
79.05277,6
91.05423,5
104.04777,16
106.06426,18
108.04361,8
120.04563,11
132.06633,51
133.03792,9
133.0741,8
134.05976,6
161.05034,8
161.07104,1000
161.11962,13
161.13742,8
161.67944,8
179.07938,70

Name: INDOLE-2-CARBOXYLIC ACID
Precursor_mz: 179.0815015
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=C(N2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 55
42.37798,9
44.0128,30
51.02169,80
52.02123,22
55.01706,138
63.02098,67
65.03879,216
67.01528,120
67.04595,6
77.03839,476
78.03358,431
78.07242,6
79.04,203
79.05321,294
79.0889,7
79.18475,53
80.04709,132
80.17442,20
89.03772,160
89.35559,36
90.17533,44
91.05369,246
92.04933,232
92.07647,18
93.05734,295
93.09237,6
94.21889,12
105.04789,116
105.22486,29
106.06477,573
106.10353,22
106.22526,29
116.04806,131
116.25343,6
117.04475,220
117.05565,324
117.09696,6
117.33683,7
117.64637,15
118.06679,122
120.04328,250
131.05843,191
132.06677,1000
132.09884,23
132.12623,8
133.03847,214
133.07425,129
133.11595,6
133.19444,13
134.0604,253
144.044,120
161.07005,984
161.16025,50
161.36913,12
162.27998,22

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
42.03301,10
69.04663,6
82.03906,5
96.05557,47
110.03454,46
123.06751,22
124.05047,266
149.04553,74
150.0292,25
167.05602,1000

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
42.03345,149
42.50921,8
45.03315,10
53.01392,61
54.03365,24
55.02891,286
55.04944,10
55.06749,5
67.02833,56
69.00655,24
69.04433,179
69.13586,6
70.02798,39
80.02482,24
81.00695,19
82.03926,64
83.02402,8
92.02591,34
94.04021,210
95.02598,14
96.05643,378
97.03892,7
97.06299,6
97.13857,6
108.04167,27
109.62186,12
110.03454,395
110.07671,5
121.02803,34
121.05126,35
122.03429,47
122.36731,5
123.06495,109
124.05094,1000
124.09216,17
124.1103,18
124.26711,18
124.28901,9
124.54481,8
125.20103,7
125.6803,8
126.02691,20
134.01888,29
135.03023,12
148.72067,9
149.04643,336
149.20403,7
149.47155,10
150.02997,130
167.05645,441

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
40.09986,38
42.03333,1000
42.06854,20
43.01836,31
44.04845,42
53.0135,289
53.06191,6
53.63658,10
53.99493,20
54.02056,99
54.03353,169
55.02847,517
55.06749,11
56.01184,198
57.04516,8
65.01307,79
65.03585,28
67.02916,424
67.06009,18
67.24802,8
67.4171,7
68.01129,33
69.01828,53
69.04446,350
69.29676,8
70.02641,25
79.03008,12
80.02705,30
81.00786,96
81.02952,56
82.46676,11
83.02408,51
95.02284,71
108.04212,150
110.02974,11
110.54789,9
124.05042,145
135.02724,20
149.04718,30

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
43.02913,106
55.02873,36
70.04182,12
97.97093,33
98.03441,86
124.01436,31
126.02961,215
126.62798,6
139.07313,15
140.0452,6
147.07724,20
152.00916,24
155.05575,284
155.09895,5
165.03682,50
183.05166,1000

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
43.02841,350
43.05401,5
44.01195,40
55.02724,224
55.09823,11
56.94221,11
57.04427,49
70.04031,511
70.07222,12
70.26724,9
79.05476,10
80.02547,8
83.02145,66
84.05369,55
96.0189,304
96.03852,13
96.32819,10
98.03394,151
108.01647,62
109.00106,50
123.01833,94
124.0103,66
124.03395,97
124.05432,8
126.02949,1000
126.07335,17
128.04532,73
140.043,55
140.08221,5
151.18414,9
151.58602,36
152.00968,234
155.05649,590
155.75992,6
165.04025,47
183.05123,443

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
43.02848,448
43.05218,22
44.01172,148
53.31336,12
53.33036,26
53.9954,94
55.02876,1000
55.05696,29
55.12974,21
55.20198,16
58.00541,33
58.02885,358
58.06368,13
58.3164,29
67.02868,172
67.12819,36
67.23073,41
69.00652,477
70.04005,275
70.06952,8
96.01755,329
109.00047,84
124.03624,61
126.02725,45
155.05641,112

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
77.03628,8
132.04396,52
160.03972,543
160.10557,7
188.03433,371
188.10476,6
188.15386,9
206.04507,1000

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
51.02363,18
77.03806,11
104.04898,11
132.04404,317
132.08839,6
160.03925,1000
160.08784,25
178.05114,6
188.03315,52
206.04332,26

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
51.02252,63
68.0131,18
77.03866,603
77.07177,11
77.13878,5
90.03115,9
102.0328,30
104.04901,257
104.30375,6
104.32619,6
105.03329,131
106.03761,10
119.01154,12
130.02765,22
132.04453,1000
132.08882,23
132.10497,21
133.02995,6
133.71615,8
160.04118,57

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
89.03811,7
117.057,8
130.06501,10
133.06537,9
160.07588,1000
160.12313,28
160.1576,9
161.08039,8
206.08076,166

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
79.05491,8
90.04749,8
103.05456,5
117.05694,56
130.06449,31
132.04727,6
133.06473,32
145.0524,69
160.07566,1000
160.12319,29
206.07852,9

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
51.02147,10
52.01726,6
63.0233,21
64.03057,14
77.039,127
79.05396,26
89.03847,94
90.04634,126
91.05439,24
101.03697,20
102.04329,16
103.05414,157
104.04922,65
104.27525,5
105.07029,8
115.04323,11
116.04826,60
117.05718,1000
117.09791,23
117.4604,6
118.04082,53
118.06269,30
119.03537,20
126.03124,6
128.04864,29
129.05659,12
130.06462,55
132.04218,24
133.0646,96
134.06588,7
144.04467,10
145.05184,320
145.46735,8
146.05916,26
147.06551,12
149.047,7
160.07708,71

Name: ANDROSTERONE
Precursor_mz: 291.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
45.03158,10
67.05465,11
79.05416,5
81.06958,28
83.08626,13
86.09617,9
93.06905,11
97.06353,14
105.06797,8
107.08432,39
109.10004,21
111.11413,10
117.0693,5
121.10054,14
129.0713,7
130.07732,9
131.08152,10
133.10086,36
135.11591,74
145.10193,77
147.1167,89
149.13307,15
151.1108,5
157.09897,7
159.11857,20
160.07414,10
161.13268,80
163.10869,9
173.1334,42
175.14906,30
185.1344,16
189.16534,9
191.14044,16
199.14908,132
201.16582,15
213.1637,25
215.17918,89
217.15612,6
227.17949,8
255.21146,879
255.26857,15
255.74636,9
273.18575,5
273.2217,1000
273.28342,20
273.30621,12
291.11296,9
291.23049,43

Name: ANDROSTERONE
Precursor_mz: 291.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 87
43.0177,8
45.0328,54
55.05457,47
67.05358,53
71.0479,20
77.03801,46
79.05345,37
81.06998,125
83.08487,85
89.06033,17
91.0535,25
93.0689,105
93.4648,6
95.0846,110
95.17235,5
97.06363,12
97.10091,16
99.04244,23
99.08026,17
105.06936,109
107.08469,180
109.1013,95
113.09521,17
116.27957,5
119.08562,93
121.10123,115
123.07955,8
123.11791,6
125.09536,24
129.06795,5
131.08646,20
133.10037,220
135.11656,316
135.30079,7
137.09629,29
137.13279,10
139.1129,24
143.087,8
145.10081,382
145.69776,11
145.81102,6
147.11669,520
147.38878,8
147.57439,6
149.13266,92
151.11143,21
157.09937,53
159.11698,305
161.13202,379
161.18145,5
163.11046,27
163.14716,16
165.12521,11
171.11317,9
173.13277,124
175.14625,38
185.1318,113
186.13828,10
186.31316,8
187.14458,48
189.16318,48
191.13887,10
197.13179,12
199.148,553
199.20144,14
201.1616,6
203.17898,13
207.17137,6
213.16342,111
213.79294,6
215.17909,415
215.24588,8
215.62762,5
217.15709,12
227.18062,22
230.09338,18
240.19616,6
245.07302,25
245.10474,18
255.21083,1000
255.27206,15
255.42182,5
255.67178,5
256.211,5
263.08201,6
273.22224,90
274.21707,7

Name: ANDROSTERONE
Precursor_mz: 291.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 108
38.96212,13
39.02234,25
41.03807,124
43.01653,94
43.05412,30
43.80712,7
51.02308,13
55.0543,231
57.06902,27
67.05445,430
67.08576,14
67.46482,5
67.8478,7
69.06997,161
69.24059,9
71.04928,67
71.15284,8
77.03873,65
79.05425,613
79.0807,12
79.10143,10
79.29911,10
79.37031,7
81.06933,752
81.11643,11
83.08524,103
85.06109,13
91.05402,821
91.09107,18
91.10484,13
91.22234,7
91.56303,8
93.06969,1000
93.12188,12
93.14107,8
95.08545,315
97.41595,6
104.06242,5
105.06959,873
105.10783,14
105.13566,10
105.99818,13
107.08512,366
107.12416,10
107.14034,6
107.44337,9
109.10139,116
115.05384,123
116.0631,61
117.07008,229
119.08515,339
119.12759,9
121.10028,131
121.14422,6
128.065,13
129.06882,55
130.07857,48
131.08548,416
131.73907,11
132.09156,24
133.10127,480
133.14599,9
133.51226,6
133.61676,6
135.11671,148
135.88642,9
136.07792,9
141.0682,31
142.07718,49
143.08616,264
143.12834,5
144.09274,7
145.10137,207
145.20394,7
145.3122,6
145.3541,7
145.46709,8
145.52203,17
146.10193,12
147.1177,336
149.09371,12
149.13201,43
153.19034,11
157.10174,235
159.11749,203
159.88945,7
161.1313,91
169.09882,31
171.11401,93
172.12386,57
173.13335,92
175.14719,31
176.58275,6
183.12039,17
183.14402,11
184.12455,60
185.13314,131
186.14279,24
187.14584,58
192.06665,5
198.14365,14
199.14883,179
203.04123,9
213.1622,30
225.16575,25
226.1695,13
231.10546,33
255.20714,17

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
65.03868,9
91.05393,1000
118.06533,7
136.07571,304

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
65.03844,35
77.03846,14
91.05388,1000
118.06544,6

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
39.02252,66
41.03808,48
44.01266,50
51.02233,82
63.02277,64
65.03847,1000
77.03849,57
89.03893,6
91.05404,875

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
41.03786,9
56.04923,68
84.04433,1000
84.0788,19
84.09528,10
86.45629,6
130.04977,191

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
41.03831,128
41.20666,7
56.0495,443
56.07796,6
56.1456,8
70.06489,28
74.02445,8
84.04435,1000
84.07884,20
84.10424,8
84.24756,7
84.64584,9
84.81317,8
86.0599,16

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
41.03749,263
41.05324,12
42.04296,180
43.01803,32
55.01614,42
56.04961,1000
66.03424,95
84.04401,496
84.06282,39

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
39.02237,9
60.07601,24
65.03782,67
80.04902,1000
80.09625,7
80.12185,15
80.14906,7
80.16505,10
80.23619,9
80.40124,7
80.70687,7
81.05398,12
90.03388,73
90.16052,7
93.03254,80
108.04407,487
108.17851,6
119.03522,92
120.01841,6
120.7275,6
121.02835,930
121.0693,17
121.08653,14
121.11342,9
121.41571,7
123.09853,10
126.07686,36
136.03876,284
137.07743,24
154.0497,700

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
44.01186,14
53.03809,120
63.02275,11
64.01776,14
65.03823,177
77.03758,11
80.04913,1000
80.08359,18
80.09628,10
80.38897,5
81.03324,9
90.03402,108
91.03882,11
92.02354,20
92.04218,13
93.03273,96
95.04908,14
96.04225,5
108.04382,47
119.03541,39
120.02062,32
121.02771,409
121.07111,5
121.09825,6
121.18247,5
121.43433,9
136.04043,18
154.04776,13

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
39.02221,317
39.05494,10
39.07448,7
42.04129,10
44.01116,74
53.00012,6
53.03791,1000
53.05223,59
53.07706,16
53.1429,9
53.15421,10
54.0333,51
60.00821,23
63.02258,443
64.01773,217
64.02999,108
64.76187,7
65.02588,99
65.03834,934
65.06893,18
77.03678,45
80.0494,912
80.08375,14
81.02904,38
81.05188,45
91.04226,146
91.07173,29
91.48131,8
92.02473,225
93.03282,46
93.52175,8
119.03452,101
121.03021,50

Name: PIMELIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
83.0498,91
123.07898,79
139.07353,92
183.06379,1000

Name: PIMELIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
41.03811,1000
43.01614,303
79.42903,34

Name: PIMELIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 1
39.02243,1000

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
55.0529,474
55.07819,9
55.09303,15
55.1343,8
56.06189,10
59.04757,87
59.29428,7
69.06943,12
74.05716,33
79.05341,67
83.08485,1000
83.10935,21
93.06997,127
93.08871,10
93.11218,7
95.0834,146
95.11112,7
105.64558,9
111.07953,207
121.0638,26
129.09246,59
139.07326,156
139.11743,9
139.13753,5
157.0385,55
157.08531,497
157.15081,6
164.10861,11
175.01637,26
175.07622,37

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
42.03267,159
42.04579,12
44.04989,157
44.06465,16
55.01703,155
55.05343,1000
55.08248,28
55.16011,34
55.29358,16
55.32798,18
55.43918,16
56.01249,31
57.06844,97
68.01196,83
69.0665,45
69.26643,13
72.04394,197
79.05506,148
83.08458,987
83.51086,15
95.08634,46
145.07426,43
160.10089,28
175.09009,120

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
41.03824,798
45.03286,363
55.01759,1000
55.05265,973
67.02858,534
67.05352,393
69.06997,95
73.04678,185
78.02999,296
90.03321,294
116.05156,257
131.0588,639
131.70927,54
159.09567,163

Name: HOMOVANILLIC ACID
Precursor_mz: 205.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
44.04935,417
81.06929,257
95.0843,687
95.12126,21
97.10065,389
107.32009,91
125.0961,635
169.15912,168
187.08739,604
192.27448,83
205.05062,1000

Name: HOMOVANILLIC ACID
Precursor_mz: 205.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
55.05252,354
61.00824,175
69.0704,380
69.08384,63
72.08083,544
132.08152,350
137.08391,280
144.09276,537
146.06883,1000
149.05583,516
149.08165,37

Name: HOMOVANILLIC ACID
Precursor_mz: 205.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
41.03801,963
41.11252,149
55.01705,329
91.05488,496
131.06558,1000

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
32.04886,8
43.02856,31
57.04473,1000
74.07105,449

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
43.02872,72
57.04471,1000
74.07117,24

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
42.0208,34
43.0287,1000
43.05423,23
55.02838,24
57.04464,457
57.07363,10

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
41.03814,49
43.01831,28
53.00172,16
58.0729,44
59.04806,23
65.03817,41
67.05447,9
68.99921,63
69.03395,40
69.05243,24
69.07009,32
69.31829,5
77.0381,16
79.05327,13
79.42917,12
83.04696,38
83.08381,39
87.22675,10
91.05564,24
93.03235,17
93.06937,109
95.04768,66
95.05738,61
95.08394,64
97.0288,22
97.06327,36
105.06862,29
107.08355,40
107.17223,7
109.06512,47
110.03395,32
110.59912,8
111.05675,33
121.0286,20
125.05953,1000
125.09337,35
125.14109,6
125.24443,10
125.43442,9
125.63305,9
125.76551,11
153.05413,740

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 53
41.03885,431
41.06337,7
43.01801,361
43.05414,73
43.07073,17
45.02129,174
55.05459,256
55.09337,8
57.06885,161
65.0387,360
67.05299,353
67.07874,9
67.18259,26
68.99784,203
69.03317,326
69.067,48
70.02693,107
77.03956,238
77.0564,12
79.05412,155
81.0694,105
81.37021,30
82.04072,190
83.21739,54
83.59063,53
85.02854,82
85.04358,8
85.16107,61
87.38264,8
91.05468,290
91.08449,7
93.0323,20
95.0474,188
95.19274,52
95.25675,8
95.34745,15
96.08007,39
107.08437,39
110.03646,129
110.12849,27
110.40316,13
111.07993,123
112.09512,87
120.09427,65
125.05985,1000
125.10269,40
125.11914,24
125.16639,24
125.28666,16
125.46175,23
132.56132,10
144.43809,22
153.05282,41

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
39.02283,509
39.04636,12
39.0858,9
39.56141,95
41.03861,853
41.259,41
42.03303,446
42.04647,42
42.1318,9
43.01655,221
43.4295,56
45.03363,331
53.00189,265
53.01647,37
53.03836,314
54.046,251
55.05211,129
59.68318,9
64.02864,128
65.03903,650
65.05758,28
65.07751,11
67.05466,286
69.03242,245
69.12327,72
70.24132,41
71.01234,66
77.03827,1000
77.0747,21
80.97293,63
81.03472,124
81.05569,86
81.18225,37
82.1998,72
82.42994,25
84.92824,9
92.05926,58
121.26297,120

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
86.05943,7
132.08043,10
142.06376,6
160.0758,1000
177.1018,7
201.10077,8
202.08648,56
219.11252,40

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
86.05973,5
105.06853,13
115.05439,47
117.05786,25
132.08125,67
133.06487,14
142.06441,19
143.07513,8
148.07637,6
159.06709,15
160.07577,1000
202.08566,10

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
43.0169,13
44.0479,6
51.02202,7
54.03358,17
55.01704,46
63.02225,23
65.03893,74
66.04542,14
67.0415,81
77.03846,115
78.04571,13
79.05347,135
89.0378,57
90.04676,10
91.0545,59
94.04036,23
103.05445,123
104.04966,33
105.05581,24
105.06974,282
105.10823,8
105.12484,6
106.06422,8
107.04753,14
115.05414,1000
115.11006,30
116.0496,115
117.05728,635
117.09819,19
118.06282,7
119.03533,8
119.04809,8
120.0438,13
130.06543,146
131.04863,31
131.07221,49
132.04781,15
132.08061,206
132.12485,5
132.20635,5
133.05428,133
134.06116,8
140.04996,26
141.05647,39
142.06464,116
143.04927,23
143.07233,102
144.04557,21
145.05089,13
148.10745,13
154.06295,9
158.05999,28
159.06741,347
159.11593,6
159.13464,8
160.07591,231

Name: BETA-PSEUDOURIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PTJWIQPHWPFNBW-GBNDHIKLSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
82.02875,127
92.04742,28
110.05941,29
113.0345,39
120.04163,17
125.03441,741
125.07675,19
125.32227,32
130.06755,39
139.04833,79
146.02141,7
148.03929,60
151.04904,22
153.06161,23
155.04473,822
155.0929,11
155.28275,11
155.30501,10
155.41329,9
158.05915,27
163.05031,64
166.0507,112
167.04452,219
179.04391,494
179.09891,7
179.53169,13
179.81115,7
181.06197,57
191.04732,511
191.11363,5
191.24544,6
191.41764,14
197.05568,36
200.0902,20
203.07984,8
209.05545,1000
209.1152,7
209.13085,7
209.1812,17
209.23696,11
209.49814,16
217.09526,34
227.06194,12
245.07571,109

Name: BETA-PSEUDOURIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PTJWIQPHWPFNBW-GBNDHIKLSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 66
45.03362,76
54.03338,28
55.01641,71
61.02765,36
68.03809,109
68.04781,91
68.07107,7
69.03527,36
80.04702,50
82.02877,343
82.06441,56
82.09979,11
82.23768,12
82.42506,21
84.04432,264
85.03069,11
92.04938,117
92.07042,8
96.04227,28
98.41663,7
100.39131,11
105.0337,24
108.04465,52
108.20403,23
110.06044,100
110.0821,10
112.04078,217
120.04591,80
121.02848,37
124.04135,65
125.03446,1000
125.0923,14
125.2057,8
125.27963,5
125.45982,6
125.49316,8
130.06789,6
136.04044,34
138.05434,107
139.04806,204
139.13728,8
146.61781,9
146.65568,33
148.039,676
148.08567,10
148.28024,12
148.4072,8
151.04908,223
151.07328,21
155.04564,990
155.09397,10
155.26171,11
155.31834,8
155.58661,8
163.04961,532
163.10277,10
163.29192,5
163.40609,11
166.04917,209
167.04599,425
179.04569,388
179.34966,5
181.05777,36
191.04466,316
191.48494,10
191.64605,5

Name: BETA-PSEUDOURIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PTJWIQPHWPFNBW-GBNDHIKLSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 66
41.03843,75
42.03307,112
43.01671,89
43.45937,17
44.01268,55
44.04944,61
53.03771,318
53.06464,8
54.03381,685
54.0794,6
55.0181,634
55.03964,80
55.05478,16
55.07022,6
55.28743,27
56.04984,405
56.0779,7
61.02814,133
63.02257,52
65.0389,152
65.05517,15
67.05317,103
68.04886,521
68.07996,12
69.03226,12
70.53001,10
77.03834,81
78.03306,78
78.05252,7
80.04939,274
80.06536,18
80.09645,6
82.02903,1000
82.06641,85
82.29757,13
82.31648,52
84.04429,699
84.08504,10
84.14467,6
85.02844,118
85.05326,9
92.04792,110
92.22943,8
93.03453,50
93.52203,15
96.04351,403
96.07867,7
105.03246,45
105.52108,27
106.02815,56
107.05774,53
108.04237,134
108.32727,26
110.02258,70
112.03672,85
115.23663,24
115.65872,44
120.04257,135
121.02802,50
125.03391,137
127.05084,40
130.0669,74
151.05288,175
155.04593,177
163.0499,115
166.05053,56

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
91.05276,7
105.05739,16
118.06602,20
146.0603,1000
146.10547,16
146.39969,5
192.06498,207

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
91.0527,13
102.03138,13
103.05548,16
117.05928,39
118.06446,83
119.04833,75
146.06021,1000
146.10531,17
146.27788,7
147.06487,23
147.15954,6
150.05604,8

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
39.02186,21
51.02319,14
65.0385,387
65.06927,8
75.02298,15
77.03868,200
78.04549,49
89.03746,12
90.04695,55
90.83668,10
91.05436,1000
91.10513,12
91.11508,5
91.44809,13
91.51686,7
93.03446,52
93.49385,11
94.04042,6
101.03735,223
101.47722,13
102.03505,65
102.04584,39
103.04093,51
104.04866,22
104.06057,15
105.05652,18
106.02938,12
116.04929,38
116.06235,7
117.05703,428
117.16279,7
118.04009,10
118.06562,424
119.02412,10
119.04925,313
119.09193,6
128.04829,178
145.05205,49
146.06067,511
146.10884,8
192.06511,32

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 302.1234259
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 55
69.03244,72
71.01239,96
73.02892,46
85.02821,427
85.35478,36
89.02104,53
95.01325,51
97.02751,74
103.0371,33
109.06446,587
109.1033,11
109.1205,9
109.19318,10
109.88045,10
112.04093,79
113.02179,175
113.30133,9
121.06455,240
126.08973,71
131.03353,19
133.06432,390
133.09398,17
133.3626,9
141.01821,1000
141.05345,26
141.51729,10
147.08151,31
158.04545,29
158.60487,13
159.02857,960
159.07543,16
159.46376,27
159.49442,8
159.57335,9
159.64371,24
160.65505,14
173.05719,84
175.07498,233
175.16591,6
176.41211,15
177.0366,98
177.28547,15
194.06531,455
194.1081,7
194.13246,7
203.06675,112
203.09724,6
205.08541,35
213.05344,120
231.06518,327
249.07792,317
249.13594,9
249.20117,16
249.44866,11
302.12214,90

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 302.1234259
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
45.0326,85
57.03389,127
68.99663,123
71.01205,61
73.02765,101
75.0427,109
85.02883,709
85.06305,8
95.01361,573
95.10804,23
95.44382,10
96.85663,22
99.00696,31
99.05537,23
101.02246,13
103.03795,170
105.0682,94
109.0656,948
109.10043,29
109.1205,15
109.32023,41
113.02405,511
113.0611,9
113.07599,7
113.33049,16
114.02989,16
119.79043,27
121.20555,22
122.02568,87
131.27629,15
131.29579,14
133.06281,88
141.01853,1000
141.05467,26
141.24873,19
145.06976,14
147.49029,64
158.28557,30
159.02751,155
173.05764,329
173.12767,10
174.06627,40
174.09715,12
175.0716,131
176.05368,121
185.06098,183
202.57054,68
203.0692,72
213.05181,197
231.06175,140

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 302.1234259
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
45.0333,739
45.0599,18
45.27843,8
55.01632,223
57.03468,316
67.25711,60
68.99589,109
71.01357,340
71.0447,12
73.02813,1000
73.05938,27
81.06667,31
83.01201,148
84.23164,8
85.028,531
85.0583,11
91.05226,80
93.52873,26
94.04022,34
94.42825,66
95.01212,798
95.04705,6
95.23262,22
95.28429,26
95.44382,12
96.38988,8
97.02818,71
97.30022,7
99.00726,149
99.05191,11
101.72154,60
105.06758,284
105.08744,29
109.06351,529
111.00587,38
111.03719,7
113.66044,38
117.06922,244
118.45552,9
123.00697,129
141.01769,59
145.0661,55
157.06662,190
185.06007,21

Name: INDOXYL-BETA-GLUCURONIDE
Precursor_mz: 310.0921278
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUYNOZVWCFXSNE-BYNIDDHOSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Formula: C14H15NO7
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
106.0652,7
134.05962,1000
134.10298,11
134.12511,6
310.08999,15

Name: INDOXYL-BETA-GLUCURONIDE
Precursor_mz: 310.0921278
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUYNOZVWCFXSNE-BYNIDDHOSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Formula: C14H15NO7
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
71.01228,6
84.0809,17
85.02741,12
101.0225,27
103.04064,9
105.03239,33
106.06419,12
113.02182,40
134.06007,1000
134.10515,12
134.2089,12
134.4444,6
134.59423,8
134.79097,9
136.97435,10
146.05927,30
210.14742,12

Name: INDOXYL-BETA-GLUCURONIDE
Precursor_mz: 310.0921278
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: KUYNOZVWCFXSNE-BYNIDDHOSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Formula: C14H15NO7
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
38.96256,13
41.03912,53
41.05176,6
55.05334,24
67.01848,16
77.03771,34
79.05312,209
79.31084,9
89.03862,15
105.03209,144
106.06556,375
106.20916,6
106.36973,8
116.05014,32
117.05899,7
128.05951,16
134.05952,1000
134.10604,7
134.12227,10
134.35578,7
134.42627,7
134.5132,7
158.05977,10

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
43.0184,33
45.0331,34
60.0799,33
73.02736,10
81.03218,16
87.04373,1000
87.0805,12
87.25621,8
103.08493,34
105.04389,25
105.95175,8
146.11733,281

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
43.01688,370
43.14171,7
60.08148,64
87.04372,1000
87.08007,18
87.1847,13
87.46082,5
131.07186,24
146.12005,6

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
43.01718,1000
43.04334,15
44.04801,76
45.05732,127
45.0822,6
60.079,62
87.04255,207
87.08047,5
115.23666,8

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
43.01623,11
71.05765,31
93.03254,31
95.05044,76
95.05958,112
95.08484,8
96.07191,13
99.05168,49
107.04353,98
108.03005,28
121.04641,10
123.04383,224
124.04915,12
125.06566,75
135.05352,78
135.07411,51
136.05081,5
151.03685,1000
151.04996,481
151.26246,12
151.28965,11
151.31803,11
151.38215,10
151.45499,7
151.98132,8
152.07131,42
152.08405,48
153.18747,10

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
41.03629,59
41.04483,50
47.78616,5
50.47736,7
51.02942,13
64.02709,118
64.04536,28
65.04611,48
67.05299,127
67.08364,6
70.6742,8
77.03784,164
77.05619,26
93.03138,58
93.04103,91
93.06449,6
95.04721,904
95.05972,494
95.25021,8
95.31057,10
95.52773,11
107.04656,193
107.0593,88
108.01789,71
108.03031,38
108.2719,13
110.0341,254
110.0695,10
115.07224,12
121.05269,35
121.06398,56
123.04221,808
123.05626,811
123.07202,118
123.11045,10
123.15097,9
123.50404,25
124.04724,109
124.0817,11
126.91794,7
144.33886,7
150.41744,13
151.03569,1000
151.05024,476
151.11441,7
151.3223,12
151.56994,11

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
30.58181,7
39.04186,7
41.04544,276
43.03427,9
51.02951,111
51.04431,13
52.02916,1000
52.03769,590
52.06979,17
52.11242,27
52.21281,20
52.22751,6
54.021,50
55.14546,11
65.03686,565
65.05373,115
65.07845,10
67.0527,194
67.06391,155
67.07632,23
69.03045,79
69.04616,71
69.05352,131
70.06222,187
70.0757,93
70.09327,13
77.04876,117
78.0709,14
78.0801,10
80.02423,289
80.04392,62
92.02265,160
92.04486,54
92.06154,6
93.18521,12
95.04668,346
95.06106,182
95.07479,17
96.04023,32
107.08593,8
107.34139,14
107.61518,16
108.01749,9
108.07502,22
110.04031,44
110.06557,6
115.05026,103

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
65.03603,22
65.04802,18
72.08548,9
72.09398,18
89.03796,11
91.05413,219
91.06602,113
117.05924,46
117.08257,8
117.42727,7
118.06612,1000

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
41.03943,9
58.06523,10
65.03869,44
65.04931,38
72.07938,16
72.09695,7
89.03803,22
89.05762,8
90.04757,12
91.05362,1000
91.06468,373
91.10363,14
91.17536,7
91.28157,7
91.40772,7
92.65456,8
117.05541,165
117.07017,98
118.0664,392

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
39.02265,281
39.03565,55
39.05414,6
41.0396,61
41.04655,52
42.04531,38
42.06296,5
63.02244,149
63.03376,61
63.04881,7
64.03153,33
64.05264,8
65.03891,1000
65.04926,785
65.09416,9
65.18019,18
65.24566,9
65.26812,9
65.53228,15
65.7072,7
67.05156,28
78.16444,10
78.20309,6
89.03797,215
89.04923,93
89.071,12
90.04454,365
90.05945,116
90.14637,8
91.05393,620
91.06536,274
91.1034,13
91.11482,6
91.37897,22
91.45097,10
91.82155,12
116.06793,24
117.05909,168
117.08508,20
117.27703,6
117.29534,9
118.06643,34

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
86.06027,8
159.06744,11
159.08368,7
174.09106,1000
174.10753,524
191.11679,30
191.13461,12
216.10197,74
216.11897,42
233.12839,396
233.14639,203
250.10508,23

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
130.06375,6
131.07187,10
142.06361,6
143.07278,17
143.08808,10
144.07938,6
159.07051,41
174.09084,1000
174.10777,486
198.09136,5
216.10201,28
232.09549,8
232.11224,5

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 67
43.0176,11
56.04922,12
56.05738,7
77.03741,16
77.05054,13
78.04593,12
79.06706,5
86.05909,15
86.07272,9
90.04464,6
91.05486,40
103.05446,6
103.0681,7
104.06189,18
104.07438,11
105.05791,33
105.06946,22
115.05388,130
115.06737,65
116.04757,10
116.06646,21
117.05682,31
117.07069,68
118.0647,19
118.08699,5
127.05468,8
128.06124,14
129.068,8
130.0655,350
130.07896,199
131.04854,17
131.07293,845
131.08742,383
132.04403,18
132.05675,22
132.07242,16
133.05122,12
140.05186,8
140.06459,6
141.05474,8
142.06523,89
142.08058,36
143.07291,443
143.08725,261
143.13557,12
144.08011,70
145.06454,10
145.08537,7
146.06421,9
146.09528,10
147.0657,17
147.08292,23
154.06541,5
155.05774,6
158.06071,68
158.07491,43
159.06969,1000
159.1328,34
162.09604,6
173.08323,19
173.09985,18
174.09115,339
174.10713,174
174.16122,7
205.08458,14
205.1034,5
232.0947,28

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
55.01667,65
55.0306,13
55.05491,16
55.0652,11
56.05003,53
61.03341,11
70.06603,41
70.07539,25
71.05626,8
73.08318,6
85.0289,20
97.02695,17
97.04734,7
98.06033,1000
98.07179,500
98.11296,13
98.29486,17
98.3229,6
98.33981,9
98.55452,6
99.04433,47
99.07745,6
106.07653,22
116.07041,412
116.08483,201
126.0554,13
144.06541,264
144.07973,147
162.07738,85

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
41.03817,29
55.01819,328
55.02669,173
55.05474,110
55.07043,19
55.58723,6
56.05016,294
56.05933,183
69.03706,9
70.06626,203
70.07553,138
70.09657,6
71.0505,31
71.06845,8
73.08508,8
73.09506,17
80.05096,20
80.05969,22
81.03325,17
81.05471,5
96.05713,13
98.06035,1000
98.07384,400
98.11285,12
98.16319,11
98.18197,6
98.2107,9
98.31805,6
101.03557,10
103.03729,13
103.05292,17
106.06315,14
106.08731,5
116.0714,52
121.05019,14
147.07605,10
162.05356,33
162.0718,29

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
39.02485,11
39.11124,13
41.03986,28
43.05427,51
44.04975,128
44.0654,23
45.04449,31
52.02911,13
54.03334,89
54.05875,5
55.01817,1000
55.02677,548
55.07137,14
55.10099,7
55.16977,12
55.21713,9
56.04992,786
56.05983,393
56.07829,23
56.10109,6
57.04728,36
58.0601,9
68.04913,6
70.06563,184
70.07602,109
71.35275,9
77.03914,56
102.08864,6

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
43.02934,255
43.04057,70
43.05078,13
55.02901,161
55.03949,46
59.07353,47
59.08636,11
72.05574,790
72.06561,473
72.10047,22
72.11088,13
72.25371,15
72.39272,13
73.0402,291
73.05055,164
73.07399,15
73.19931,6
73.26754,12
76.04083,1000
76.08209,29
76.09581,9
76.13864,11
76.14774,12
76.29032,6
76.56829,7
101.03534,469
101.04614,309
101.07021,16
101.10087,7
101.3386,5
118.06261,597

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
43.02907,913
43.03696,424
43.05491,38
43.06369,18
43.11139,9
43.7503,13
44.03615,104
44.04917,114
44.06055,26
55.02957,1000
55.03911,411
55.07011,16
55.16556,7
55.2301,20
55.29985,7
55.44489,10
56.03632,81
56.05177,28
58.07817,19
59.01412,78
59.03009,14
61.38111,14
72.05625,848
72.06606,604
72.11438,15
72.36907,8
72.46779,8
73.04095,206
73.05122,102
73.06372,102
73.08124,34
73.0951,7
73.33886,6
73.38719,11
76.04009,102
76.05065,119
101.03514,270
101.05548,84
101.06942,16
101.09038,9
118.06476,18

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
43.02904,1000
43.03865,580
43.0544,43
43.15078,92
43.22813,6
44.03699,128
44.04958,39
55.02961,341
55.03921,331
55.05695,21
56.01015,7
56.04917,177
56.06642,13
58.06438,150
58.08082,76
72.05622,187
72.06812,198
72.11442,6

Name: LINOLENIC ACID
Precursor_mz: 279.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)O
Formula: C18H30O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 76
57.07241,99
57.08888,28
57.10098,6
57.47835,12
67.05466,22
69.06951,102
69.08387,54
71.08607,58
71.10314,15
73.06451,32
73.08266,9
77.0504,16
81.06832,39
81.08723,10
83.08789,14
83.09718,18
85.06432,13
95.0851,128
95.10456,41
95.11987,7
105.08667,35
107.08735,37
107.10892,16
109.09957,41
111.07923,34
111.09773,9
111.11628,26
111.14162,6
117.06895,10
121.11296,14
123.07702,23
123.09629,7
123.11706,18
123.21197,6
123.27046,6
127.1058,10
127.11888,14
131.10268,9
132.40695,6
133.10042,49
133.12571,11
135.11575,25
135.13189,25
135.57244,7
137.09628,31
141.1276,42
141.13889,35
145.10124,21
145.12435,10
149.02364,60
149.04913,16
149.09502,36
149.12974,55
149.15148,13
151.10988,15
151.14615,10
153.08899,18
161.13374,8
163.14671,7
165.1277,10
167.107,51
167.13923,6
167.15675,8
169.15512,14
177.12919,21
181.14126,17
187.16165,25
201.15861,27
201.19172,5
205.07945,5
233.22454,6
243.21224,26
247.20911,22
261.21548,215
261.25903,16
279.22765,1000

Name: LINOLENIC ACID
Precursor_mz: 279.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)O
Formula: C18H30O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 146
43.05366,61
43.0631,73
55.01891,76
55.05172,51
55.06461,67
57.06985,375
57.07912,199
57.09951,13
57.11002,12
57.23874,10
67.05332,243
67.07977,16
67.09702,5
69.03342,82
69.06917,190
69.08113,189
69.3269,8
69.52089,24
71.08675,413
71.10291,51
71.11481,11
71.2408,8
71.2936,8
73.06461,74
73.09078,9
74.07971,58
77.04427,38
79.06036,113
80.0779,13
81.07036,139
81.07946,82
81.52122,17
83.0503,53
83.08574,99
83.09755,83
85.09942,68
85.11759,48
85.13042,12
86.11754,35
89.0575,38
91.06525,54
93.07913,60
93.09302,16
93.60988,19
95.08505,1000
95.09694,417
95.11925,39
95.13717,10
95.20294,12
95.26451,8
95.32508,8
95.64135,5
105.07115,175
105.10804,11
107.08477,132
107.10802,25
107.27081,7
109.10004,245
109.12088,63
109.13592,11
109.15028,7
111.083,61
111.09378,50
111.11684,11
111.34709,20
112.08204,51
113.14714,40
115.07373,28
119.08342,154
119.09895,71
119.1194,14
121.06548,31
121.10053,56
121.11481,63
123.07907,490
123.10052,99
123.13485,8
130.07818,10
131.0629,16
131.08379,60
132.05308,82
132.09121,8
133.04748,20
133.10071,237
133.12405,39
135.0789,36
135.10919,117
135.12315,94
135.14708,24
136.08058,39
136.13947,26
137.09104,184
137.10959,67
139.03334,36
145.09738,90
145.13416,11
147.11757,44
147.13075,44
147.21795,6
149.02208,190
149.04599,33
149.06576,10
149.09477,248
149.10975,125
149.1416,46
151.1266,95
153.08598,39
157.09668,44
159.11461,159
159.13281,89
159.15079,11
161.13401,75
161.15688,14
163.1096,77
163.14603,35
163.18625,7
163.49264,22
167.10577,42
167.12075,42
167.1702,6
167.74058,10
173.13035,93
173.15753,26
175.16647,37
177.12774,42
177.14537,45
179.15787,51
181.11668,55
187.1425,34
193.19433,6
195.13651,21
205.15402,19
206.17567,27
219.21281,34
219.22745,44
233.22467,72
237.17897,35
237.21544,6
243.20443,141
243.22804,99
243.27367,6
261.16326,16
261.21795,233
261.23981,101
261.27526,15
279.22402,47

Name: LINOLENIC ACID
Precursor_mz: 279.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)O
Formula: C18H30O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 88
41.03797,269
41.05992,15
43.01819,235
43.03359,53
43.05526,480
43.07696,25
44.06784,38
45.03307,121
55.01908,78
55.05453,810
55.06452,524
55.59715,15
57.03387,64
57.07026,1000
57.08594,212
57.0992,46
57.1181,11
57.18618,8
59.05464,20
65.03739,81
65.07181,5
67.05358,210
67.06379,105
67.21949,6
67.52468,6
69.06941,253
69.08066,115
69.09851,8
71.05066,21
71.07079,6
71.08542,207
71.09503,105
76.34135,8
77.03843,171
78.0509,41
79.0551,229
79.0844,6
80.05938,100
80.0779,30
81.08548,86
81.09794,16
81.29832,10
81.4414,22
83.05063,68
83.05919,134
83.08344,6
83.10987,6
93.06656,148
93.08244,59
93.11967,8
95.0857,540
95.09612,349
95.12208,18
95.4414,63
95.69974,31
97.06252,77
97.09457,6
103.09143,6
105.07009,160
105.08359,126
105.11146,7
105.27556,7
107.04852,59
107.08372,169
107.09857,96
107.1269,6
107.14129,5
109.04518,18
109.06493,34
109.09994,113
109.12145,23
111.07975,57
111.10499,17
111.4648,6
115.06982,35
119.10422,72
121.10039,79
121.12263,26
123.07944,220
123.09371,160
123.35472,11
130.07876,36
131.08254,89
131.10494,26
137.0207,46
137.04077,43
145.14253,8
163.12008,15

Name: SORBIC ACID
Precursor_mz: 113.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
41.03621,405
41.04389,299
41.05971,16
41.07057,11
41.07948,8
41.14946,6
42.19159,7
44.0472,59
44.06044,24
62.20544,7
69.03118,985
69.04089,528
69.07516,18
69.21115,13
69.54402,14
85.06029,17
113.0558,1000
113.06864,518

Name: SORBIC ACID
Precursor_mz: 113.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
41.03591,1000
41.04387,641
41.07998,7
41.21101,25
41.22415,20
69.03059,599
69.0416,299
69.07261,9
69.21404,7
69.62227,18
113.05597,138

Name: SORBIC ACID
Precursor_mz: 113.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
39.02079,411
39.03446,67
39.36072,13
41.03583,1000
41.04411,555
41.05753,37
41.07725,6

Name: CATECHOL
Precursor_mz: 111.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
55.05526,1000
55.0709,192
55.09586,29
55.1036,7
55.19026,6
55.30528,10
55.47533,10
65.0417,176
65.04971,155
65.06094,41
69.07151,101
69.08743,34
69.0961,8
70.01478,6
70.06422,19
83.05028,505
83.06628,142
83.09831,5
84.35698,28
92.2273,5
93.03338,71
93.06325,156
93.1169,5
96.06809,137
96.09129,30
111.04393,342

Name: CATECHOL
Precursor_mz: 111.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
40.87772,124
42.03227,133
43.0647,309
43.08363,18
55.01918,863
55.03403,209
55.05425,1000
55.0654,328
56.04934,528
62.14436,20
65.03931,964
65.09458,13
66.04315,229
70.06723,348
70.08749,69
82.05043,218
82.07156,48
83.04719,272
83.06255,429
83.07884,118
93.05419,690
93.06324,578
94.07472,134
94.0887,48

Name: CATECHOL
Precursor_mz: 111.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
39.0241,90
40.04222,180
40.07663,19
41.0487,665
41.05786,61
42.03447,784
42.04124,572
42.08622,27
65.04181,1000
65.04964,982
82.10934,65
82.8478,61

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
44.04931,5
58.06652,26
58.08306,8
59.07291,16
72.07959,64
72.09267,28
89.03793,10
91.0532,296
91.0643,104
100.12448,27
117.05789,12
117.06973,43
118.06487,1000

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
44.04855,58
44.061,24
44.07007,6
57.05643,12
65.04867,37
72.08281,13
72.09115,32
74.11139,16
89.03876,8
91.0548,1000
91.11291,10
91.26838,6
91.28549,7
91.68715,7
91.84693,5
117.05749,66
117.07689,35
118.06639,595

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
39.02353,32
41.03822,42
41.04649,37
41.21809,7
51.02266,97
51.03722,23
55.05446,38
55.0698,14
57.05633,53
57.0682,29
63.02296,88
63.03892,25
65.03829,1000
65.04859,320
65.08235,16
65.09148,6
65.14476,6
65.1824,35
65.44815,5
79.04717,21
80.0515,36
80.07198,8
89.03825,95
89.05052,41
89.07092,7
90.0454,49
91.0555,299
91.06602,249
91.09873,5
91.12237,14
107.72528,15
117.05653,56
117.06972,54

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
42.03402,7
71.0137,12
77.03906,39
77.05902,7
79.05569,22
79.0677,22
79.55392,6
91.05439,22
91.07632,5
107.04859,35
107.0598,14
109.06544,23
135.04438,1000
135.05808,436
135.10566,10
135.213,7
135.51267,5
136.13676,26
153.05357,83

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
45.03344,56
45.04925,13
51.03119,13
53.01401,43
57.03229,54
57.04996,14
58.96083,26
67.43956,9
69.03241,17
77.0386,844
77.04921,274
77.08198,8
77.29525,10
77.42361,8
79.05416,930
79.06607,365
79.10177,11
79.11133,6
79.31854,7
79.36187,5
107.04879,503
107.06245,271
107.29136,6
107.30759,18
107.40508,10
135.04475,1000
135.05995,626
135.10476,8
135.15758,11
135.2261,5
135.25843,6
136.11939,58
136.13691,34
136.5588,5

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
39.03934,5
41.03785,28
51.02284,142
51.0319,68
53.03718,74
53.05136,30
53.06187,8
53.52108,7
65.03867,41
65.05542,10
77.03918,1000
77.04953,478
77.08509,16
77.34444,9
78.04458,6
79.05315,63
79.06734,15
79.21026,6

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
43.01748,17
43.02714,9
69.13714,138
69.14778,59
85.02924,26
85.03935,24
103.03937,170
103.052,72
111.1473,49
111.16191,18
171.16821,1000

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
41.03797,10
43.01774,426
43.02562,205
43.0592,6
49.08181,6
51.09404,15
51.10256,8
57.03375,131
57.04239,58
57.06096,6
61.03037,12
61.03814,13
64.10439,6
64.11389,9
66.11503,22
68.12961,37
68.14004,15
69.13691,1000
69.14802,414
69.19102,19
69.20074,8
85.02817,568
85.03972,360
85.08833,8
103.03889,820
103.051,445
103.10657,14
103.33821,7
111.14908,301
171.16859,333

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
41.03804,35
41.04582,17
43.0184,1000
43.05919,13
43.06794,6
43.11632,6
43.24419,6
49.08061,240
49.08992,110
49.11712,7
49.12539,6
49.30567,6
51.09464,208
51.1037,101
51.13281,6
57.0329,157
57.04251,79
61.02869,16
64.10221,121
64.11275,40
66.11551,604
66.12533,319
66.15813,20
66.1672,10
68.12958,228
68.139,136
69.12487,11
69.13727,364
69.14827,167
85.02957,47
85.03898,30
103.04014,11
103.05253,12
111.14668,42
111.16292,15

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
49.00651,30
49.02095,8
75.47132,12
77.03873,10
97.0457,154
97.05815,85
119.18487,11
124.05595,422
124.06834,172
125.0395,742
125.05403,351
125.09631,14
125.21524,7
133.02938,55
133.04541,39
153.03458,1000
153.04948,433
153.09686,14
153.22842,8
153.25872,5
153.28443,6
153.3517,8
153.38463,13
153.47677,7
170.06593,18

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
51.03128,13
77.03819,233
77.04927,86
97.04448,1000
97.05629,395
97.10549,6
97.15611,6
97.67474,6
105.03302,34
123.03214,20
123.05102,10
124.05617,242
124.0718,99
124.10547,13
124.23728,7
125.03938,708
125.05384,396
125.0974,14
125.16858,6
125.32021,9
133.02934,34
133.04049,30
133.05666,9
153.03311,45
153.04948,24
154.04734,6

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
51.02298,281
51.03362,118
51.04877,14
75.03276,26
76.88625,6
77.03927,1000
77.05029,534
77.09376,8
77.76321,7
79.04979,10
83.03124,7
83.04073,13
95.03026,95
95.04314,76
97.04498,251
97.05628,144
97.10607,9
105.03375,23
105.04617,17
123.03254,14
125.04071,25

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
46.03857,12
56.04954,778
56.05966,309
56.14335,8
56.26502,6
60.01368,15
64.03041,440
64.03917,288
64.06809,9
64.08349,11
64.09727,6
74.02379,71
74.03398,40
74.06308,35
84.04434,71
84.06015,23
85.03734,38
85.05063,18
90.04532,128
90.06566,18
92.05768,15
92.08017,5
93.39863,12
102.05446,301
102.06831,154
107.0718,1000
107.08508,545
107.12596,22
107.2298,6
108.05381,6
125.03523,42
125.05948,13
136.04931,435
136.06411,190
136.10874,5
137.09486,8
153.06049,10
153.07598,63

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
41.04807,19
44.04944,39
45.07474,5
45.98479,58
45.99852,15
46.02891,16
56.04978,1000
56.05944,438
56.09815,11
56.10613,6
56.12435,7
56.21717,17
56.26782,11
57.04707,15
64.02927,986
64.03973,417
64.07985,8
64.20865,7
64.56281,7
74.02233,120
74.0365,59
74.05777,9
74.07177,6
78.00931,14
84.04425,32
85.02865,44
85.04145,15
90.04587,46
90.05755,47
90.19267,6
92.06125,9
102.05637,66
102.08126,7
105.04823,11
107.07377,56
107.0971,11
108.05222,12
108.06828,11
118.04007,16
136.0502,41
136.07155,9

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
44.04864,19
44.06318,6
44.98006,59
45.97317,11
45.98687,34
46.0278,8
56.04891,593
56.05846,215
56.09005,9
61.00853,11
61.01655,15
64.0293,1000
64.03958,530
64.08121,11
64.42876,5
64.47897,6
70.99486,15
72.00347,51
72.02331,13
78.04215,14

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
44.04978,28
44.05732,18
45.05568,20
45.06422,12
46.07239,46
46.08445,9
47.4814,8
72.0891,6
89.11541,1000
89.1277,456
89.16529,48
135.11825,18

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
41.049,23
42.05472,20
43.05188,45
43.05902,45
44.04997,532
44.05709,370
44.09344,10
44.41707,8
45.05568,436
45.06481,263
45.28305,15
46.07371,1000
46.08158,623
46.0981,57
46.10948,47
46.12406,7
46.13555,11
46.19222,5
47.07015,22
47.07733,38
72.09051,43
72.10044,26
76.09017,6
89.1162,943
89.12697,606
89.16376,28
89.17947,8

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
40.03555,26
41.03479,92
41.04804,27
42.04514,178
42.05681,47
43.02091,52
43.02699,90
43.04096,61
43.05129,445
43.05945,318
44.05823,563
44.08478,31
44.10036,10
44.11652,9
44.32915,22
44.44485,5
44.54643,5
45.05661,282
45.06558,150
45.08188,12
46.07359,1000
46.08163,624
46.1096,33
46.12616,8
55.04949,14

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
75.5723,6
122.08702,34
122.11202,6
123.09322,50
123.1106,18
135.09761,11
135.11246,18
136.107,32
136.12819,6
137.11538,40
137.12724,36
145.08223,7
147.09792,19
148.10505,41
148.1199,18
149.07859,82
149.09236,55
149.11001,28
149.12777,12
149.1818,8
150.08525,328
150.1001,195
151.0901,202
151.10464,137
163.09097,14
163.11595,14
163.13469,7
164.12418,72
164.13792,32
173.07738,11
175.08999,17
191.09021,288
191.10589,252
191.58627,7
192.09521,1000
192.11151,567
192.18364,14
192.44406,7
192.4964,8
192.55425,6
192.70858,9
192.7471,8
193.1018,566
193.11955,278
193.23474,5
193.25885,7
194.39094,8
210.12683,32

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 73
68.05727,8
75.02957,92
75.04655,18
94.07192,19
95.09201,9
96.08686,15
118.07309,90
118.09453,19
119.08152,12
120.08535,22
121.0819,111
121.10059,32
121.49973,10
122.08942,396
122.1018,209
122.14572,6
123.09573,217
123.11053,94
123.13599,8
123.15484,7
130.0751,18
133.08586,32
133.11134,6
134.08848,28
134.10859,8
135.11578,21
136.10415,108
136.11752,60
137.11254,74
137.13571,22
144.08153,15
144.0941,24
145.08216,43
145.10585,12
146.0839,22
146.10481,11
147.10092,90
147.12979,10
148.10506,267
148.12003,123
148.24527,6
148.63056,5
149.08036,264
149.11289,127
149.1358,37
149.15636,5
150.08697,1000
150.14708,19
150.18491,7
150.23609,6
150.40665,10
150.42762,8
150.44927,7
150.52639,9
150.61981,7
151.03379,5
151.0914,479
151.1539,7
163.1186,69
164.11855,67
164.13681,28
172.06926,9
173.07763,36
173.09486,28
174.08348,112
174.48892,6
191.08859,36
191.12001,8
192.09686,218
192.11078,116
192.14943,10
193.09924,72
193.12077,42

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 95
67.05072,164
67.07943,6
67.09714,7
68.05881,37
68.06818,40
68.07987,5
75.02977,70
75.05061,14
80.05524,43
80.06886,33
81.06677,48
81.08253,22
91.04962,71
91.06675,14
93.06629,83
93.07987,60
94.07248,462
94.08581,204
94.11128,12
94.35867,14
95.08129,314
95.4176,8
95.69166,5
96.09532,51
96.1164,5
96.63824,21
106.07206,47
106.0833,48
107.07708,41
107.09506,33
109.0974,48
109.10757,76
110.21665,12
117.06732,200
117.08112,130
118.07482,495
118.11338,15
119.07889,394
119.09462,138
119.12404,13
120.08731,260
120.20722,6
120.25294,17
120.5122,10
121.08248,557
121.09468,308
121.13862,16
121.16887,9
121.25343,7
121.48656,7
122.09037,1000
122.10282,700
122.16227,10
122.18113,15
122.20034,18
122.31206,26
122.32815,10
123.0965,544
123.11095,219
123.13675,20
130.06977,35
130.89668,14
132.1001,30
132.11691,6
132.3758,6
133.08378,93
133.10849,17
133.25682,9
134.08945,155
134.10206,80
134.18669,7
135.09695,97
135.11643,55
136.10565,54
136.12347,30
137.11121,61
143.08696,19
144.07789,35
145.09746,64
146.09189,241
146.107,200
146.12489,17
146.17521,8
147.09905,474
147.11312,260
147.14207,17
147.15995,7
147.45261,9
148.10304,101
148.12687,16
150.08591,131
150.10853,28
151.09356,20
163.1169,6
174.08416,61

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
76.02936,17
91.05465,5
91.06645,6
92.07402,9
104.04686,10
117.05519,7
118.06593,112
118.0783,58
119.07452,551
120.07783,9
137.01888,6
141.01185,46
141.03494,11
154.04185,1000
154.05685,570
154.12222,10
154.16442,10
165.01045,61
165.02474,23
183.02219,43
183.03666,20
199.98884,613
200.00527,268
200.04622,80

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
42.03439,10
51.02405,7
65.03875,12
77.03898,13
91.0576,38
91.07669,10
92.063,13
104.05185,37
113.02918,17
117.05732,13
117.07032,14
118.06545,401
118.07808,178
119.07367,1000
119.08686,563
119.13059,30
137.01737,29
141.00869,65
141.03002,21
154.0418,652
154.05717,303
154.10675,16
165.00944,40
165.02933,10
199.99047,82

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 56
39.02417,9
42.03357,25
42.04127,17
51.02194,30
65.03897,29
65.04674,18
74.01612,8
75.02388,13
75.03316,9
76.03392,8
77.03896,161
77.05102,91
77.07437,7
78.04581,53
78.05728,16
89.03849,11
89.0488,8
90.04629,8
91.05503,404
91.06635,215
91.32528,7
92.06137,63
92.07792,17
93.05812,24
93.07091,18
98.99846,17
101.03854,49
101.05409,14
102.04691,58
102.05835,37
104.05036,153
104.06264,77
104.08775,9
117.05813,39
117.07094,44
118.02347,9
118.03471,15
118.06543,1000
118.07794,535
118.13507,11
118.17091,7
118.49994,9
119.05267,13
119.07391,610
119.08642,376
119.14292,7
120.07073,6
120.08977,11
121.07781,6
125.01435,18
129.04344,20
129.06298,11
130.03943,9
137.01885,23
137.03038,33
154.06446,8

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
102.04654,14
102.06417,7
118.06701,17
118.08757,5
119.07213,55
119.08723,21
148.05242,7
180.96493,9
184.95982,27
197.99023,1000
198.00589,468
198.07941,14
198.23546,8
198.2924,5
208.95812,25
208.97849,17
226.96764,83
243.99547,101

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
77.05414,7
92.07392,19
102.0468,16
104.06311,28
104.07501,17
118.06601,134
119.07402,827
119.13061,21
119.14361,5
119.16673,9
119.18339,10
148.05183,16
148.06414,15
156.96598,19
156.98078,24
180.96424,38
180.99518,7
184.96041,125
184.97546,50
197.99051,1000
198.00562,412
198.0812,11
198.20971,5
198.24529,5
198.29247,11
208.95793,14
208.97575,5
209.96279,8

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
52.03168,13
77.03859,108
77.05338,44
78.04607,97
78.06428,16
79.053,7
90.04498,14
91.0544,124
91.06709,45
92.06171,45
92.07438,17
93.05709,50
93.07466,9
101.03912,14
102.04827,57
102.05976,60
104.04888,153
104.06525,83
117.05527,6
118.06541,706
118.07782,428
118.13663,13
118.26512,7
119.04486,6
119.07303,1000
119.08722,473
119.13086,30
119.15691,6
119.29904,7
120.06328,7
120.07454,9
121.36926,11
147.04658,5
180.97023,18
198.01129,17

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
85.03773,5
107.09506,13
121.08498,7
133.08352,478
133.09796,250
133.14303,6
133.1567,5
134.09119,1000
134.16251,6
134.52908,5
135.09861,220
136.10171,16
136.11239,16
165.16484,6
181.10363,334

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
52.04124,10
79.05287,6
81.06773,11
100.03838,10
106.07346,45
106.08445,24
107.07819,80
107.09437,23
133.08386,433
133.09781,257
133.14321,6
134.09027,1000
134.10447,504
134.16795,9
134.1895,8
134.25311,7
135.09815,201
136.10016,11
136.12007,5
139.09159,10
139.10393,7
181.10162,12

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 71
52.02893,16
53.04412,34
55.01924,5
77.03926,52
77.05667,18
78.04488,140
78.05667,93
79.05065,719
79.06177,429
79.09774,12
79.14486,12
79.51652,6
79.91959,6
80.05792,507
80.06868,279
80.19944,9
80.33952,6
81.06364,153
81.08087,32
84.07904,20
84.09824,6
92.05688,27
93.06312,50
93.07936,14
93.34818,10
95.07581,19
104.07233,16
105.06638,278
105.07716,159
106.07303,620
106.08464,292
106.12274,14
106.14065,6
106.23993,8
106.48103,5
107.07833,877
107.09221,341
107.1346,19
107.97431,6
108.06255,18
108.08549,78
108.10546,16
108.38644,10
109.10652,23
121.08006,76
121.09689,30
121.11187,5
122.08824,24
130.06316,53
130.08571,13
131.06984,70
131.09558,17
131.11547,6
132.07247,43
132.09211,15
133.0837,454
133.09714,230
134.08988,1000
134.10474,457
134.14937,13
134.17706,16
134.24951,8
135.09404,166
135.11025,95
135.14481,11
135.37114,8
135.62596,5
135.65452,9
136.09854,28
136.11199,43
136.12823,7

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
59.04994,5
86.06763,5
100.0837,115
100.09512,53
113.09016,40
113.10324,21
128.1126,5
287.26105,6
305.27282,9
306.27721,35
306.29857,17
324.29127,1000

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 129
46.03671,43
46.04578,18
59.04955,24
75.07444,6
81.06875,5
82.07665,6
84.08804,5
85.09568,5
86.06805,41
86.07963,22
88.08405,11
88.09642,8
89.09014,41
89.1016,26
97.09742,12
97.10964,7
98.10409,6
99.07742,36
99.09113,17
99.11271,6
100.08372,1000
100.09487,466
101.08789,37
101.09978,17
108.09305,6
108.10121,5
109.09599,7
110.10501,6
111.11092,6
112.08402,27
112.09709,15
112.11878,5
113.09017,582
113.10339,276
114.09447,28
114.10757,15
114.13007,6
122.10464,7
123.11061,6
124.12085,8
125.12698,18
125.14075,9
127.10514,15
127.12059,7
128.11172,58
128.12532,29
134.10556,7
135.11404,5
137.12897,11
137.14201,12
141.12141,13
141.13596,6
146.10816,5
147.11445,8
147.12941,6
148.12293,5
149.13107,8
150.13536,9
151.14312,21
152.14909,9
161.12895,9
162.13596,5
163.14291,9
164.15136,6
164.16444,5
166.16428,8
167.13886,6
168.14365,8
169.15106,7
174.13503,7
175.14438,8
176.14809,7
177.15869,14
177.17282,8
178.16283,15
178.18124,7
179.17267,5
181.15147,8
182.1598,17
182.17411,13
183.16417,6
189.15997,5
190.16465,7
190.17995,6
191.16996,13
191.19206,7
192.17791,5
193.15466,6
193.18543,6
194.15897,7
194.19512,7
196.17317,6
204.18129,7
205.1881,6
207.20007,16
207.22169,7
217.18824,6
218.19806,8
218.21147,5
219.20221,6
220.20849,8
221.18069,7
221.2183,12
222.1885,7
225.20996,5
227.17178,6
232.21066,6
235.19821,5
235.21575,6
239.22857,11
243.20362,6
244.20986,22
245.21675,5
250.21945,10
258.22587,11
258.24869,5
259.23095,7
261.24855,11
261.26744,7
262.2527,22
262.27016,12
263.23271,7
280.26537,18
287.26208,19
288.26579,28
288.28579,14
305.27239,24
306.28055,95
324.29003,349

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 155
41.03839,10
41.04673,6
42.0439,12
42.05456,6
43.01756,8
43.0518,12
43.05981,10
44.02479,17
44.03224,15
44.05722,8
45.03037,13
45.03939,6
46.03691,140
46.04543,70
55.01881,10
55.02574,5
55.05515,5
56.02514,8
56.03325,8
56.05778,7
57.03131,11
57.04053,6
57.06862,19
57.08235,6
58.07324,10
58.08166,5
59.04948,18
59.05963,14
67.05449,10
67.06524,5
68.05996,7
68.07181,7
69.06857,32
70.07366,16
70.08507,8
71.08182,8
72.05527,6
72.089,29
75.07359,19
75.08579,8
79.05328,11
79.0652,7
80.06009,10
80.07035,8
81.06763,41
81.0773,20
82.07427,47
82.08501,27
83.04953,7
83.08077,31
83.09296,12
84.08846,16
84.09912,8
85.06059,5
85.09569,110
85.10538,56
86.06783,26
86.07933,12
86.10208,14
86.11265,6
87.07366,12
89.08887,14
91.05493,5
92.06055,13
92.07114,7
93.06854,17
93.08011,9
94.07508,30
94.08623,14
95.08296,20
95.09622,14
96.09167,20
97.09834,28
97.1091,14
98.10419,12
98.11612,6
99.07711,29
99.08929,11
99.11166,6
100.08411,1000
100.09658,476
101.08796,36
101.09902,28
105.06948,14
105.08387,8
106.07659,11
107.08633,14
108.09098,13
108.10459,7
109.09816,20
110.10457,10
110.11604,5
111.07679,8
111.11217,11
111.12677,7
112.08401,26
112.09734,15
113.09022,861
113.10349,410
114.09686,33
119.08563,11
120.09171,9
121.09835,7
122.10599,12
122.11945,8
123.11344,10
123.12444,10
124.11818,6
125.08857,12
125.10359,6
125.12612,17
127.10667,12
128.11177,98
128.12594,53
130.07323,5
131.08338,6
131.09966,6
132.09199,15
132.10486,9
133.09771,8
133.11153,7
134.10823,13
135.11156,11
136.11905,13
137.12684,11
137.14092,8
138.09798,6
144.10762,5
145.10117,6
145.11426,5
146.10626,13
146.12222,6
147.11499,11
147.12936,7
148.11891,8
149.12714,14
150.13198,7
151.14144,9
159.11354,8
160.12084,10
160.13668,6
161.12899,8
161.14592,7
163.1419,13
164.15109,8
164.16603,9
168.1415,11
174.13812,5
175.14049,7
175.15903,6
176.15383,7
177.15733,13
177.1743,5
190.16689,6
191.17384,6

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
52.03123,5
52.03881,9
78.04225,6
79.04981,13
79.06241,6
80.05695,12
81.06393,8
106.07249,26
106.08896,11
107.07801,39
107.08997,17
112.07986,26
112.09323,13
123.10049,16
124.10477,105
124.11956,77
125.11177,1000
125.12577,496
125.15299,58
125.17083,46
125.19772,8
133.06043,8
134.06899,5
135.07291,46
135.09409,10
136.08152,15
154.09219,11
171.11742,19

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
43.04295,6
43.04945,13
82.07161,9
82.08383,12
83.07973,21
83.09121,10
84.08517,25
84.09516,12
95.0949,5
97.09658,15
97.10526,15
98.10098,25
105.06662,16
105.08124,8
106.07361,119
106.0945,22
107.07909,116
107.09195,61
108.08534,14
111.07689,6
112.09542,14
122.10813,6
124.10608,107
124.12334,39
125.11097,1000
125.1242,470
125.17001,35
125.19857,8
135.0722,6
171.11724,9

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 80
42.03411,51
42.04067,31
52.02893,131
52.04163,34
53.03493,58
53.05139,16
54.04147,6
57.07584,6
64.02823,37
66.05431,14
67.27662,6
67.57616,6
68.05716,34
69.05309,41
74.0454,7
77.05118,9
78.04529,128
78.05663,67
78.58014,6
79.05034,1000
79.06223,430
79.09806,25
79.10811,10
79.1665,9
79.18196,6
79.20051,7
79.25618,6
80.05717,758
80.06916,325
80.10334,15
80.20461,7
80.21804,5
80.60448,7
80.6503,6
81.0636,168
81.07598,141
81.11067,6
82.07335,83
82.08254,42
83.0787,87
83.09066,44
83.10713,6
84.08583,280
84.10128,95
84.11467,15
93.0769,78
94.07274,221
94.0858,104
94.12532,7
95.07895,391
95.09127,118
95.1134,14
95.23096,5
97.05998,23
97.09271,36
97.10858,25
98.06882,31
98.11095,22
104.07082,8
104.19138,7
105.06741,356
105.07759,226
105.11732,5
105.13049,6
106.07284,551
106.08558,348
106.13725,8
106.30881,9
106.38419,9
107.0786,750
107.09247,388
107.1344,20
107.23532,12
108.08342,202
108.09971,105
108.11529,17
108.13681,5
108.50189,8
120.08198,30
125.11213,264

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
56.98414,11
86.49893,9
89.06763,352
89.09287,15
92.79561,25
93.06675,130
93.1068,14
93.47599,24
94.07255,175
97.41036,14
101.50283,29
106.23035,15
121.09298,8
122.06775,155
122.08129,122
122.10477,80
126.06052,75
127.06893,585
127.0846,372
127.10929,15
130.95665,19
134.62036,41
140.10186,931
140.12767,175
140.16354,21
140.17998,11
148.5715,17
150.06189,221
150.08316,132
151.08952,103
155.99369,9
157.1069,238
157.15049,32
168.1096,9
169.07846,1000
169.10219,214
169.12086,41
186.08388,115
186.10257,320

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
41.03768,349
43.39683,53
44.52111,44
53.6709,41
57.07135,543
57.08892,184
57.09714,23
59.25165,106
74.09716,323
74.11446,128
77.042,468
77.0507,794
77.07508,55
80.05741,145
84.04557,101
84.057,196
93.09412,25
94.075,796
99.07547,477
99.10157,44
121.05943,1000
121.1044,184
121.13119,16
122.06648,622
122.08925,190
123.10851,84
123.47528,53
127.072,884
127.08458,850
130.19812,56
139.09243,450
139.12054,72
140.10192,852
140.11663,743
159.41947,55
175.09915,44

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
42.06573,38
45.06299,402
53.04648,288
53.0642,25
57.02967,409
58.07528,253
66.04589,293
68.0714,100
80.05829,792
80.06896,1000
80.09366,44
80.13803,16
81.07956,202
81.20476,138
81.58104,33
93.0675,562
93.08175,294
94.07401,790
95.07916,594
95.11381,14
98.07631,359
99.075,660
99.08453,605
99.09831,94
100.74107,35
105.08023,270
109.92841,55
110.07887,343
110.1263,15
111.03252,25
111.0728,165
111.56041,33

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
56.98414,11
86.49893,9
89.06763,352
89.09287,15
92.79561,25
93.06675,130
93.1068,14
93.47599,24
94.07255,175
97.41036,14
101.50283,29
106.23035,15
121.09298,8
122.06775,155
122.08129,122
122.10477,80
126.06052,75
127.06893,585
127.0846,372
127.10929,15
130.95665,19
134.62036,41
140.10186,931
140.12767,175
140.16354,21
140.17998,11
148.5715,17
150.06189,221
150.08316,132
151.08952,103
155.99369,9
157.1069,238
157.15049,32
168.1096,9
169.07846,1000
169.10219,214
169.12086,41
186.08388,115
186.10257,320

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
41.03768,349
43.39683,53
44.52111,44
53.6709,41
57.07135,543
57.08892,184
57.09714,23
59.25165,106
74.09716,323
74.11446,128
77.042,468
77.0507,794
77.07508,55
80.05741,145
84.04557,101
84.057,196
93.09412,25
94.075,796
99.07547,477
99.10157,44
121.05943,1000
121.1044,184
121.13119,16
122.06648,622
122.08925,190
123.10851,84
123.47528,53
127.072,884
127.08458,850
130.19812,56
139.09243,450
139.12054,72
140.10192,852
140.11663,743
159.41947,55
175.09915,44

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
42.06573,38
45.06299,402
53.04648,288
53.0642,25
57.02967,409
58.07528,253
66.04589,293
68.0714,100
80.05829,792
80.06896,1000
80.09366,44
80.13803,16
81.07956,202
81.20476,138
81.58104,33
93.0675,562
93.08175,294
94.07401,790
95.07916,594
95.11381,14
98.07631,359
99.075,660
99.08453,605
99.09831,94
100.74107,35
105.08023,270
109.92841,55
110.07887,343
110.1263,15
111.03252,25
111.0728,165
111.56041,33

Name: TURANOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 10 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
57.03377,11
57.04371,10
69.03321,28
69.04435,10
73.02832,11
85.02877,302
85.03925,154
97.02829,121
97.04054,65
99.04379,12
115.04157,13
127.03925,328
127.05322,161
145.04981,958
145.06448,522
163.05976,1000
163.07449,446
180.08708,16
180.10343,19
193.05312,5
198.09898,9
247.08024,10
253.06875,6
259.07963,45
259.09951,22
271.08317,9
289.09225,59
307.10357,8
325.11284,48
325.13411,32
342.14337,30
360.152,28

Name: TURANOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 20 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
43.01838,9
55.01762,44
55.02746,18
57.03322,45
57.04296,23
61.02852,29
61.0387,14
69.03375,85
69.04414,43
71.04941,7
73.02889,39
81.03371,12
85.02871,951
85.03927,495
87.04417,8
91.03963,23
91.05032,13
97.02847,253
97.04082,131
99.04415,57
99.05688,27
101.02318,20
101.03551,9
103.03923,13
103.04986,6
109.02854,26
109.04212,13
115.03892,91
115.0523,45
127.0393,1000
127.05318,494
128.0423,6
133.04877,12
145.04949,974
145.06437,474
146.05412,5
163.05959,191
163.07424,87
180.08584,8
180.10149,5
211.05779,6
241.0704,7
271.0799,5

Name: TURANOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QTOF
Instrument: Agilent qTOF 6545
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: 40 eV
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
41.03866,25
41.04661,14
43.01797,117
43.02554,51
43.05468,27
45.03372,77
45.04214,43
53.03885,48
53.04743,20
55.01792,235
55.02695,126
57.03368,260
57.04281,126
59.04961,14
59.05948,8
61.02852,157
61.03861,74
69.03373,542
69.04412,274
71.01332,20
71.02393,10
71.04944,45
71.0596,26
73.02851,121
73.03909,62
81.03389,89
81.04493,46
83.01277,21
83.02511,7
85.02867,1000
85.03923,471
87.04465,26
87.05592,14
91.03836,9
97.02842,334
97.04081,164
99.04419,129
99.05673,58
101.02354,126
101.03536,62
103.03893,13
103.05149,6
109.02839,83
109.0401,35
115.03896,71
115.05243,37
127.03928,343
127.05301,163
145.0491,26
145.06498,11
151.03964,7

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.93462,9
70.02881,70
70.94221,5
74.02366,1000
75.02701,8
78.99706,10
88.03932,679
88.95202,5
104.94845,6
116.03415,87
134.0448,56

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
51.57508,15
67.1104,15
72.77164,18
114.62406,18
121.61063,15
154.26366,19
165.21703,16
176.69881,17
185.0421,1000

Name: SUCCINIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
55.01793,24
55.93471,28
56.94246,125
57.15843,18
62.15232,19
65.46896,19
68.98227,89
70.87212,21
72.93713,111
73.02847,57
74.95267,139
77.26314,22
86.95258,25
86.99294,34
88.91825,26
90.94794,152
91.05419,1000
100.93192,30
101.02338,82
102.94792,34
104.96369,25
106.31114,19
113.91853,22
118.94271,38
119.01864,23

Name: PROPIONYLGLYCINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WOMAZEJKVZLLFE-UHFFFAOYSA-N
SMILES: CCC(=O)NCC(=O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
50.78593,6
53.78766,6
55.93466,11
57.03376,364
76.03934,1000
77.29305,6
78.44123,6
86.06004,13
92.70401,7
95.75267,7
99.7874,6
110.59557,6
116.17854,7
121.27293,7
124.8727,6
124.88443,6
132.06557,11

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
55.9346,16
56.93496,9
56.94244,175
57.01268,8
59.21059,9
60.04468,9
68.98217,22
70.02875,55
72.93707,77
74.02365,1000
74.95282,137
86.95262,88
86.99251,14
87.05531,655
88.02153,25
88.03345,11
88.03928,171
88.96845,78
90.94176,11
90.94769,121
91.50842,8
98.02283,10
100.93201,19
102.94801,61
104.9559,12
104.96336,160
105.07011,14
115.17262,11
116.03416,142
118.9425,36
132.97928,14
133.06071,128

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
61.1702,42
64.47786,35
66.88533,39
84.7347,38
89.3514,38
109.06516,45
121.27744,40
136.80568,42
169.04706,1000

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
61.01081,9
61.03984,34
63.99785,11
68.01319,113
68.99724,5
69.00834,8
77.03851,9
79.02122,770
86.02364,59
111.01887,202
139.01393,92
157.02437,1000

Name: ISOVALERYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
57.07016,894
57.09734,5
76.00018,6
76.03935,1000
76.0807,5
85.06483,577
114.09125,7
119.92731,6
136.42934,7
160.09674,8

Name: HEXANOYLGLYCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
71.08559,668
76.03933,1000
81.06995,7
99.08044,388
128.10678,6
174.11328,6

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
56.44045,30
58.68744,28
61.61547,30
62.17761,25
62.75579,24
65.61245,32
74.48779,28
121.26989,32
152.25476,29
162.32323,28
197.07843,1000

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
58.08094,17
60.05586,724
62.03,16
65.36205,19
70.06519,1000
72.08089,57
80.94527,50
82.94196,198
83.94981,32
87.04356,21
90.4389,23
91.05354,18
100.95248,53
103.93924,25
107.42692,22
112.08675,83
114.10287,21
114.96833,28
115.08658,19
115.93943,26
116.06161,42
116.0706,706
118.29938,21
118.96294,55
130.09756,251
130.98364,22
132.97882,93
135.39508,20
146.95807,25
146.99431,188
156.97575,95
157.10881,86
158.09242,284
161.00923,105
174.9874,171
175.11894,897

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.03858,21
95.04919,8
105.03351,1000

Name: CITRIC ACID
Precursor_mz: 193.0342786
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
51.87708,20
61.71404,22
68.99728,91
69.67336,20
98.58092,22
100.44561,24
111.00786,177
115.00272,35
129.01822,1000
139.00264,646
147.0294,49
147.85362,22
153.32559,23
157.0132,207
192.16331,26

Name: SEBACIC ACID
Precursor_mz: 220.1543321
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
55.05442,13
67.05431,24
69.07001,62
79.0541,30
81.06989,174
83.04912,38
85.06454,14
92.36465,11
93.06992,84
95.08563,62
97.06488,78
97.10155,55
107.08553,33
111.11707,59
118.12023,12
119.08477,13
121.10123,415
122.73431,12
131.08545,34
137.5507,10
139.11176,700
143.85475,11
149.09608,85
157.1227,30
167.10658,43
185.11728,1000
203.12776,674

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
55.05453,46
69.07007,57
71.08556,359
72.08884,533
76.0393,1000
77.03649,59
77.04266,341
82.07319,5
83.08548,455
87.08052,9
93.06929,9
95.08557,8
97.06506,6
99.08044,149
100.08373,376
111.08039,102
121.06527,5
129.09099,14
139.07544,50
157.08588,98
157.10019,6
161.01003,10
175.09714,15

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
56.04977,16
84.0444,1000
85.02834,17
85.04771,14
102.05495,264
130.04988,246
131.03423,5
131.05347,14
148.03955,6
148.06042,48

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
55.93445,9
58.06524,6
69.06995,116
74.95251,5
86.09641,1000
132.1017,16

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
55.93445,9
58.06524,6
69.06995,116
74.95251,5
86.09641,1000
132.1017,16

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
70.06521,1000
116.07061,218

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
72.04439,9
86.07127,116
114.06618,1000

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.93474,23
87.05537,32
90.05506,1000
105.93496,8
114.06633,20
115.05041,8
132.07689,475

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
56.04978,9
56.94252,18
72.93706,9
74.95277,38
84.04442,1000
84.08071,11
84.95959,8
85.02833,7
90.94769,26
100.93207,10
101.07094,47
102.05489,36
118.94276,12
130.0499,778
146.99403,9
147.07648,46

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
53.27814,5
56.94248,56
56.96502,6
58.36309,6
60.76846,5
63.02873,5
68.98224,10
72.93726,30
74.95286,120
84.08083,1000
84.95967,68
90.94775,102
100.93229,20
100.99045,11
118.9425,62
129.1028,9
130.03278,5
130.08632,304
132.97821,15
143.54218,6
146.99388,30
147.04407,6
147.11317,22

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
55.9347,30
56.04976,776
61.01085,261
71.92933,21
72.93712,23
73.01051,5
73.94498,18
74.02354,36
74.06004,70
75.02646,13
84.0446,36
85.01048,7
85.02844,25
86.95283,6
87.02627,116
87.03187,8
102.05497,282
104.05283,1000
105.001,9
105.03683,21
105.93468,99
117.93383,7
133.03177,867
149.96158,7
150.05832,129

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
57.03378,5
60.08097,206
85.02837,57
102.09132,67
103.03895,260
162.11237,1000

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
93.07006,8
103.05412,28
107.04906,12
120.08074,1000
131.04903,32
149.05956,8
166.08623,29

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
93.07006,8
103.05412,28
107.04906,12
120.08074,1000
131.04903,32
149.05956,8
166.08623,29

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
70.06518,568
86.06023,13
87.09159,6
96.0443,6
97.07609,24
113.07088,581
114.05495,117
115.08656,255
116.07057,93
130.09712,6
133.09685,8
141.06567,33
142.05005,15
159.07637,1000
176.10275,32

Name: HOMOCITRULLINE
Precursor_mz: 190.1186174
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
56.0499,9
82.06523,10
84.04443,10
84.08081,895
98.06006,41
100.07567,102
110.06011,45
127.08658,1000
128.07057,163
129.10207,33
130.08629,66
144.11279,37
145.09731,24
147.11269,34
173.09209,868
190.11893,99

Name: PROPIONYLCARNITINE
Precursor_mz: 218.1386841
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
57.03384,8
60.08103,121
85.02847,1000
144.1021,24
159.06525,148
218.13887,313

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
56.04982,40
57.8036,12
57.84711,13
70.63528,14
73.04687,61
74.12241,14
88.01566,24
88.02156,367
96.41904,12
134.02702,1000
160.04289,16
160.93842,23
174.95372,318
190.94876,89
191.00093,40
192.96445,256
192.98293,29
204.96423,324
207.03221,444
208.59666,13
208.96089,64
209.01158,587
210.9911,108
222.97505,277
223.06291,602

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
97.03976,22
123.02628,11
125.0419,6
139.05754,8
149.04211,7
166.06853,26
167.05276,21
184.07932,14
192.0477,8
199.0898,16
209.07468,30
227.08495,1000
245.09558,127

Name: OCTANOYLCARNITINE
Precursor_mz: 288.2169344
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
57.03379,9
57.07015,24
60.08102,112
85.02847,1000
109.1012,8
127.11184,49
144.10191,24
229.14365,149
288.21698,583

Name: DECANOYLCARNITINE
Precursor_mz: 316.2482345
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
57.0338,10
57.07018,6
60.08099,106
71.0856,13
81.06995,13
85.0284,1000
85.1011,6
95.08545,12
144.10193,23
155.14297,42
257.17459,104
316.24799,401

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
55.05453,73
58.06545,6
59.07315,5
72.08084,1000
100.11206,9
118.08627,62

Name: ALLO-ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
55.93472,14
69.06991,48
86.09643,1000
132.10205,8

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
55.05453,73
58.06545,6
59.07315,5
72.08084,1000
100.11206,9
118.08627,62

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
55.93462,8
56.04977,450
57.03378,34
58.06546,7
74.02296,8
74.06007,1000
74.09538,5
84.04444,56
92.05775,11
102.05499,210
119.91862,6
120.06563,51

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
55.0545,24
55.93468,24
56.04971,32
57.07017,26
70.06534,5
71.92929,10
72.93713,15
73.94488,11
74.02368,89
74.95287,6
82.06515,571
84.08078,52
84.95953,10
89.05962,32
89.93992,8
90.94778,11
99.09177,28
100.07568,298
101.05981,6
105.93483,56
107.07023,5
117.10217,5
117.93476,9
118.94287,6
118.97904,6
127.0867,31
128.07059,1000
135.94574,5
145.0972,103
146.08113,88
163.10764,45

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
55.69907,6
57.05756,13
64.23613,5
70.06519,77
71.92953,7
72.08083,1000
72.93733,7
90.05502,519

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
56.0497,12
84.04443,1000
130.04991,150

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
55.9346,11
56.94247,90
68.98242,20
70.0652,1000
72.93714,46
74.95284,71
86.95269,47
86.99284,14
88.02195,9
88.96844,46
90.9477,68
97.07592,6
100.93217,16
102.94765,39
104.96341,84
114.98769,5
115.08659,74
116.0706,373
118.94289,16
122.97433,5
133.06439,5
133.09694,11

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
55.93469,5
60.01718,5
60.04462,1000
70.02888,29
70.06518,13
88.03935,136
88.07588,19
106.0499,46

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
55.02942,50
55.93472,45
55.94568,11
56.94256,44
58.06537,114
59.07318,59
68.70104,7
69.5326,7
71.92947,30
72.05569,698
72.08082,30
72.13125,7
72.93719,125
73.03969,431
74.93775,9
74.95296,34
76.03934,1000
89.93979,24
90.03728,8
90.94786,37
94.14923,7
94.43302,7
95.36816,8
99.9351,46
100.05064,24
100.07577,19
100.11199,25
101.03461,636
101.09649,7
108.71608,8
117.94568,17
118.06105,823

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
55.01819,249
56.94248,137
68.10011,31
68.98206,73
69.6972,25
72.03276,26
72.93719,44
73.02842,1000
73.54716,26
74.95273,92
86.95254,39
90.9477,63
91.05422,643
101.02335,844

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
108.01141,636
108.98748,6
108.99534,30
126.02201,1000

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
55.93466,73
56.94245,1000
58.94275,36
68.98222,175
69.80016,11
70.06532,17
72.93711,411
73.01351,20
74.95277,806
86.95277,500
86.99261,56
87.04389,55
88.02144,44
88.93193,27
88.96843,499
90.94769,767
91.94024,22
91.94684,11
100.93205,145
101.00834,84
101.02332,27
102.94766,376
104.96335,895
105.00316,17
105.0697,17
108.95782,12
115.03893,79
118.93367,18
118.9425,194
119.01911,65
120.9426,15
122.97372,32
132.9024,13
132.95836,25

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
58.94282,7
76.95301,12
79.05421,20
83.0493,10
88.95298,19
91.94041,9
93.06994,12
95.04909,8
97.06493,6
104.9482,59
106.96362,23
107.04919,1000
107.08534,11
108.05252,8
111.08038,5
120.94308,12
125.05971,51
135.0804,11

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
61.01088,6
61.0398,31
63.99789,11
68.01316,116
68.9972,5
77.03872,10
79.0212,627
86.02366,57
95.04895,6
111.01885,194
139.01385,83
157.02435,1000

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
51.02315,6
52.02649,6
53.03889,49
54.04223,40
63.94238,6
67.05436,7
71.04902,10
77.03859,66
78.04192,271
80.94505,196
81.06975,12
81.95284,24
82.03669,9
94.96066,45
95.04922,77
96.05244,290
96.96239,10
98.95558,131
99.04409,51
99.08064,5
105.04507,16
106.04815,49
110.95559,28
112.97115,149
113.05952,7
113.94273,14
116.96613,144
124.97074,14
126.95033,13
126.98679,67
128.96619,6
130.98184,332
131.95316,11
138.98685,26
141.00224,150
142.00385,252
142.98164,22
142.99634,10
144.96111,12
144.99742,338
154.98172,44
156.99747,154
159.01306,1000

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
60.04457,21
70.02881,120
74.02367,222
88.03933,1000
98.02374,9
99.00784,8
116.03423,368
130.04996,134
134.04477,987
158.04486,86
176.05527,6

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
55.93474,23
71.92934,27
72.93713,33
73.94502,19
89.93996,42
90.94781,21
91.05433,61
91.95564,16
95.04927,25
102.94743,6
103.05421,7
105.93484,147
117.93472,36
118.94291,15
119.04922,249
119.95061,8
121.06506,6
123.04406,359
123.9456,8
131.95056,29
133.96629,7
136.07579,1000
147.04407,228
149.96107,100
159.01274,19
165.05469,468
167.97159,9
182.08116,45

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
54.80159,44
56.10315,38
67.05424,57
68.01961,36
71.04944,45
79.0543,53
81.06971,60
83.08539,95
85.02814,52
87.20303,44
87.66801,44
91.05418,430
93.06985,97
95.04906,176
95.08532,119
97.06449,50
105.03333,136
106.93508,55
107.04936,98
109.06457,52
109.10148,83
113.05975,57
119.04922,1000
123.04405,697
123.08027,182
131.83266,49
137.05986,897
137.09567,77
147.0441,197
165.05386,181
165.09061,83
182.90189,91
182.99504,161
183.06491,110

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
57.03365,6
60.08099,165
85.0284,1000
144.10208,28
145.04953,146
204.12305,349

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
74.02367,6
117.07009,6
118.06512,73
130.065,7
132.08098,33
142.06549,9
144.04443,6
144.08087,112
146.06013,754
159.09177,60
160.07565,7
170.06001,40
174.95352,11
188.07069,1000
192.96373,8
205.09674,8

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
53.93936,47
56.04961,18
58.06539,20
60.08101,42
65.63752,8
69.93375,17
70.06506,34
70.9418,33
71.0783,9
71.94959,22
84.04446,327
84.95953,19
85.02843,16
87.94444,15
88.0391,11
88.0757,147
88.08152,7
88.95193,20
89.96004,10
90.05506,39
98.06007,1000
101.3291,9
102.05508,77
102.09138,14
103.03909,51
103.93939,123
114.95703,14
115.93929,9
116.07056,443
116.94682,10
139.11938,9
144.06552,428
161.98689,10
162.07634,91

Name: MANNITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
55.0182,13
55.0545,25
57.03378,101
61.02509,6
61.02863,108
67.05422,7
69.03362,1000
71.04928,44
73.02848,25
75.04411,5
81.03363,43
83.04919,228
85.02847,175
87.04418,96
91.03909,16
99.04411,159
101.05927,7
103.03904,55
111.04408,147
117.05477,15
129.05466,115
147.06535,117
165.07591,15

Name: MELIBIOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
60.51946,239
72.04785,252
74.92028,254
85.02843,1000
91.03949,324
95.82348,233
102.84321,296
127.03965,342
145.04976,532
156.52766,276
244.78358,340
306.18015,320
310.60831,254

Name: XYLITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
53.03881,17
55.01805,25
57.03374,840
59.04957,9
61.02858,63
69.03356,1000
71.01279,137
71.04916,117
73.02842,197
75.04416,15
76.95315,8
78.94978,16
81.0335,46
87.04398,54
88.95306,8
93.88765,5
99.04407,269
104.94804,32
105.02051,7
106.96365,9
107.42529,5
107.95051,6
117.05458,107
117.06339,9
120.94296,6
127.20427,5
128.98705,9
135.06532,49
153.07634,9

Name: XYLITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
51.58384,8
53.03889,52
55.01811,40
55.83479,8
57.0337,402
57.07002,14
58.94282,8
59.04935,46
60.45313,8
61.02852,47
62.99646,8
69.03355,1000
69.06937,9
71.01279,247
71.04913,238
73.02839,96
76.95309,17
78.94967,45
79.94875,10
81.03345,72
87.04382,25
88.95248,23
96.95987,14
99.04401,883
104.94791,68
106.96362,25
110.97529,11
112.99014,14
114.97063,10
117.05457,195
120.94288,13
128.98621,20
135.06462,31
143.00156,9

Name: MYO-INOSITOL
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
53.03886,18
57.03371,19
69.0336,129
71.0492,31
81.03352,1000
85.02843,118
85.03434,5
99.04399,47
101.02301,5
105.93494,6
109.02843,824
127.03893,49
130.98184,6
145.04964,17
163.06027,11
181.07181,10

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
53.0388,25
55.01814,104
55.64665,9
57.03072,15
57.03376,159
58.57598,8
59.04918,24
61.0285,52
68.99716,33
69.03357,463
71.01286,58
73.02843,846
76.30132,9
81.03352,60
85.02846,297
87.0441,229
93.13542,10
97.02844,751
97.0647,10
99.04377,10
105.93476,24
106.93541,14
113.02328,16
115.03899,1000
125.02335,301
133.04944,75
143.03371,17
154.98238,13
161.04436,31
161.09668,12
163.71936,9
179.06444,55

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 35
53.03897,32
55.01814,22
57.03375,472
57.07011,11
59.04945,22
61.02858,51
62.85246,5
66.79134,5
69.03358,1000
71.01283,141
71.017,12
71.04919,125
73.0284,112
75.04416,14
76.95338,12
78.94977,30
78.99716,6
81.03355,48
87.04427,30
88.95282,15
96.01498,5
96.9604,8
99.04408,355
104.9481,40
106.96358,11
114.97112,5
117.05452,117
117.935,9
120.94329,7
121.03369,5
126.04752,6
128.98682,8
135.06522,30
135.94519,7
143.00252,8

Name: N-ACETYL-MANNOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-ZTVVOAFPSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
60.04459,7
61.02876,11
84.04443,481
85.02838,6
96.04457,20
97.0284,6
98.06011,19
109.02852,8
126.05498,1000
138.05499,336
144.06558,65
168.06558,52
186.07637,29
204.0869,46

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
56.04977,465
57.03366,29
74.06005,1000
84.0444,65
102.05499,201
120.06552,57

Name: HYPOTAURINE
Precursor_mz: 110.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
SMILES: C(CS(=O)O)N
Formula: C2H7NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
74.00603,21
78.09047,6
92.0165,1000
92.04977,8
92.35332,6
110.02707,630

Name: PURINE
Precursor_mz: 121.0508721
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
94.03997,31
121.05085,1000

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
84.04445,1000
85.02831,7
101.07105,52
102.05497,26
130.04993,769
147.0764,45

Name: ACONITIC ACID
Precursor_mz: 197.0056559
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
55.51218,302
67.05412,344
70.06519,283
77.61045,301
81.06981,1000
82.07314,518
84.04425,988
84.08096,377
85.04784,262
95.0855,870
96.08877,795
107.08538,299
144.99805,413
150.13609,397
172.0076,521
179.16161,816
187.88364,269
197.00641,377

Name: CITRIC ACID
Precursor_mz: 193.0342786
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
51.04095,19
54.71417,19
57.07058,18
61.02847,25
68.99714,81
91.75697,21
110.0202,22
111.00767,167
115.00254,28
129.01825,1000
130.92189,21
135.29292,22
139.00267,680
147.02837,48
157.01324,199
163.01604,22
174.09958,24

Name: N-ACETYLNEURAMINATE
Precursor_mz: 310.1132572
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 76
50.98668,10
56.04982,24
56.6466,11
57.03386,16
60.04463,172
67.05437,13
68.04958,124
69.03358,13
73.02831,31
79.0542,25
80.04945,44
81.03365,29
82.06521,32
84.04453,99
85.0285,90
94.02897,51
95.04935,45
96.0444,34
97.0287,15
98.05983,27
103.03895,116
106.06539,43
107.04932,27
108.04441,56
109.02867,43
110.05998,69
111.04423,13
112.03934,239
120.04436,61
121.02842,1000
122.06022,35
123.04393,121
124.03963,49
124.07587,27
125.02328,34
126.05518,109
128.03471,21
130.04996,159
132.04419,36
134.06027,46
136.03946,133
138.0547,67
139.03966,34
140.07057,25
142.05042,19
148.03937,16
150.05507,135
151.03905,228
152.07109,33
154.04967,150
155.03426,59
164.07066,20
166.05019,109
167.03391,603
168.06548,59
170.08138,41
172.06035,138
178.0498,112
179.03378,295
179.05127,19
182.04526,40
184.0607,45
185.04495,24
186.07674,48
196.06076,195
197.04451,419
208.06088,23
214.07108,176
215.05539,120
226.07126,31
232.08145,191
238.07138,36
250.09171,84
256.08267,91
274.09204,677
292.10281,100

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
56.04976,27
57.03372,25
60.04461,407
61.02858,20
68.04949,45
69.03367,54
70.06522,60
71.04933,6
72.04444,687
72.22722,5
73.0287,8
77.61649,7
80.04949,44
81.03359,30
84.04443,1000
85.02842,233
86.06016,30
90.05493,19
96.04442,117
97.02842,88
98.0601,223
99.04396,20
101.02344,7
102.04828,9
102.05501,45
103.03901,13
108.0444,38
109.02814,26
114.05508,115
114.06349,13
115.03913,14
116.07069,9
126.05496,256
127.03898,87
127.98754,6
130.86699,7
143.38438,6
144.06555,300
145.04984,19
162.0761,839
180.08658,43

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.0654,93
59.07319,114
118.08625,1000

Name: BETAINE
Precursor_mz: 140.0681966
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
53.03882,103
55.26111,11
67.40855,10
69.03339,23
74.09644,636
77.03855,206
79.9489,17
80.94485,21
80.99451,13
95.04916,259
96.07827,122
98.95504,12
105.04475,41
105.0538,14
114.08904,16
115.96973,12
116.96699,16
129.9855,24
130.9818,34
140.06825,1000

Name: THREITOL
Precursor_mz: 123.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
57.03383,112
59.04937,91
60.93822,64
61.02861,51
61.05661,17
65.12065,17
67.05421,30
69.03361,1000
77.03847,34
78.94857,48
79.05431,186
80.60094,19
80.99284,29
81.06971,22
83.82866,17
87.04416,293
90.90308,38
93.93557,44
94.94319,39
95.04919,191
99.00344,31
105.03323,41
105.0547,101
106.03685,23
113.01894,47
123.04391,93
123.05491,64

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 126.0314558
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
79.98966,6
80.97369,18
90.99445,7
97.00499,87
98.00014,14
98.98419,50
108.02106,33
109.00497,1000
126.0315,604

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
70.02885,28
71.03661,26
73.02836,19
74.02368,1000
79.94878,8
88.03932,232
89.04126,8
89.04714,143
107.94981,6
108.01138,120
117.93444,19
135.94496,8
136.00638,187
154.01688,126

Name: ALLANTOIN
Precursor_mz: 159.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
57.03372,41
61.03979,12
69.03355,17
71.01276,49
73.02824,11
77.03857,14
78.04189,44
80.94505,21
83.01277,23
85.02837,1000
94.96082,9
95.04926,10
96.05245,31
98.95563,16
99.00756,7
99.01909,6
101.02321,12
106.04808,5
112.9712,23
113.02327,44
116.96607,12
126.98685,11
130.98177,40
140.96628,6
141.00244,20
141.01819,7
142.00383,33
144.99739,34
156.99754,16
159.01341,108
159.02911,298

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
74.02365,6
117.06975,5
118.06514,89
118.07462,5
130.06505,8
132.08081,41
142.06519,7
143.07341,8
144.04462,5
144.08087,117
146.0601,812
159.09178,69
160.07607,5
170.06024,38
188.07066,1000
205.09753,7

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
55.01816,7
56.04976,144
73.02834,16
74.02371,59
74.06007,356
84.0444,65
85.02836,7
101.02339,131
102.05499,1000
120.06558,220
126.05507,11
138.05516,9
184.06039,31
202.07094,26
220.08153,101

Name: GALACTITOL
Precursor_mz: 183.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
53.03876,18
55.01813,237
55.05455,74
57.03376,650
57.04464,13
61.02861,141
65.03849,10
67.05431,16
69.03359,780
71.04918,125
73.02463,12
73.02845,152
74.07133,250
75.04408,27
75.34319,10
80.59688,9
81.02829,21
81.03355,396
83.04916,570
85.02843,443
87.04417,89
91.03915,91
96.8709,11
99.04409,959
100.51732,11
101.05943,27
103.03896,212
111.04404,648
129.05463,1000
147.06541,84
165.07607,72
182.97842,10
183.08493,15

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
56.04977,12
84.04443,1000
130.04993,145

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 168.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
55.93473,6
68.04935,13
71.92931,7
72.93716,7
73.94498,7
78.03385,190
80.04943,24
89.94003,8
96.04438,130
105.93487,41
106.02879,107
112.03941,6
117.93481,11
122.02352,21
124.03934,1000
131.95041,11
140.03416,8
144.99716,7
149.9613,20
150.01855,870
168.02882,24

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
124.05054,248
142.06111,40
181.07187,1000

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
138.05496,12
148.03935,350
166.04994,1000
184.06055,202

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
57.01971,5
57.04497,1000
57.07224,6
74.07127,438

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
91.05429,101
109.0648,9
119.0492,106
137.05975,1000
154.08675,6

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
56.04973,10
84.04443,1000
130.04991,153

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
68.04971,9
93.04478,87
95.06043,176
97.03985,17
121.03967,815
139.05025,1000

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
69.03328,7
86.06004,1000
87.04411,39
104.07073,19

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
56.04967,6
84.08083,1000
129.10187,10
130.08633,308
147.11288,24

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
91.05429,101
109.0648,9
119.0492,106
137.05975,1000
154.08675,6

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
74.02363,108
77.03874,13
81.23054,7
88.03931,25
89.03672,6
91.15036,6
93.62942,6
94.06516,1000
94.27689,6
99.00772,134
99.01508,10
104.04939,67
105.71784,6
118.06496,119
120.04438,191
122.06071,7
128.05003,6
132.04437,44
133.10051,6
136.06369,11
136.07578,402
146.06006,699
150.05499,363
154.80319,6
163.08629,88
164.07076,94
167.70863,7
174.05493,444
184.86896,6
190.5997,6
192.06551,690
209.09254,21

Name: DEOXYURIDINE
Precursor_mz: 229.0818975
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
57.03389,7
57.82515,5
69.03351,43
70.02879,13
71.04929,42
72.68324,5
73.02837,36
81.03358,104
96.00852,9
96.01778,5
99.04406,170
113.03453,1000
117.05466,239
141.00056,21
142.00388,22
152.35947,5
164.75691,5
170.02655,7
171.03029,7
184.55565,5
227.02145,7

Name: 1-METHYLADENOSINE
Precursor_mz: 282.11968
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
150.07742,1000
282.11954,141

Name: PICOLINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
78.03387,375
96.04441,984
106.02879,459
124.03938,1000

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
65.09413,14
87.84737,15
88.73598,15
103.81775,16
124.17123,23
126.80418,15
185.04204,1000

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.06538,1000
58.09278,6
75.09175,48

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
56.0498,1000
102.05513,32

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
60.05585,725
70.0652,1000
72.0808,43
97.076,8
98.06004,9
112.07888,9
112.08698,107
113.07067,14
114.10255,18
115.08648,23
116.07059,674
130.09756,258
130.10683,5
133.09621,6
140.08188,9
141.06595,9
157.10844,75
158.09244,256
175.11897,763

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
70.02882,48
88.03931,1000
141.00037,6
186.0162,15

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
56.04978,47
88.02159,389
134.02707,1000
160.04233,11
177.06996,5
207.03288,6
223.07492,95

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
60.08087,10
71.07328,7
86.09641,54
97.02852,19
104.10689,34
112.05052,40
124.99998,15
166.06097,13
184.07333,1000
226.08218,59
246.02805,25
264.03958,741
280.09467,49
360.06027,199
378.07172,56
489.11078,10

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
58.06543,11
68.04958,249
86.06006,1000
114.05503,15
132.06557,370

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
60.04457,11
84.0445,99
88.03938,1000
102.05507,345
130.05031,12
148.06062,92

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
70.0304,5
70.06518,1000
97.07601,6
115.08659,71
116.07055,374
133.09711,10

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
70.06512,19
85.02853,24
98.06007,1000
116.07059,573
131.03395,19
144.06552,368
162.07605,239

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
77.03865,8
105.99584,116
124.00645,1000
141.0009,6
170.01187,90

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
55.01815,21
57.03378,39
59.04926,5
61.02858,11
69.03362,26
71.01271,7
73.02842,39
85.02841,52
87.04391,9
97.02846,24
103.03896,13
110.03487,7
115.03897,55
133.04958,71
136.01421,50
153.04071,1000
154.02449,9

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
68.75002,6
70.04269,7
70.06519,385
75.48743,6
83.0603,9
90.86721,7
110.07131,222
115.08661,1000
131.96063,6
166.06108,67
176.08186,274
204.07678,124
221.10321,663
249.09814,979
263.11356,17
327.15872,6
335.64832,7
346.15176,23
363.17743,490

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
56.04976,10
84.0808,1000
130.08627,285

Name: AGMATINE
Precursor_mz: 131.1291225
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES: C(CCN=C(N)N)CN
Formula: C5H14N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
60.05585,365
72.08081,1000
84.95941,18
97.07616,63
114.10258,278
131.12915,111

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
60.0446,56
70.02882,329
74.02366,53
82.94173,5
87.05533,362
88.03934,1000
98.02365,25
99.00777,30
115.05033,31
116.03423,92
129.06569,15
130.04994,496
133.06078,423
140.03412,10
157.0602,7
158.04482,613
175.07097,14

Name: N-ACETYLGLYCINE
Precursor_mz: 118.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
51.25482,8
58.06532,11
59.07316,8
72.04428,10
72.93706,9
76.03933,1000
79.11991,7
86.79673,8
90.87556,6
92.71445,9

Name: ERYTHRITOL
Precursor_mz: 123.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
57.03374,219
59.04939,75
60.93823,152
61.02852,220
69.03357,1000
69.57906,32
72.04837,44
77.03843,49
78.9485,76
79.05421,348
81.06984,43
87.04408,700
90.90315,146
93.93515,62
94.94353,60
95.04315,33
95.04922,377
99.00303,48
105.03343,54
105.05449,59
113.01871,77
123.04424,117
123.05537,243

Name: BIS(3-AMINOPROPYL)AMINE
Precursor_mz: 132.1495236
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-N
SMILES: C(CN)CNCCCN
Formula: C6H17N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
58.06536,457
70.06517,44
75.09167,100
98.09644,1000
115.12298,682
132.14951,455
132.15872,7

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 176.0553484
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
60.04461,22
70.02882,114
74.02364,215
88.03932,1000
98.02371,7
99.00753,8
116.03422,367
130.0499,147
134.04477,985
158.04478,103
176.05579,8

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
56.0498,6
57.03382,15
58.02921,7
60.04464,40
61.02844,6
68.04961,39
69.03355,21
70.02876,17
72.04444,243
73.02841,23
74.01929,10
74.02369,111
80.04985,10
81.06963,6
84.04437,18
85.02844,82
86.06013,26
87.0439,8
96.0445,42
97.02851,17
97.06507,6
98.06002,38
104.03389,18
106.87986,6
112.03934,12
114.05499,172
115.03912,49
116.0706,13
124.03927,13
132.06552,1000
133.04953,100
142.05005,19
150.07613,329
160.06065,48
178.07126,93
196.08156,717

Name: ALPHA-GALACTOSE 1-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
57.03374,33
57.39743,28
58.29839,25
61.02869,384
64.43882,27
69.03374,36
73.02828,148
81.03348,38
85.02842,824
91.03901,663
97.02843,384
98.98418,1000
99.04393,46
115.03883,27
127.03894,287
145.04967,389
163.06003,117

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
72.0808,1000

Name: MEVALOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYVXNLLUYHCIIH-UHFFFAOYSA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
53.00248,13
53.71265,9
59.04946,11
67.05439,65
69.06995,1000
71.04916,406
84.95943,24
85.02798,16
85.0648,15
89.05962,91
95.04936,40
95.84938,7
103.03899,27
103.67036,9
113.05965,316
126.59213,10
131.0703,97

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
60.08098,491
87.04408,1000
146.11754,753

Name: PHOSPHOCHOLINE
Precursor_mz: 184.07387
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YHHSONZFOIEMCP-UHFFFAOYSA-O
SMILES: C[N+](C)(C)CCOP(=O)(O)O
Formula: C5H15NO4P+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
60.08099,103
71.07301,17
86.09641,518
98.98402,15
104.10692,10
124.99985,322
166.06273,7
184.07332,1000

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
69.03359,20
97.02821,7
98.98415,49
136.06178,1000
195.00545,8
202.07243,6
330.05948,217

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
51.14992,7
53.0389,14
53.06999,7
54.79515,8
57.03356,15
61.02868,11
66.37181,7
67.86784,8
69.03362,196
72.45433,8
73.02824,10
81.03352,122
85.02841,219
97.02865,67
98.98418,1000
99.04422,32
109.02847,832
127.03898,538
140.44987,7
145.0497,84
154.75325,8
207.0051,21
225.01558,127
243.02626,225
250.99583,8

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
81.04467,6
83.06042,33
108.05572,33
109.03976,65
126.06628,1000

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
56.04968,7
60.08101,455
67.05424,7
84.08084,999
86.0967,5
130.08635,1000
144.13814,25
189.15981,459

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
95.02404,10
98.9843,9
112.05058,1000
178.06125,42
306.04861,50

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
53.03894,7
57.03374,46
59.04905,8
61.02859,14
63.82452,5
69.03356,89
71.01284,22
71.04929,25
73.02828,12
75.04401,18
81.03341,29
99.04407,54
117.05474,9
119.87267,5
172.08681,84
198.06638,18
200.08182,37
216.07677,35
225.96202,7
243.08765,757
244.07201,8
302.71494,6
316.12906,7
359.13614,55
377.14523,1000

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
55.93467,17
72.93705,7
79.94885,23
80.94504,43
81.02237,6
81.95264,7
84.0807,26
91.05428,410
91.10925,5
98.9556,7
107.95053,10
109.06477,12
112.03945,6
112.07597,5
112.97138,12
113.94233,7
116.96637,9
117.93468,31
118.06494,21
119.0492,454
127.15939,5
129.98587,8
130.98177,20
135.94571,18
136.07578,1000
144.00175,6
144.99741,16

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 142.0263704
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
56.94233,278
62.11544,148
69.73772,142
74.45159,168
78.0418,561
80.86687,157
93.59278,161
96.05252,198
97.96894,350
113.96387,443
122.78858,200
142.02635,1000

Name: O-ACETYL-SERINE
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
53.9394,6
60.04462,431
70.02884,71
84.04436,45
88.03933,1000
102.05494,55
103.93943,14
106.04988,684
130.04997,76
131.03369,38
148.03943,17
148.06065,22

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
60.081,200
85.0284,57
102.09132,65
103.03897,270
162.11238,1000

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
60.04459,19
67.05431,5
69.06998,5
84.08084,787
85.06481,25
101.1071,28
102.09142,9
112.07565,17
126.09135,102
129.10226,1000
130.0863,344
147.11275,142
153.10225,68
154.0862,7
171.11293,59
172.09698,64
189.12343,258

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
65.03851,7
80.04946,7
90.03366,9
105.05721,6
106.0414,17
117.04471,57
118.05243,5
133.05214,34
135.0553,14
136.03931,37
146.04747,7
148.03915,10
163.05084,7
164.03415,35
168.02916,83
181.06073,1000
210.03967,48
227.0661,32

Name: 3'-CMP
Precursor_mz: 324.059127
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
95.02402,6
97.0285,33
112.05052,1000

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
88.03939,21
118.06503,23
130.06509,320
132.08067,115
142.06526,14
144.08067,40
146.06003,256
156.08081,14
158.0842,7
159.09166,982
160.07553,37
169.07593,38
170.05997,129
174.09135,9
183.09152,41
184.07564,62
187.08652,168
188.07054,1000
201.10219,696
205.09714,146
211.08661,21
229.09758,70
230.08052,11
247.1077,28

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
78.03387,26
80.04948,63
96.04441,18
106.0287,7
124.03936,1000

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
69.06995,114
86.09638,1000
132.10201,15

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
68.0496,22
69.03358,232
86.06007,214
87.04409,1000
104.07069,41

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
60.04459,1000
70.02879,34
88.0393,126
106.04984,45

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
69.04482,39
94.04008,18
95.02402,121
112.05053,1000

Name: CYSTEINE
Precursor_mz: 122.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S
Formula: C3H7NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
51.41876,8
57.98756,7
58.99524,496
66.52848,6
76.0216,1000
86.98997,277
91.07908,9
92.74264,8
93.06424,7
94.06519,22
105.0005,274
105.03309,7
115.64488,8
116.60938,7
122.02702,51

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
57.45922,5
83.63818,6
108.01144,655
108.99551,28
126.02203,1000

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
70.0652,594
86.06001,15
87.09176,6
97.07613,25
113.07091,600
114.05499,120
115.08661,278
116.07053,84
130.09772,6
131.08165,5
133.09729,8
141.0658,36
142.0497,14
159.07643,1000
176.10283,25

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
112.05052,1000

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
137.04581,1000

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
53.03883,14
55.01816,37
55.93466,10
60.04462,5
68.04958,78
69.0337,8
72.04443,23
73.02839,21
86.06004,1000
96.04437,40
97.02847,10
105.93473,5
114.05499,563
115.03891,16
132.06537,47

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
92.04949,16
94.0652,79
110.06006,8
137.07103,1000

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
61.03989,36
68.01323,114
68.99727,6
69.00848,7
77.03867,13
86.0237,61
95.0493,9
111.01896,214
139.01413,75
141.00017,11
157.02451,1000

Name: PYRIDOXAMINE
Precursor_mz: 169.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CN)CO
Formula: C8H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
106.06509,54
124.07559,21
134.05998,199
151.08659,321
152.07054,1000
169.097,73

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
73.02857,6
136.06187,1000
252.10912,37

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
53.03889,10
81.03349,1000
113.03443,10

Name: LAUROYLCARNITINE
Precursor_mz: 344.2795347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
57.03379,9
57.07024,8
60.08103,127
71.0856,7
85.02846,1000
95.08553,16
109.10131,18
144.10185,24
183.17441,45
285.20612,125
344.27939,781

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
69.03351,12
81.03351,10
97.02847,1000
110.03521,5
112.32642,5
136.01424,7
153.04076,318
154.02524,6
213.01666,5

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
70.06519,1000
97.076,5
115.08654,69
116.07055,378
133.09697,10

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
56.04975,362
73.01067,69
89.98695,6
90.03724,1000
100.01401,5
100.02158,108
101.00568,32
118.0321,81

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
70.02884,49
88.03931,1000
186.01595,15

Name: N-ACETYL-METHIONINE
Precursor_mz: 192.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
56.04975,294
61.01086,162
68.04955,11
74.0237,7
74.06008,14
98.06007,726
102.05495,66
104.05283,983
133.03178,390
144.06555,1000
146.06339,189
146.07657,9
150.05835,473
174.05853,19

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.06541,44
72.08086,36
84.08081,71
112.11209,906
129.13863,1000
203.22313,127

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
55.02947,7
69.03371,11
82.03992,9
97.02848,482
110.03496,1000
124.05045,6
127.06148,595
128.04547,256
136.05035,10
152.04543,27
164.04547,20
170.05605,8
178.06065,15
188.04538,40
205.07207,8
206.05626,196
224.06607,51
304.03305,8
322.04239,12
339.06903,23

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
135.03018,17
152.05669,1000
346.05435,50

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
88.02158,231
97.02853,21
99.04395,13
134.02708,814
136.06186,1000
232.06392,9
250.07451,66
385.1304,12

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
56.28863,7
77.03838,8
79.0541,20
85.25475,8
89.65155,8
95.04907,11
96.50286,12
106.06511,178
121.06471,276
123.04358,13
124.77222,9
134.05997,372
135.06755,17
137.05966,19
141.00014,15
148.07602,12
149.05972,477
151.06316,17
162.06392,7
166.08618,1000
172.60698,9

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
68.04953,27
83.06029,67
95.06032,1000
112.08682,239

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
94.04013,10
119.0351,28
136.06174,1000

Name: SELENOCYSTAMINE
Precursor_mz: 248.940367
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNGIKJLVQNCRRC-UHFFFAOYSA-N
SMILES: C(C[Se][Se]CCN)N
Formula: C4H12N2Se2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
121.95027,23
186.85588,30
203.88258,1000
248.94037,13

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
56.04982,13
57.03377,8
60.04459,231
61.02859,10
68.04948,19
69.03363,35
70.06518,37
72.04442,358
80.04958,17
81.03358,14
84.04441,561
85.02838,125
85.03424,5
86.06011,12
90.05495,12
96.04438,68
97.02842,91
98.06011,116
99.04405,6
102.05517,28
108.04452,23
109.02839,8
114.05504,73
115.03908,16
116.07085,5
126.04448,9
126.05491,149
127.03892,65
132.06604,6
144.06551,238
145.04974,15
162.07603,1000
180.08643,70

Name: N-ACETYL-ALANINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
54.33804,6
55.93456,20
56.94238,8
61.56682,6
63.71949,7
70.73518,6
74.95301,7
86.06001,69
88.96815,7
90.05498,1000
98.27408,7
105.23907,6
114.05482,7
132.0658,7

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
60.05583,193
63.80718,5
69.03367,12
83.06039,10
86.06004,510
87.04407,894
95.82061,5
104.0706,230
111.05528,81
128.0818,150
129.06584,40
146.09241,1000

Name: 2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
68.99722,116
71.02413,25
77.0387,13
78.94958,5
79.02117,10
95.04883,6
96.00774,9
114.01856,29
139.01389,1000
141.00047,7
157.02455,556

Name: THIAMINE MONOPHOSPHATE
Precursor_mz: 345.0786383
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
Formula: C12H18N4O4PS+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
81.04469,43
122.07121,1000
126.03716,113
224.01398,109
345.07834,23

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
60.04462,267
60.70186,7
68.04964,37
69.0336,14
70.06493,15
72.04432,11
80.04943,40
81.03363,19
83.04938,13
84.04443,391
96.04438,232
97.02828,100
97.05206,10
98.06001,218
99.04388,18
108.04416,65
109.02863,58
116.07048,12
126.05494,1000
127.03906,70
138.05498,831
140.07071,9
144.06549,868
150.05493,27
152.33356,8
168.06563,188
186.07611,459
201.46555,8
204.08653,233

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
57.07012,21
59.04927,19
67.05434,31
69.06999,30
70.02873,29
72.04439,114
73.02845,29
85.06478,74
86.09657,27
87.08051,13
90.05496,1000
95.04928,45
96.08098,8
98.02363,110
100.03909,21
103.07529,60
113.05958,21
116.02538,8
116.03421,151
124.07565,134
131.07063,11
142.08632,81
156.10167,16
160.09734,20
166.08595,38
174.11221,40
184.09674,273
202.10735,366
220.11784,326

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
55.05454,8
60.04463,22
72.03996,9
72.04443,139
72.0808,490
114.09135,1000
131.11792,101

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
94.02863,6
122.02359,33
140.0341,1000

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 174.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
65.03871,42
79.0416,12
80.04954,8
92.04948,1000
108.04436,261
110.06007,5
156.01134,321
160.01299,10
174.02196,250

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
58.99519,9
61.01083,199
73.01069,10
74.0059,31
86.98988,15
88.02156,94
88.03914,11
89.00553,1000
102.98486,32
105.00055,18
107.01607,27
116.01643,130
117.00041,284
134.02699,285
135.01099,243
144.99522,19
162.02223,47
163.00587,686
180.03232,121

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 190.0709985
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
84.04441,285
102.05495,149
130.04985,1000
144.06546,29
148.06036,129
172.06027,21
190.07101,5

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
97.02838,93
137.04575,1000

Name: 2-AMINO-2-METHYLPROPANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.06535,1000
59.04931,15
104.07047,25

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
69.06995,48
86.09639,1000
132.10196,11

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
53.03892,11
55.0545,456
56.04975,309
57.03358,6
59.04935,93
60.20972,6
61.13175,6
62.0662,6
67.68483,5
72.08086,27
82.06501,59
82.77788,6
83.0491,181
83.0546,12
90.6981,6
100.07571,234
101.05972,1000
102.59106,6
118.0862,96

Name: N-FORMYLGLYCINE
Precursor_mz: 104.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UGJBHEZMOKVTIM-UHFFFAOYSA-N
SMILES: C(C(=O)O)NC=O
Formula: C3H5NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
55.93457,90
58.02898,640
58.06544,152
68.57094,25
72.65889,22
72.93745,31
74.82212,24
76.03932,1000
77.60849,28
85.96284,42
86.02367,159
96.49825,26
99.95327,26

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
56.04971,9
60.04458,19
69.04485,15
80.04957,6
81.04474,567
83.06037,63
95.06039,185
95.06734,8
97.07616,8
107.06032,50
124.08694,1000
125.07087,112
142.09752,294

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
136.06183,1000
268.10403,60

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
53.03889,15
81.03349,1000
127.05017,45
207.07658,17

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
58.06535,8
68.04956,134
86.06003,1000
132.06554,176

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
81.04476,1000
127.05022,238

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
56.04976,227
62.99024,6
72.04443,22
74.02367,111
74.06004,268
80.01647,158
84.04443,114
85.02842,16
91.0211,6
100.03949,18
102.05498,1000
163.05374,23
181.06403,57

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
58.0654,46
72.04439,13
72.08077,45
84.08075,76
99.09158,20
100.07565,872
112.11202,855
129.13855,1000
171.14908,771
227.22298,37
245.23355,429

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
50.46059,6
69.03349,13
73.78409,5
97.0284,91
98.98422,22
136.0618,1000
148.06171,6
162.07693,6
176.05614,8
176.99443,30
190.0719,12
204.08795,27
214.07216,15
232.08304,36
250.09219,16
312.04901,146
330.05954,638

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
52.23825,72
56.90236,72
63.95852,79
64.96452,77
90.05503,1000

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.06538,16
60.081,235
104.10699,1000

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
68.04964,10
95.06056,12
96.06821,178
97.07607,121
109.07607,654
126.10259,1000

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
60.08099,64
86.99598,6
87.04407,1000
87.09571,5
146.1176,90

Name: N-FORMYL-METHIONINE
Precursor_mz: 178.0532402
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
56.04975,388
57.03381,7
61.01084,218
74.02378,14
74.06004,37
78.72575,5
83.43208,5
84.0444,534
85.02838,12
87.02647,27
102.04705,5
102.05492,139
104.0528,1000
130.04987,922
133.03174,560
150.0584,221
150.07216,10
160.04312,6

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
96.05566,7
108.05539,12
110.0713,21
135.0665,19
137.08215,45
138.06616,83
163.06139,56
181.07188,1000

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 221.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
132.08081,14
134.06003,93
146.05975,6
148.07596,19
158.06003,24
160.03972,6
160.0757,124
162.05489,683
175.08646,39
186.05487,47
204.06551,1000
221.09219,10

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
56.04968,25
57.03366,8
60.04462,180
61.43489,6
63.30742,6
68.04946,21
69.03355,13
70.06522,32
72.04445,496
80.04943,27
81.03349,21
84.0444,388
85.02846,55
96.0443,45
97.02831,60
98.06006,98
99.04416,14
102.05499,14
108.04436,40
109.02854,20
114.05492,28
115.56221,6
126.04463,9
126.05508,132
127.03902,33
140.00017,7
144.06554,174
145.05005,12
162.0761,536
166.01701,20
170.0128,20
182.011,9
206.01178,19
224.02185,48
242.03288,1000
260.04337,40

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
56.04975,989
57.03371,93
57.14607,7
58.06535,18
74.02356,32
74.06004,1000
76.10765,7
84.04443,428
93.92503,8
102.05497,841
107.43163,7
120.06571,76

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
55.0545,45
56.04976,38
74.02364,78
82.06513,574
84.08084,59
99.0918,25
100.07568,306
101.05957,6
127.08665,26
128.07059,1000
145.09721,92
146.08119,87
163.10782,40

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
58.06541,60
72.04514,5
72.08084,1000
72.11872,5
75.09173,69
84.08091,33
112.11211,289
129.13864,104
146.16522,68

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
83.06035,31
93.04467,25
95.06034,61
110.07124,1000
156.07674,176

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
60.05584,149
70.02483,7
70.02879,58
74.02364,93
86.07133,49
87.0554,12
88.03929,782
98.03503,40
99.00784,18
99.01897,6
112.05051,182
116.03409,166
116.04497,31
130.05046,7
130.06105,104
131.04514,282
134.04474,424
140.04541,20
158.04172,8
158.05605,153
159.04037,20
176.06654,1000

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
56.04983,15
84.04442,1000
85.02833,17
102.05497,283
130.04988,242
148.06044,49

Name: N-ACETYL-GLUCOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-RTRLPJTCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
60.04462,12
81.03341,12
84.04443,92
96.04443,44
97.02847,17
98.0602,59
99.044,8
109.02857,30
126.05501,276
127.0389,12
138.05501,1000
144.06552,209
168.06554,198
186.07607,116
204.08687,88

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
61.85181,24
63.78104,17
65.23083,18
90.05497,1000

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
72.04436,11
86.0713,111
114.0662,1000

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
58.94285,14
76.95316,28
78.94978,7
79.05413,20
81.03352,10
82.93318,6
84.95976,9
88.95269,39
91.94012,14
92.9481,9
93.01263,12
93.06965,33
95.0492,26
97.06521,9
104.94814,117
106.96383,52
107.04915,1000
107.08566,34
108.05253,18
109.06512,9
111.02316,13
111.04431,7
111.08062,12
120.943,30
125.03918,16
125.05978,12
125.09615,12
132.94185,6
134.95863,5
135.08052,24
150.59212,5
153.0542,16

Name: DIHYDROOROTIC ACID
Precursor_mz: 159.0400327
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
51.93365,7
53.03882,12
53.89755,8
54.04227,12
59.18768,9
61.03986,106
64.51244,9
66.58899,8
70.02882,510
70.60906,8
71.0128,242
71.0239,28
72.00796,26
74.02366,803
76.61546,8
77.03841,28
78.04192,108
80.94492,60
81.95255,12
87.05536,567
88.03932,1000
89.02335,83
94.96075,41
95.04919,12
96.05254,44
98.02363,31
98.95566,45
99.00772,146
104.64712,8
107.5239,8
110.9557,14
112.97124,75
113.03452,798
114.01855,44
116.03412,144
116.96615,26
117.02931,10
126.98682,39
130.98198,78
131.04514,115
138.98672,15
141.00275,80
141.02972,40
142.00375,61
144.99721,83
154.98166,16
156.99741,40
159.01323,312
159.03983,279

Name: QUINIC ACID
Precursor_mz: 193.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O
Formula: C7H12O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
55.05446,8
65.03875,23
67.05434,97
69.03359,639
77.03854,36
83.04916,385
85.02854,66
87.00769,48
87.044,10
93.02692,9
93.0335,141
95.04916,802
97.02838,37
98.15388,6
101.05985,45
111.04405,1000
115.03915,18
121.02847,123
129.0546,838
136.01526,5
139.03896,328
147.06514,256
157.04958,104
157.06392,7
193.06998,18

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
55.0293,43
72.05564,707
73.03963,448
76.03929,1000
100.05047,20
101.03456,676
108.34864,6
113.44254,7
118.06102,782

Name: EPINEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
57.05757,25
58.06538,20
107.04919,56
120.08088,32
133.05266,8
135.04405,101
137.05957,19
148.07558,31
151.06285,28
166.08627,1000

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
56.96506,5
69.06993,76
84.95968,68
86.09637,1000
103.12316,5

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
92.04945,29
94.06516,43
110.06017,12
138.05495,1000

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
58.06535,1000
84.04441,84
84.04986,6
124.07565,17
130.04987,57
142.05048,5
161.09204,384
169.09695,25
170.08113,24
197.09254,27
215.1026,153
227.1024,26
273.10892,31
290.13474,37

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
60.04459,46
68.04964,18
69.03362,21
70.06521,23
72.04442,1000
80.04942,41
81.03338,9
82.06532,6
84.04443,62
85.02845,34
96.04438,467
97.02855,20
98.06002,115
99.04417,7
102.05507,8
108.04418,22
109.02841,10
114.05501,24
116.07064,7
126.05498,267
127.03865,26
132.06557,8
144.06558,150
145.04961,6
162.07607,350
180.08665,12

Name: 4-HYDROXY-PHENYLGLYCINE
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LJCWONGJFPCTTL-ZETCQYMHSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)N)O
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
55.93464,9
71.92929,12
72.93703,12
73.94508,8
89.93961,10
91.95582,6
95.04911,100
105.93471,44
117.9348,15
123.04395,497
131.95035,7
149.96133,23
151.03889,1000

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 253.0083719
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
57.28675,35
60.18388,46
75.40205,40
119.01044,552
120.96601,1000
126.09342,49
131.49806,48
155.0313,44
165.57504,47
173.04202,78
173.25819,42
179.72212,46
234.94601,96
234.9975,181
253.00804,997

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 179.055014
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
50.90321,11
53.03894,22
55.01814,249
57.03373,654
59.0494,80
61.02857,183
69.03355,546
71.01276,204
71.04939,12
73.0284,1000
81.03374,48
81.06968,12
85.02837,780
87.04403,153
97.0284,652
99.00759,14
103.03907,155
105.93468,20
106.93485,11
111.57809,11
113.0237,16
115.03893,817
125.02332,319
133.04948,834
156.03015,10
159.01361,33
161.0089,13
161.09599,18
179.06412,78

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
77.03843,9
91.05434,20
93.06987,80
103.05405,18
121.06471,1000

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
53.03889,20
67.05435,10
77.0386,77
78.94984,13
79.05405,6
93.06976,7
95.04915,1000
96.96027,5
97.06497,13
105.04474,12
111.04398,9
114.97054,5
121.02844,471
128.98634,9
139.03899,248

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
132.04437,38
160.03935,170
178.04985,888
188.03421,85
206.04478,1000

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 120
54.84938,9
67.05435,20
69.07017,16
69.65827,11
76.07343,12
77.0386,15
79.05431,26
81.06989,50
83.04903,35
85.02893,12
88.18956,10
91.05408,43
93.06989,64
95.08552,42
97.06487,259
99.0441,33
105.06983,65
107.04923,18
107.08549,54
109.06493,118
111.08089,13
117.07008,38
119.08553,96
121.06479,1000
121.10107,33
123.0804,130
128.61063,14
129.06982,32
131.08508,72
133.06444,23
133.10146,42
135.08022,110
137.09624,31
141.07002,35
143.08562,90
145.06503,18
145.1013,141
147.08057,67
147.11707,117
149.09624,34
149.13188,15
155.08548,42
157.10118,113
159.08101,60
159.11687,84
161.09628,53
161.13248,25
163.11139,74
167.08575,25
169.10127,119
171.08052,36
171.11644,75
173.09613,81
173.1326,31
175.11192,86
177.1273,21
181.101,38
183.11642,80
185.09634,61
185.13338,60
187.11226,110
189.12775,39
193.10208,22
195.11678,60
197.09625,18
197.13298,40
199.11172,45
199.14821,25
201.12804,59
207.11664,31
209.13219,79
211.11368,13
211.1487,51
213.12672,57
215.14375,34
217.12408,13
219.11583,15
221.13254,32
223.11241,20
223.14867,52
225.12674,70
225.16415,22
227.14296,34
229.15891,25
231.13794,23
233.13171,16
237.16359,17
239.14311,88
239.17821,16
241.15881,112
243.13599,13
243.17354,32
247.14951,15
249.16336,68
251.14334,72
251.1794,34
253.15901,31
261.1601,12
263.14355,22
263.1796,26
265.1586,42
267.17429,226
268.18143,30
269.15485,32
269.19,128
273.16226,25
279.17456,40
281.15372,39
281.19012,71
285.18506,30
287.2009,14
291.17392,86
297.18463,148
299.20081,26
309.18454,263
315.19614,41
327.19571,358
345.20691,139
360.58057,12
363.21646,981

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
51.32243,21
60.93806,91
71.04903,50
76.93272,27
77.94057,37
78.94871,123
79.05413,39
81.06983,190
83.04894,39
83.6552,21
85.06457,62
90.94858,160
91.9408,22
93.93562,76
94.9435,72
95.04895,48
95.08571,118
97.06453,30
99.04394,93
103.40307,23
105.06963,38
106.94351,1000
108.95921,539
109.02853,30
109.06473,306
111.04394,63
116.96631,27
122.93813,175
123.0442,34
123.08038,268
127.06548,28
127.07539,513
130.98152,25
131.82083,21
134.93813,53
136.95412,96
140.94902,43
141.0546,45
141.09084,113
143.00185,22
144.99715,52
146.38141,26
151.03651,36
151.07532,271
154.96452,65
155.42235,26
156.99695,22
159.01338,30
168.9968,28
169.04736,84

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
86.0601,6
143.07303,11
159.06781,47
174.09128,1000
198.09035,6
216.10179,52
233.12894,17

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
144.0444,233
162.0549,972
172.03926,73
190.04979,1000

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
59.96981,24
61.02856,106
62.13655,25
62.8718,24
72.04442,748
73.02834,59
85.38344,29
90.05494,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
53.03896,12
65.03873,5
77.03859,76
92.04947,31
93.05744,18
94.06515,976
95.049,26
105.04452,5
120.0444,1000
138.05498,482

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
117.06995,9
144.08078,1000

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 208.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
103.05434,6
120.08073,1000
131.04889,13
149.05977,12
162.09123,113
166.08621,255

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
172.08682,148
190.09752,7
198.06621,46
200.0817,46
216.07663,92
226.06169,5
243.0876,1000

Name: CIS-CAFFEIC ACID
Precursor_mz: 181.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
89.03852,19
107.04916,13
117.03344,60
135.04402,101
145.0284,214
163.03891,1000
181.05104,7

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
60.21126,6
82.03649,5
91.05407,9
93.07012,46
103.05419,80
109.05218,7
110.06039,6
120.08077,1000
137.4836,5

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
117.06975,27
143.07317,13
144.08069,1000
162.0912,116

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
119.03568,6
126.01203,25
133.05058,7
134.05865,24
152.01497,14
167.03854,1000

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
117.06996,7
118.06502,5
132.08076,214
144.08076,1000
175.12292,12

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
89.0386,21
117.03343,120
134.03589,7
145.02835,756
149.05971,56
162.03098,6
163.03886,37
177.05452,1000
195.06473,11

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
130.06517,33
132.08073,147
142.0654,23
144.08075,351
145.076,247
159.09166,1000
170.05995,82
187.08653,643
204.11281,22

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 88
51.17677,12
63.55002,12
67.05444,19
69.06944,15
69.16131,16
71.22399,12
72.5433,13
75.93773,12
76.03924,311
79.05424,22
81.06985,46
83.63703,13
85.06472,47
91.0541,25
93.07002,35
95.08546,53
105.06994,43
107.08533,86
109.10088,46
114.05496,15
116.02351,13
117.13683,12
119.08559,53
121.10117,51
123.0803,24
123.11656,19
125.09612,14
131.08566,50
133.10089,65
135.11665,39
143.08569,45
145.10126,69
147.11726,50
149.0966,21
156.06598,14
157.10138,77
158.08127,174
159.11699,98
161.13235,45
169.10092,31
171.1161,68
173.13263,29
175.11124,18
175.14801,26
183.11661,54
185.09514,24
185.1328,54
187.1104,17
187.14799,29
189.12755,27
195.11563,23
197.13269,32
198.11288,20
199.14836,119
201.16376,29
203.14307,14
209.13237,343
211.14899,74
212.1263,18
213.16368,142
215.17935,24
223.14793,58
224.12726,17
225.16364,73
227.14305,222
227.17976,100
229.1581,21
237.16348,44
239.17828,26
241.15933,34
241.19499,58
243.17407,31
249.16551,17
255.17377,38
263.17859,23
277.19464,22
290.17508,13
293.22562,30
295.20609,28
295.23978,24
309.25708,22
319.24203,433
337.25235,726
355.26071,18
394.27188,25
408.31015,23
412.28455,1000
430.29495,118

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 68
55.05468,19
59.54008,14
76.03932,326
81.0701,61
83.08546,17
85.06508,41
93.07031,48
95.08571,63
105.06992,36
107.08561,65
109.10142,44
119.08575,53
121.10167,61
133.10094,83
135.11703,82
137.09702,19
145.10156,44
147.11717,113
149.13261,108
151.11188,19
156.06578,24
157.10086,23
158.08104,198
159.11725,78
161.13248,119
163.11182,58
163.14772,29
171.11728,18
172.0959,25
173.13217,20
175.11215,23
175.14827,161
177.12708,77
183.11728,23
185.13335,46
187.14865,43
189.12759,18
189.16338,91
191.1427,25
197.13206,27
199.14879,47
201.16391,225
203.1438,31
203.17963,28
210.11417,21
211.14799,71
213.16389,43
215.17955,117
217.15834,27
225.16295,32
226.14232,21
227.18044,36
229.15909,37
229.19514,19
231.17108,19
238.14456,55
239.1792,39
243.21075,31
252.15862,21
257.1904,22
265.19818,20
304.19064,24
321.25797,212
339.26767,318
374.39346,16
408.20761,17
414.30002,1000
432.31119,26

Name: 2-HYDROXYPYRIDINE
Precursor_mz: 96.04438978
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UBQKCCHYAOITMY-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1
Formula: C5H5NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
78.03387,213
96.04439,1000

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 175.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
57.38141,16
70.06517,16
77.03868,22
78.54916,19
81.96481,18
82.94186,126
93.95821,18
95.07813,21
96.9573,34
98.95956,27
100.95239,88
114.96812,96
118.9631,36
128.94777,19
128.98438,47
129.0311,313
132.97839,127
140.98315,35
142.99867,100
144.08063,58
144.979,26
146.99324,87
156.97946,27
157.02614,387
157.03944,14
158.9937,89
159.01369,23
160.01282,19
161.00938,1000
175.03676,86

Name: 3-AMINO-5-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
65.03879,26
68.01313,5
82.06521,10
92.04951,105
93.03355,45
108.04443,34
110.06011,129
111.04387,8
136.03944,131
154.0499,1000

Name: 10-HYDROXYDECANOIC ACID
Precursor_mz: 189.1485205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCCO
Formula: C10H20O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
55.05447,89
57.03369,90
57.07005,75
59.04924,11
60.7835,11
63.31945,10
66.60524,10
67.05432,118
69.06992,934
71.04912,137
71.08553,21
79.05424,156
81.06982,244
83.04893,67
83.08548,281
85.06461,22
85.24358,10
87.04406,15
87.08067,20
93.06988,412
95.08548,303
97.06481,387
97.1178,11
99.08025,17
101.05957,31
107.08549,521
108.80024,11
109.10115,158
111.08026,121
111.1168,127
115.07505,37
119.60841,12
135.11671,1000
149.69843,10
153.12723,393
174.99049,13

Name: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 566.3816304
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MLKLDGSYMHFAOC-AREMUKBSSA-N
SMILES: CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Formula: C28H56NO8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
60.081,29
86.0964,148
104.10677,7
124.99986,62
184.07329,1000

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
51.29347,17
55.01818,201
55.93472,22
55.96408,19
56.94248,194
59.80619,19
60.07641,23
66.58098,31
68.98234,127
72.82717,22
72.9372,133
73.02843,831
74.95284,154
77.61358,21
79.05369,24
84.29351,21
86.95258,55
86.99245,47
90.94774,184
91.05423,1000
100.93207,29
101.00819,27
101.02336,584
102.94727,45
104.94736,24
104.96324,73
118.94239,37

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
80.04959,9
108.04439,33
136.03938,1000
154.05052,13

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
69.06995,118
136.06181,1000
148.06171,306
204.1041,9
204.12421,247

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
67.05428,10
79.05441,14
81.06984,28
85.01075,5
91.05376,7
93.06979,31
95.08564,61
98.09639,25
101.04201,760
104.98282,63
105.06972,37
106.07776,7
107.08537,8
121.06448,6
123.08048,56
127.05764,188
135.02644,7
137.04198,57
138.04971,29
140.10661,25
145.01419,6
155.05243,17
161.04532,1000
171.02963,202
189.04028,876
206.06642,11

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 110
55.05442,28
61.02852,52
79.05422,46
81.06969,59
83.04894,50
91.05421,38
91.76549,21
92.0423,19
93.06983,72
95.08552,44
97.0648,292
99.04398,42
101.0233,141
103.03918,24
105.0698,69
107.08536,51
109.06462,137
117.0699,53
119.08554,300
121.06478,562
121.10082,39
123.0805,168
129.06958,36
131.08528,87
133.06439,36
133.101,61
135.08046,156
137.09592,34
141.0692,30
143.08542,126
145.06474,36
145.10107,143
147.08006,156
147.11678,91
149.09631,70
155.08546,70
157.10121,142
159.08075,83
159.11667,144
161.09627,98
161.13068,24
163.07486,21
163.11177,151
167.08472,44
169.10143,135
171.08116,51
171.11685,121
173.09647,138
173.13226,46
175.11169,70
181.10107,75
183.11647,161
185.09634,95
185.13249,117
187.11174,189
189.12749,54
193.10245,23
195.11722,89
197.09625,41
197.13243,79
199.11168,69
199.14754,43
201.12715,100
203.14433,22
207.117,80
209.1321,116
211.11203,45
211.1476,46
213.12741,127
215.14241,31
217.10135,19
221.13272,46
223.11145,26
223.14786,112
225.12578,102
227.14288,78
229.15901,30
233.13412,37
239.14331,254
239.17354,26
241.15869,485
247.14845,24
249.12674,36
249.1638,104
251.14305,173
251.17375,28
253.16016,25
257.15323,31
263.14325,47
263.1796,66
265.15836,54
267.14035,41
267.17401,262
269.15424,26
269.18991,63
273.16336,42
279.17596,24
281.1539,96
281.19,202
285.18478,44
287.19788,26
291.1745,275
297.18555,70
299.20013,103
309.18469,1000
327.19547,837
345.20526,157
369.20557,109
387.21567,64
405.22684,744

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
130.06514,1000
176.07062,66

Name: METHYL VANILLATE
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
59.01308,18
77.03859,46
77.04342,5
79.05424,208
95.04913,19
107.04915,502
109.02855,21
123.04385,12
124.0519,592
125.0597,7
139.07527,30
151.03897,1000
152.04178,8
183.06528,180

Name: BENZYLAMINE
Precursor_mz: 108.0807753
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CN
Formula: C7H9N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
65.03864,7
79.05408,16
80.04956,14
91.00257,6
91.05422,1000
107.04877,11
108.0448,8
108.05705,6
108.08073,31

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 123.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
53.03883,24
67.05429,11
77.03857,135
95.04912,1000
105.0444,8
123.04397,332

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
91.05426,98
95.04919,36
119.04917,158
123.08026,6
136.052,12
151.07535,1000

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
128.04942,390
146.06001,1000
156.04434,123
174.05492,709

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
115.05418,8
132.08076,23
160.07556,1000

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.03851,23
95.04916,6
105.03349,1000

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
50.11517,24
67.03149,24
94.0412,97
117.05707,97
118.06506,40
122.73511,30
153.06903,40
157.06497,27
161.02264,33
171.08046,31
180.08023,35
181.06465,207
184.05182,46
185.05937,73
197.06013,116
199.07578,235
209.05907,70
210.06763,117
216.95053,51
225.05534,32
225.07843,56
226.08537,60
232.94646,55
237.05402,109
255.0654,41
287.9278,74
307.48343,27
319.06775,28
324.97186,274
325.97827,72
335.96536,47
336.97049,77
339.95935,29
351.98218,62
352.99045,539
381.96957,564
466.86179,63
479.89487,1000

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
51.9669,26
57.03378,523
75.04398,51
83.01302,26
86.06007,1000
99.84467,29
104.07063,374

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
56.04976,763
61.01085,268
72.9372,8
74.02379,25
74.06007,77
75.02628,13
84.0445,37
85.01046,8
85.02835,28
87.02631,110
102.05496,285
104.05283,1000
104.11882,5
105.00023,12
105.0369,20
105.93468,20
133.0318,837
150.05844,110

Name: CYS-GLY
Precursor_mz: 179.0484892
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
SMILES: C(C(C(=O)NCC(=O)O)N)S
Formula: C5H10N2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
50.79873,21
58.9953,149
59.04949,31
67.05404,21
72.77594,24
74.95271,27
76.02158,1000
76.03912,29
85.82285,23
86.98984,56
105.06982,25
105.93491,46
106.93499,37
116.01655,452
119.08482,40
123.04256,27
130.47849,28
132.95872,28
133.101,34
144.01157,225
161.09576,42
161.13234,42
162.02202,354

Name: CYSTINE
Precursor_mz: 241.0311249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
Formula: C6H12N2O4S2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
73.02844,13
74.00149,7
74.00593,93
74.02367,347
76.02139,9
88.03954,25
92.01645,12
105.00055,8
120.01139,679
122.02703,414
136.97238,23
151.98347,1000
153.9991,103
177.99905,98
195.02586,87
205.99408,8
224.00459,15
241.03107,274

Name: THYMIDINE
Precursor_mz: 243.0975476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
69.03367,21
71.04921,18
73.02831,16
81.03352,39
99.04409,66
110.02343,14
117.0546,127
127.0502,1000
193.13928,8

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 298.0968364
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
61.01086,28
75.02631,12
97.02844,22
136.06183,1000
145.03168,17
163.0424,13
298.09698,36

Name: ALPHA-GLUCOSE 1-PHOSPHATE
Precursor_mz: 261.0369946
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXXFSFRBOHSIMQ-VFUOTHLCSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
53.03892,5
57.03384,9
61.02867,16
69.03365,32
73.0284,6
81.03357,14
85.02847,342
91.03899,11
97.02853,133
98.98422,1000
99.04411,20
109.02834,34
127.03909,116
145.04971,83
163.06042,10
225.01642,9

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.02915,7
59.06063,276
70.02884,121
76.03934,45
88.03934,1000
105.06588,55

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
65.03875,80
82.06526,9
92.04951,420
93.03356,83
110.06008,1000

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
65.03872,15
68.04955,5
80.04941,8
82.06509,7
92.04952,27
93.03357,48
108.04447,46
109.05209,6
110.06007,29
111.04418,7
136.03944,89
154.0499,1000

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 173.0209506
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
57.03376,12
80.94511,152
81.95284,18
94.96075,5
98.95595,35
98.9842,1000
110.95544,6
112.97134,30
113.94282,13
116.96619,27
124.97105,6
126.95067,14
126.98691,24
130.98192,70
131.95338,11
141.00262,5
142.98198,10
144.9615,16
144.99753,131
154.98186,61
156.99759,5
159.01318,70
159.98459,18
172.99249,105
173.02069,6

Name: PIMELIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
50.20634,6
58.38102,6
67.05437,19
69.06999,1000
70.45631,6
73.06485,115
78.04195,13
78.65197,7
79.05423,143
81.03355,19
97.06488,305
115.07539,133
125.05981,854
141.19781,6
143.07034,248
146.9938,9
156.88742,7
159.01266,11
161.00986,29
161.08121,12

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
62.93571,79
67.05429,36
69.03351,47
77.03842,87
78.94975,310
79.0541,85
80.94567,72
83.04896,56
87.51145,32
93.06982,103
95.04922,1000
95.05968,40
96.96,109
97.06475,143
100.67531,33
107.02769,28
108.94095,119
109.10165,36
110.97573,83
111.04425,36
111.06351,123
111.08058,74
111.86482,37
112.85472,29
114.22993,28
114.97078,138
121.02824,165
121.03947,281
121.06478,46
122.04763,147
122.57838,35
124.93656,42
125.03822,61
128.98625,207
130.9816,34
139.03885,90

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
64.85685,80
69.22417,71
72.44263,84
90.94897,80
106.94359,145
108.95969,106
109.06412,92
109.85193,102
113.7921,91
163.27138,82
169.04716,1000

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 174.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
130.06523,19
146.06009,37
174.05501,1000

Name: AZELAIC ACID
Precursor_mz: 189.112135
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCC(=O)O
Formula: C9H16O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
54.11818,7
55.01805,15
55.0545,191
59.04934,11
62.52207,7
67.05431,94
69.03355,78
69.0698,49
79.05424,66
80.86927,8
81.06992,78
83.04906,18
83.08553,282
91.05421,8
93.06988,48
97.1012,1000
101.09594,12
107.08549,244
111.08051,28
117.06993,15
125.09609,919
135.08015,92
143.10616,37
153.091,69
169.60262,8
171.1015,261
189.11218,81

Name: DETHIOBIOTIN
Precursor_mz: 215.1390184
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
67.05427,8
69.06989,13
77.03845,6
78.04169,6
93.06976,6
95.08555,11
99.05528,13
109.10115,23
111.05545,9
119.08565,6
136.11209,32
137.0963,11
141.00056,10
142.00388,16
151.12271,6
154.12251,23
158.02684,5
159.03006,7
179.11786,214
197.12845,1000
215.1391,70

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
86.05999,7
115.05415,7
132.08081,20
160.07567,1000
184.07567,6
201.10167,10
202.08615,44
219.11301,14

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
55.05476,99
60.08325,79
63.072,81
67.05413,195
81.06984,174
83.08549,315
91.0545,476
95.0491,246
95.08517,328
99.04427,150
105.03364,173
105.93452,168
107.04899,174
109.06473,104
109.10118,234
111.62436,91
119.04906,1000
119.08547,87
123.04391,617
123.08053,347
130.08238,106
131.50038,91
137.05971,895
137.09605,121
147.04358,160
149.29158,91
149.96205,94
150.96237,114
151.03571,156
165.05344,361
165.09026,202
182.90187,310
182.99477,334
183.06314,228

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
53.29018,44
84.64697,55
99.53861,56
106.94319,47
132.34935,54
134.7296,51
149.42387,51
169.04695,1000

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
52.08416,19
61.64048,19
65.03243,22
108.4761,25
114.45174,22
144.55002,22
159.08,27
197.07849,1000

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
55.01815,16
55.05453,151
56.47914,5
67.05424,10
69.06998,113
69.07405,10
79.05436,10
82.94168,7
83.08554,1000
87.08049,15
88.75693,5
93.06994,25
95.08572,8
95.24709,6
97.06493,9
111.08047,284
121.06493,11
129.0909,39
130.29263,6
139.07532,111
142.99916,8
148.59856,6
157.08609,256
161.00928,29
175.09657,49

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
65.03878,8
93.03365,13
95.04916,48
121.02843,1000
138.05498,341

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
107.04917,75
111.04388,18
135.04401,312
153.05457,1000

Name: N-ACETYL-LEUCINE
Precursor_mz: 174.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
60.04465,6
72.0443,6
86.09641,1000
128.10696,187
132.1019,261
156.10164,7

Name: 1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE
Precursor_mz: 180.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
Formula: C10H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
115.05402,10
117.06986,144
137.05974,109
145.0648,591
151.07521,16
163.0753,868
180.10185,1000

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
122.03645,11
137.05974,1000
138.06317,22
183.06244,6

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
130.06509,1000
190.0864,12

Name: 4-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
54.59438,70
65.03868,81
69.06994,119
74.10459,73
79.05408,357
81.24654,92
92.90333,265
93.01252,264
97.01063,106
97.02876,88
97.06468,296
104.9475,84
107.08536,100
111.02305,418
120.58117,85
125.03902,259
125.05985,1000

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
61.94664,19
62.93591,25
65.03867,217
69.14129,20
74.86168,19
77.61426,21
78.94975,234
79.05422,50
79.95741,32
80.94586,38
82.07893,21
83.04917,89
93.03357,807
93.06942,25
95.0492,26
95.93359,23
96.96033,91
97.06508,25
107.04917,48
108.94121,77
110.05471,23
110.97609,50
111.0441,1000
111.06329,59
111.08052,25
113.83488,28
114.97085,97
115.36401,21
121.0298,38
121.03989,87
121.09936,23
121.27326,21
124.99068,20
128.98636,161
130.98219,22
134.89853,20
135.26091,25
139.03912,197

Name: PYRIDOXAL
Precursor_mz: 168.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
94.06511,32
106.06511,15
122.06004,34
150.05498,1000
168.06546,31

Name: HOMOGENTISIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
67.05437,11
95.04921,32
106.94345,7
123.04402,1000
151.03903,88
151.05809,6

Name: SEBACIC ACID
Precursor_mz: 220.1543321
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
55.04786,11
55.05441,15
65.30824,11
67.05421,37
69.06989,68
73.0643,12
79.05412,30
81.07005,138
83.04906,25
93.06999,87
95.08553,60
97.0649,62
97.10123,80
97.10764,15
107.08505,20
111.11657,53
121.10122,416
124.43153,13
127.1881,13
131.08566,46
139.11174,728
146.0592,14
149.09644,90
157.12325,19
167.10626,49
185.11729,1000
203.12782,638

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
130.0652,1000
204.10222,12

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
57.07008,11
57.93496,19
58.94287,91
74.93736,22
75.9453,33
76.95323,135
79.05414,19
84.95957,50
86.21259,8
88.95316,189
89.86308,8
91.94038,95
92.94818,55
93.06986,24
94.96339,9
97.0649,15
100.79192,10
104.94816,1000
106.96371,523
107.04893,17
107.0855,29
109.06466,18
111.02354,11
116.95946,18
120.943,191
121.00716,17
121.06455,13
121.10067,16
122.95856,27
132.94296,49
134.95859,88
138.95345,33
139.07495,45
148.54512,8
149.09604,15
152.96916,36
153.03119,10
155.04628,11
167.03154,12

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
79.05433,7
103.05419,42
105.03346,35
118.06506,5
120.08078,110
130.06511,189
131.04904,6
133.05223,60
148.07559,1000

Name: 3-METHYLADENINE
Precursor_mz: 150.0774212
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSASIHFSFGAIJM-UHFFFAOYSA-N
SMILES: CN1C=NC(=C2C1=NC=N2)N
Formula: C6H7N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
123.06634,6
133.05081,20
150.07744,1000

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 39
55.05463,231
55.46898,95
59.93741,104
67.05433,167
79.05441,129
81.06994,252
83.08529,284
90.75846,93
91.05406,450
93.06961,110
95.0488,296
95.08553,396
96.42403,102
99.04408,154
99.4869,119
105.0334,207
105.93439,237
106.93472,149
107.04945,126
109.06513,118
109.10114,180
111.04386,116
113.05978,146
119.04948,983
123.04406,773
123.08037,449
123.11735,111
137.05966,1000
137.0959,157
147.04306,133
150.96234,232
151.03499,120
154.90739,123
165.05365,402
165.09151,219
182.00955,102
182.90259,386
182.99565,471
183.06378,229

Name: BIOTIN
Precursor_mz: 245.0954394
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
97.03974,24
123.02625,13
139.05736,11
149.04214,7
166.06856,24
167.05289,20
184.07899,14
192.04788,11
199.0898,18
209.07433,31
227.08482,1000
245.09538,123

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
146.06003,1000
192.06538,61

Name: PETROSELINIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 83
52.30523,34
55.05448,201
57.03366,131
57.07014,638
61.62617,38
63.19297,33
63.89423,36
67.05427,423
69.03368,47
69.06993,559
71.0493,161
71.08561,406
79.05418,172
80.15643,39
81.06987,845
83.04902,77
83.08551,527
85.06481,164
85.10123,351
86.58559,43
91.05446,109
93.06999,380
95.0493,43
95.08544,1000
97.06495,230
97.10116,394
99.08047,110
100.43419,36
105.07001,78
107.08556,435
107.92255,37
109.10115,803
111.04405,41
111.08038,187
111.11703,131
113.09615,115
119.08561,95
121.10107,527
123.11675,366
125.09624,119
127.11183,103
133.06471,38
133.10176,119
135.08005,51
135.11673,487
137.13258,219
139.11179,107
141.12706,61
145.10277,63
147.11697,76
149.09688,47
149.1326,302
151.14796,113
153.12737,90
155.14377,61
156.17914,36
161.1319,41
163.14781,222
165.1636,59
167.1431,119
169.15852,46
173.13194,49
177.16386,111
179.14261,59
181.15834,45
183.11526,50
191.17906,70
205.19511,91
219.21028,112
223.2061,50
229.19516,113
237.22058,40
247.20575,169
247.24117,242
248.24452,45
251.20366,54
259.58133,36
265.18417,64
265.2164,408
265.25238,124
282.99469,157
283.22485,377
283.26349,481

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 115
55.05437,11
58.1343,10
61.14941,10
67.05421,16
70.73401,10
71.82967,11
79.05413,36
80.16585,11
81.07011,56
83.0491,75
85.06489,11
87.04385,33
91.05409,41
93.06988,82
95.04888,14
95.08559,59
97.06471,205
101.05975,83
105.0697,70
107.08557,109
107.25138,12
109.06482,84
109.10116,26
113.4371,10
116.68508,11
117.0696,32
119.08571,84
121.06471,490
121.1002,22
123.08029,193
129.06987,18
131.08539,81
133.10107,89
135.08028,87
135.11671,35
137.09593,20
143.08536,55
143.52161,12
145.10107,100
147.07991,54
147.11655,68
149.09645,39
155.08517,30
157.10091,82
159.08028,32
159.11676,90
161.09636,62
161.1321,26
163.11168,99
169.10065,83
171.08017,23
171.11658,97
173.09561,50
173.13217,36
175.1114,104
177.12718,37
181.10121,26
183.11621,61
185.09584,17
185.13255,51
187.11189,51
187.14807,23
189.12715,60
193.12213,43
195.11676,33
195.13622,12
197.09683,16
197.13229,53
199.11246,18
199.14885,15
201.1272,36
203.14386,13
207.11722,13
209.13254,52
211.11102,15
211.14806,68
213.12675,27
215.14259,23
219.11745,22
223.11086,15
223.14784,43
225.12784,17
225.16394,24
227.1427,29
229.15855,42
233.13181,18
233.1554,15
235.14767,41
237.12614,20
237.16425,11
239.14326,24
241.15875,61
245.1535,23
249.16393,17
251.14395,24
251.17982,57
253.15846,60
253.19193,22
263.17926,15
265.16077,26
265.19431,64
267.17484,32
269.18887,108
271.16913,27
271.20483,26
275.1796,64
281.1907,54
283.16943,17
283.20502,39
293.18964,243
299.20041,20
311.20047,271
329.1658,25
329.21063,597
347.22128,1000

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
91.05418,36
119.04913,202
123.04404,7
147.04398,1000
165.05444,14

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
56.3244,88
67.79968,79
90.05498,1000

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
70.06522,1000
116.07065,224

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
60.04483,8
62.06028,12
68.04961,15
70.06519,849
88.07568,1000
106.08624,684

Name: NICOTINAMIDE
Precursor_mz: 123.0552888
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
78.03396,15
80.04952,133
96.04436,28
106.02887,15
123.05532,1000

Name: THYMINE
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
54.03405,6
56.04976,8
82.02869,22
84.04443,79
109.03969,83
110.02367,314
127.05018,1000

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
83.06043,15
90.97669,93
93.04465,13
95.06041,45
110.07132,1000
122.07133,132
136.08705,9
138.06606,23
146.07158,22
152.08191,80
152.0955,5
156.07683,546
158.96429,7
164.08189,219
180.07672,99
181.10837,137
192.0766,64
198.08736,18
209.10318,39
210.08733,429
227.11377,135

Name: URIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
55.01811,5
57.03374,12
69.0335,7
70.02882,14
73.02864,13
85.02837,13
96.00787,10
97.02837,12
113.03456,1000
115.0388,17
133.04979,16

Name: ELAIDIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 83
55.05447,234
56.93037,34
57.03378,64
57.07014,582
67.05434,412
69.06992,576
71.0492,149
71.08559,442
73.57221,35
79.05448,193
81.06989,859
83.0855,457
83.51814,35
85.06483,126
85.10107,274
89.86025,40
91.05435,42
93.06996,387
95.08557,1000
97.06491,171
97.1012,457
97.7352,35
99.04366,36
99.08039,133
99.19512,34
103.9156,36
105.06975,60
107.0857,323
107.43278,40
109.06509,47
109.10122,681
109.10752,25
111.08052,107
111.11745,197
111.12547,35
113.09598,71
119.0856,107
121.10124,527
123.0808,43
123.11675,355
125.09599,134
125.1327,38
127.11148,60
131.08644,50
133.10118,93
135.08153,43
135.11682,563
137.09593,43
137.13301,186
139.11229,95
141.1277,72
145.10175,65
147.11696,106
149.09616,80
149.13234,326
151.14841,120
153.12738,43
155.14252,76
159.11702,55
161.13258,55
163.11252,39
163.14801,205
165.1646,63
167.14291,84
173.13242,69
177.16385,133
183.17627,42
189.16396,53
191.18011,84
205.19588,61
219.2106,129
223.20506,42
229.19624,80
237.22169,50
247.20557,148
247.24202,159
251.1796,50
265.18716,52
265.21646,325
265.25302,160
282.99457,135
283.22458,354
283.26337,473

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 88
57.10165,5
67.05463,6
79.05441,34
81.06966,20
83.04915,35
91.05407,10
93.06966,10
95.08557,14
97.06482,670
105.06967,12
107.08541,19
109.06477,498
117.06949,7
119.08553,22
121.06468,18
121.10143,9
123.08076,41
131.0854,16
131.23747,6
133.10088,20
135.08086,7
135.11729,8
137.09631,6
143.08557,8
145.10112,23
147.08119,13
147.11668,20
149.09593,22
151.19986,6
155.08534,11
157.10114,19
159.11726,33
161.09596,16
161.132,15
163.11157,29
169.10083,27
171.11745,27
173.0961,11
173.13261,23
175.11189,13
175.1292,6
175.1478,11
177.1268,16
181.10097,13
183.11736,18
185.13234,28
187.11119,9
187.14807,16
189.12636,11
195.11659,15
197.13251,19
199.14839,10
201.12695,12
203.14287,19
209.13309,25
211.14844,18
213.12784,7
213.1631,9
215.14281,10
217.15994,6
221.1526,7
223.1483,10
225.16403,16
227.14142,10
229.15878,13
235.14819,9
241.15848,15
243.17523,16
247.17017,6
249.16391,15
251.17931,24
253.15956,27
253.19182,25
265.19464,15
267.17508,8
269.15799,9
269.18939,58
271.20593,28
275.18076,11
281.19006,20
283.20587,17
287.20129,11
293.19052,50
299.20023,51
311.20016,103
317.21228,16
329.21085,102
347.22141,1000

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
55.05458,39
56.04978,7
57.07008,37
60.04459,1000
67.05433,112
69.07,77
70.06523,18
71.0492,14
74.0602,6
79.05403,9
81.06438,5
81.06991,170
83.08553,95
85.10121,12
95.08555,199
97.1012,92
109.10117,102
111.11691,29
123.11657,37
125.13213,6
137.13228,10
151.14764,5
240.26881,43
254.28406,207
266.28409,135
267.26797,7
284.29465,1000
302.30518,276

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
54.53302,89
61.03717,101
61.98477,93
63.42544,112
64.95731,100
73.72637,109
93.46324,102
117.05762,507
160.01585,396
177.20512,122
180.05627,156
181.0647,231
184.05234,518
196.07687,171
197.06017,682
197.07857,103
198.0675,931
210.06783,436
211.03865,123
214.55669,119
216.95056,301
219.93878,338
224.07082,774
225.05426,334
225.07889,1000
226.06157,486
232.94498,270
253.04947,174
254.05716,666
259.9574,124
286.92007,224
322.95871,142
324.97241,360
338.95142,118
350.97382,160
352.96606,115
390.28262,122
408.18784,238
441.35019,119
450.8688,304
451.88217,102
477.1355,104
478.88574,543
507.86322,454
507.93796,120
605.79034,560
626.93292,108

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
132.06815,9
147.09164,1000

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 217.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 50
55.05454,282
57.03379,30
57.07019,169
59.0496,23
65.66605,16
67.05435,139
69.06998,420
69.07405,37
71.04914,62
71.08551,103
73.06473,23
73.27898,15
77.03854,19
78.04201,32
79.05414,120
81.06989,507
83.04929,48
83.08553,649
83.09114,38
85.06458,104
85.10108,54
89.32769,18
93.04975,19
93.06993,331
95.08553,364
97.06488,260
97.10117,485
99.08025,37
101.05955,44
107.08553,559
109.10111,151
111.08033,187
111.1171,40
113.09673,18
115.07555,44
115.1115,29
118.96552,19
121.10113,437
123.11668,90
125.09606,194
129.09079,23
135.11661,168
139.11179,92
139.14908,30
142.99542,36
143.99991,56
160.35555,19
163.14801,1000
181.15872,284
199.16962,21

Name: BIS(2-ETHYLHEXYL)PHTHALATE
Precursor_mz: 391.2842857
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJQHLKABXJIVAM-UHFFFAOYSA-N
SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
Formula: C24H38O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
57.07011,87
69.06991,32
71.08556,136
111.11664,21
149.02328,1000
167.03383,82
196.16975,56

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 63
62.40992,39
74.02366,346
77.7766,39
89.03859,84
90.04659,70
93.50435,43
95.72744,46
104.04938,88
105.05713,42
106.2208,40
115.0534,51
117.05733,482
118.06509,140
139.05414,38
141.07031,43
155.04887,58
167.0721,78
168.05962,44
168.08035,86
169.06506,141
179.04919,109
181.0648,179
196.07616,173
197.0598,476
207.04466,109
209.06001,64
216.95096,213
217.92194,118
223.06265,590
224.07071,252
225.05269,67
232.94598,242
242.9545,41
249.1257,43
253.04916,136
259.95639,306
278.33582,37
287.92584,56
309.94766,369
322.9556,578
322.99454,57
323.96408,1000
333.94751,54
335.96298,220
336.93469,107
337.94269,126
345.83493,101
349.96729,345
350.97693,808
351.95889,286
358.84119,88
360.82031,49
361.94162,59
378.94662,50
379.95398,449
408.24902,59
408.31662,91
448.84885,110
449.86053,40
450.86905,81
476.87012,62
604.78644,61
655.86261,40

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
53.93932,24
54.43415,11
55.93465,232
56.94242,67
58.06537,197
59.06997,17
59.07319,225
61.25537,12
70.94197,11
71.92937,29
72.0808,95
72.93719,139
74.0965,12
74.95264,40
82.59526,10
84.95977,97
85.96313,117
86.95275,75
87.06348,10
88.96859,41
89.93999,18
90.03719,24
90.94773,70
91.05432,135
100.11209,70
102.94773,89
104.96335,99
118.06528,1000

Name: DIETHYL 2-METHYL-3-OXOSUCCINATE
Precursor_mz: 203.0913995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OQOCQBJWOCRPQY-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C)C(=O)C(=O)OCC
Formula: C9H14O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
51.77123,37
55.05457,174
57.03395,57
57.0702,57
59.0494,33
67.05437,122
69.03374,65
69.06993,67
71.0492,64
79.05428,98
81.07003,87
83.08537,251
84.9596,50
91.0752,59
93.07015,79
97.10128,790
98.82644,41
101.02357,61
107.08575,306
125.09611,1000
129.01892,44
129.0544,294
129.21364,42
135.07991,304
140.89536,60
147.06584,392
153.09088,200
157.12257,55
161.09648,58
175.09311,52
175.11086,48
185.13345,55
189.01645,42

Name: OLEIC ACID
Precursor_mz: 283.2631563
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Formula: C18H34O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 109
50.78513,45
52.65616,42
55.05448,174
57.0338,86
57.0702,735
59.15699,48
60.28045,43
62.14167,49
64.03038,46
67.05432,409
69.06993,407
71.04913,208
71.08558,358
71.43924,46
73.02781,50
79.05438,226
81.03333,109
81.06989,993
81.07494,74
83.04913,180
83.08582,334
85.06474,126
85.1013,177
86.82668,48
91.05427,171
93.07001,471
95.04916,144
95.08559,1000
97.06488,272
97.10107,243
99.08078,114
101.02323,67
105.06976,153
107.0489,50
107.08556,495
109.06513,114
109.10119,637
111.04379,257
111.08036,194
111.11667,80
113.05954,132
113.09616,146
117.06973,81
119.08577,157
121.06513,73
121.10138,442
123.08091,106
123.11692,343
125.05994,85
125.09605,115
127.07431,65
127.11172,280
129.05492,50
131.08575,174
133.10126,192
135.08041,139
135.11696,499
137.09636,113
137.13235,124
139.07526,121
141.12648,84
145.10124,87
147.11671,215
149.09596,170
149.13242,335
151.11243,48
151.14772,64
153.09074,92
153.12729,65
155.07079,65
155.14224,69
159.11687,147
161.13274,72
162.98842,145
163.11165,107
163.14839,126
165.12781,107
173.13269,134
175.14726,82
177.16451,77
178.98331,73
181.12149,61
181.15933,71
183.13715,131
183.1741,71
187.14862,98
189.00516,50
191.17848,55
193.15747,55
201.16345,83
205.158,85
215.17937,64
219.05168,126
219.17395,134
223.16977,231
229.1954,104
237.18449,176
247.16896,245
247.20465,152
247.2422,113
251.15691,239
251.20325,85
257.08835,55
265.17972,368
265.216,454
265.24939,90
283.18826,617
283.22495,421
283.26263,429

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
84.95988,15
93.0127,5
103.05425,322
131.04918,1000
149.02357,8
149.05962,16

Name: DEOXYCORTICOSTERONE ACETATE
Precursor_mz: 373.2373355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-N
SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C23H32O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 75
56.03845,5
67.0543,10
69.07008,7
79.05423,38
81.06995,31
83.04922,39
85.06464,8
91.05445,11
93.06953,12
95.08551,21
97.0648,1000
101.02322,9
103.38797,6
105.07024,9
107.04883,5
107.08575,18
109.06476,730
119.0854,16
121.06518,7
121.10126,11
123.08044,55
131.08563,15
133.10103,16
135.08006,6
135.11703,8
137.0961,9
143.08588,16
145.101,31
146.4866,5
147.11708,13
149.09619,9
157.101,11
159.11725,21
161.13249,15
163.11159,14
169.10028,9
171.11656,25
173.1326,16
175.11174,7
175.14867,8
177.12697,22
181.10361,6
183.11722,14
185.13246,8
185.48209,5
187.11298,7
187.14801,13
195.11781,7
197.13239,8
199.14841,16
205.15785,6
207.11601,7
209.13304,8
211.14778,12
213.16322,17
217.15845,13
221.13089,8
225.1636,12
231.17503,8
235.1476,9
237.16342,17
243.1743,6
251.18074,5
253.19504,32
267.17712,7
267.20886,10
271.20505,24
277.19427,42
295.20584,123
302.11865,5
313.17667,9
313.2153,94
331.22629,119
355.22482,17
373.23688,521

Name: RAC-GLYCEROL 1-MYRISTATE
Precursor_mz: 303.2529856
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCBSHORRWZKAKO-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCC(=O)OCC(CO)O
Formula: C17H34O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
55.05456,54
57.03375,84
57.07013,951
61.24798,10
67.05433,266
69.06564,15
69.06995,313
71.08556,881
75.04398,50
77.18365,9
79.05401,11
80.01601,9
80.04205,9
81.06989,523
83.08023,11
83.08555,190
85.06457,14
85.10117,536
89.05958,56
95.08551,885
97.10119,244
99.11659,20
103.07523,43
109.03648,11
109.10117,455
111.11684,178
117.09106,18
123.11682,242
123.12704,14
125.13189,12
133.05072,9
137.13235,127
142.40901,9
151.1478,18
193.19499,33
197.32306,9
211.20566,293
214.91246,10
220.36095,9
229.21631,141
285.24222,1000

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 103
58.04492,8
67.05418,9
70.40139,8
73.99809,6
74.53587,7
79.05416,19
81.03391,11
81.07005,41
83.04906,25
91.05414,22
93.06987,59
95.08549,31
97.06496,48
105.06998,92
107.04953,11
107.08571,56
109.06466,10
116.04787,7
117.06963,18
119.08545,59
121.06474,164
121.10131,27
123.07998,22
131.08575,37
133.0647,18
133.10126,25
135.08022,57
135.11687,32
139.07574,26
143.08542,28
145.06439,13
145.10101,102
147.08017,59
147.11696,14
149.09628,18
153.09053,12
155.08524,17
156.48421,8
156.81999,7
157.10091,23
159.08034,23
159.11696,8
161.09575,39
163.11172,769
169.10144,16
171.08029,19
171.11636,21
173.09595,25
177.09071,12
181.10149,20
183.11684,25
185.09631,20
187.11217,14
189.09041,16
189.12767,14
191.10672,11
195.11656,24
197.09601,9
197.13354,21
199.1122,25
205.12143,9
207.11697,20
209.09698,11
211.11127,19
213.12659,14
217.12244,11
221.13208,18
223.11108,13
223.14726,12
225.12717,19
225.16283,12
227.14357,8
229.12123,8
235.14764,9
237.12627,13
237.16158,9
239.14189,24
241.1235,11
241.15845,37
242.16748,8
247.14755,9
255.13863,10
255.17412,10
257.1546,15
258.16156,13
265.15903,56
267.14188,14
267.17487,36
279.17419,23
283.16827,43
284.17685,13
285.18491,25
289.15726,14
295.16898,16
297.18512,15
299.16455,51
300.17297,14
301.18008,66
307.16968,28
313.17953,31
325.17819,39
343.19052,96
361.20074,1000

Name: MALIC ACID
Precursor_mz: 135.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
57.93501,80
58.68488,19
58.94289,448
63.55188,19
68.67048,20
71.45792,19
71.56116,20
74.93756,50
75.94548,111
76.95322,276
80.02415,107
82.10098,20
84.95971,175
88.95303,232
91.94035,237
92.94826,166
93.00803,26
99.68202,22
104.94815,1000
106.96381,194
107.03555,128
107.04928,92
120.94316,182
135.03024,798

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
70.02885,81
73.9861,6
74.02369,1000
88.03934,699
116.03423,88
134.04492,58

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
59.99049,1000
77.01683,527

Name: URACIL
Precursor_mz: 113.0345534
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES: C1=CNC(=O)NC1=O
Formula: C4H4N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
70.02891,350
95.02415,28
96.00815,227
113.03467,1000

Name: 5,6-DIHYDROURACIL
Precursor_mz: 115.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N
SMILES: C1CNC(=O)NC1=O
Formula: C4H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
53.33776,9
55.01816,205
56.01325,12
57.90361,11
61.03981,67
66.82178,11
70.0288,239
72.04441,152
73.03966,482
80.07851,10
87.05505,21
98.0237,274
115.04067,34
115.05021,1000

Name: SUCCINIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
55.01806,31
56.94245,196
58.41986,16
62.11762,17
68.98227,109
72.15096,19
72.93716,151
73.0285,144
74.9528,157
77.30109,29
79.05407,26
85.59364,17
86.35269,16
86.99256,40
90.94781,118
91.0543,1000
100.9321,23
101.00835,40
101.0234,195
102.94693,31
104.96334,31
110.11279,18
118.94257,54

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
86.07131,6
87.05531,30
90.05503,1000
114.06637,23
115.05005,7
132.07683,527

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
94.04004,23
110.0349,29
119.03532,31
137.04584,1000

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
93.07011,7
103.05429,30
107.04919,11
120.08083,1000
131.04916,32
149.0602,7
166.08635,29

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
93.07011,7
103.05429,30
107.04919,11
120.08083,1000
131.04916,32
149.0602,7
166.08635,29

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 198.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
91.05434,5
93.03346,15
106.06517,10
107.04913,60
111.04411,48
119.04915,7
134.05945,11
135.04407,319
137.05968,8
139.039,426
152.07063,1000
163.039,89
181.04955,316
198.07619,57

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
135.03014,13
152.05669,1000

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
81.03349,60
95.024,7
112.05051,1000

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
55.05453,78
72.08082,1000
118.08646,16

Name: VALINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
55.05453,78
72.08082,1000
118.08646,16

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
56.04977,253
74.02378,29
74.06006,1000
84.04456,23
102.05499,49
120.06555,88

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
56.40157,7
69.0325,7
70.02883,64
74.02367,1000
77.85718,7
82.88161,8
86.9529,7
87.05533,711
88.03934,153
116.03419,146
118.45332,6
123.09805,7
133.06065,134

Name: PYRIDOXINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
124.07567,13
134.05998,260
152.07056,1000
170.08109,205

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
91.05427,52
95.04916,22
119.04919,226
121.06489,6
123.04404,330
136.07574,1000
147.04405,235
165.05463,457
182.08121,40

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
81.0335,130
136.0618,1000
332.07477,9

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
80.04951,7
97.02847,201
123.05527,1000

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
120.04449,104
176.05672,102
295.09375,1000
313.10394,33

Name: 3-METHYLHISTIDINE
Precursor_mz: 170.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
68.04948,14
83.06034,27
85.07603,10
95.06037,22
96.06816,400
97.076,163
109.07602,747
125.07092,62
126.10256,275
153.06581,32
170.09229,1000

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
86.04976,5
86.09643,1000
86.1459,7
132.10191,23

Name: HOMOCYSTEINE
Precursor_mz: 136.0426755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
56.04977,246
73.01069,45
90.03727,1000
102.05505,9
118.03212,46
136.04269,27

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
55.01817,10
56.04973,17
70.06522,34
98.0601,1000
99.04424,12
116.07061,417
144.06557,345
162.07611,92

Name: NORADRENALINE
Precursor_mz: 170.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
SMILES: C1=CC(=C(C=C1C(CN)O)O)O
Formula: C8H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
53.03885,49
67.31445,5
77.0386,110
77.95871,5
78.94966,8
79.05416,14
95.04917,89
97.97787,5
105.04456,17
106.06522,64
107.04917,310
109.02828,14
134.05992,87
135.04404,558
141.00046,126
143.00221,13
152.07063,1000
152.98645,7
170.08209,6

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
69.04476,7
96.05569,22
124.05061,278
137.08228,6
181.07196,1000

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
82.06517,111
84.08085,27
100.07568,14
110.06001,6
114.05515,5
128.07062,1000
145.09741,12
156.06561,12
173.09221,88
174.07603,45
191.10265,76

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
110.07133,15
138.06624,276
195.08771,1000

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
112.05053,1000
117.0547,9
141.00136,9
170.0271,5

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 260.052979
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
55.05449,8
56.04966,8
69.03326,7
70.06515,17
72.04436,17
80.04948,65
81.0334,15
84.04443,209
96.04423,7
98.0601,200
98.98414,38
108.04437,209
109.02846,95
126.05499,1000
127.03886,8
140.99448,8
144.06554,209
178.02628,13
188.99492,16
206.02135,219
224.03174,48
242.04248,19
260.05347,8

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
91.0543,148
117.05746,14
118.06512,1000

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.06538,99
59.07319,121
118.08624,1000

Name: BETAINE
Precursor_mz: 140.0681966
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
53.03896,23
74.09646,629
77.03857,51
79.94897,8
80.94523,7
81.05499,8
95.04926,64
96.07839,129
96.0855,6
105.04459,9
114.08907,28
115.96968,7
116.96588,6
129.98615,11
130.98212,15
140.06825,1000

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
56.96503,31
58.98785,28
60.9385,11
63.99814,9
67.99308,88
67.99721,6
69.4868,6
74.97528,7
76.99828,181
78.94869,6
79.0212,40
81.06989,14
86.00359,66
89.97916,10
90.48296,367
90.98386,14
91.05424,45
91.48081,5
97.99473,400
98.49626,21
98.98449,16
99.43028,6
99.48823,1000
99.55032,7
99.98945,39
100.48628,9
106.49598,6
106.93578,6
106.94375,25
106.99997,827
107.50152,48
107.98991,5
108.04433,13
108.49348,301
108.99497,12
116.00529,178
116.50632,11
117.49864,6
118.50807,10
119.0492,29
122.9387,5
137.05984,129

Name: P-ANISALDEHYDE
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C=O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
56.96503,31
58.98785,28
60.9385,11
63.99814,9
67.99308,88
67.99721,6
69.4868,6
74.97528,7
76.99828,181
78.94869,6
79.0212,40
81.06989,14
86.00359,66
89.97916,10
90.48296,367
90.98386,14
91.05424,45
91.48081,5
97.99473,400
98.49626,21
98.98449,16
99.43028,6
99.48823,1000
99.55032,7
99.98945,39
100.48628,9
106.49598,6
106.93578,6
106.94375,25
106.99997,827
107.50152,48
107.98991,5
108.04433,13
108.49348,301
108.99497,12
116.00529,178
116.50632,11
117.49864,6
118.50807,10
119.0492,29
122.9387,5
137.05984,129

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
53.03896,11
65.03882,6
77.0386,78
92.04935,39
93.05753,21
94.06517,995
95.049,23
120.04443,1000
138.05499,424

Name: INDOLE-3-CARBOXYLIC ACID
Precursor_mz: 162.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
91.05429,38
116.0495,89
117.05742,6
118.06509,1000
134.06021,9
144.04445,301
162.05492,409

Name: HORDENINE
Precursor_mz: 166.1226401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
91.05428,9
93.06992,30
103.05388,10
121.06479,1000
166.12262,203

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
95.0491,37
106.94319,5
107.04892,5
110.03624,9
123.04403,73
125.05968,89
135.05518,15
141.05464,9
151.03891,1000
169.04939,75

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
117.05698,6
118.0649,6
130.06519,79
131.06856,7
144.08078,59
158.09644,61
167.0724,9
168.0808,138
186.09132,1000
204.10191,117

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
108.05542,5
120.0444,123
176.05667,111
295.09363,1000
313.10394,31

Name: N,N-DIMETHYLPHENYLETHYLAMINE
Precursor_mz: 150.1277255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TXOFSCODFRHERQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=CC=C1
Formula: C10H15N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
55.93463,23
58.06539,71
71.92938,13
72.93711,16
73.94489,9
79.05428,7
89.93983,6
90.94791,9
102.9476,8
103.0541,8
104.96352,6
105.06991,1000
105.93481,49
150.12776,539

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
108.01147,645
108.99555,35
126.02206,1000

Name: N-METHYL PHENETHYLAMINE
Precursor_mz: 136.1120754
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SASNBVQSOZSTPD-UHFFFAOYSA-N
SMILES: CNCCC1=CC=CC=C1
Formula: C9H13N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
79.05422,10
80.0495,41
103.05437,9
105.06995,1000
108.0444,72
136.03943,115
136.11217,95

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
93.04482,38
121.03965,1000
139.05011,33

Name: SPERMIDINE
Precursor_mz: 146.1651736
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CN
Formula: C7H19N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
58.0654,60
72.08083,1000
72.11858,8
74.95303,5
75.09177,72
84.08082,30
112.11211,295
126.02228,6
129.13863,109
146.16519,71

Name: SPERMINE
Precursor_mz: 203.2230229
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
54.04744,7
58.06537,38
61.78055,8
72.08096,46
76.01919,8
84.08082,76
89.51315,9
95.69361,7
112.11207,990
129.13861,1000
139.61237,8
154.69763,8
172.95956,11
179.33864,8
187.82346,8
191.31473,9
202.74365,8
203.08585,17
203.125,16
203.14417,15
203.22293,113

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
86.06019,7
143.07306,12
144.08073,6
159.06781,51
174.09135,1000
198.09006,6
216.10199,48
233.12849,15

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
53.03888,8
57.03378,51
59.04926,6
61.0285,16
69.03359,95
71.0127,20
71.04921,31
73.02821,15
74.78857,6
75.04407,13
77.29781,6
81.03348,28
99.04411,70
117.05469,14
172.08688,103
190.09834,7
198.06525,26
200.08168,52
216.07686,42
243.08765,942
244.07211,11
359.13354,65
377.14526,1000

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 77
74.0073,6
79.05407,7
79.10767,7
81.07005,23
85.06482,7
91.0542,6
93.06988,18
95.0854,21
99.04402,11
101.0595,10
105.0703,25
105.07736,5
107.08548,32
108.67612,5
109.10128,16
119.08529,21
121.10136,15
131.08559,15
133.10139,25
135.11685,15
143.08562,7
145.10129,34
147.11661,34
149.09636,10
149.13246,10
157.10182,9
159.1167,39
161.13205,20
163.11203,8
167.10674,16
169.09999,5
171.11739,8
173.13245,21
175.11081,5
175.14857,14
181.12227,13
183.11716,9
185.13261,13
187.1115,11
187.14867,13
189.16492,13
193.12134,7
199.14801,26
201.16507,10
205.12228,9
207.13741,17
209.13301,9
211.14809,12
213.16382,67
215.14339,6
215.17946,13
221.15233,8
223.14819,14
225.16264,11
227.14328,13
227.17902,29
231.1739,7
237.16365,7
241.19501,43
245.15315,17
247.16939,16
255.21005,5
259.16904,16
261.18478,10
273.18347,6
295.20499,7
295.24109,7
299.19983,8
313.21472,16
319.24158,62
329.45908,5
337.25232,106
355.26294,1000
373.27362,156
391.28644,7
409.39523,11
409.45721,8

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 86
55.05457,14
67.05408,13
69.06988,14
69.89352,10
76.03453,21
76.03931,286
81.06971,42
83.08538,14
85.06462,43
91.05402,15
93.06973,44
95.08556,57
105.0702,55
107.08524,67
109.10085,43
114.05486,13
117.06957,19
119.08517,40
121.10079,35
123.08058,18
123.11627,20
125.09628,16
131.08553,56
133.10074,58
135.1167,29
143.08501,41
145.10101,72
147.11694,57
149.09618,13
152.10696,16
155.08553,18
156.06538,14
157.10106,67
158.08115,174
159.1169,108
161.1326,33
169.10103,45
171.11766,65
173.13188,36
175.11116,26
175.14687,21
183.11644,66
185.13213,78
187.11285,32
187.14772,35
193.90099,14
195.11703,19
197.13197,38
198.11136,19
199.14812,123
201.16309,34
209.13251,357
211.14799,91
213.164,165
215.17845,24
223.14809,63
225.16371,69
227.14323,185
227.17928,97
229.15907,40
237.16397,41
239.17984,37
241.15929,30
241.19489,53
243.17372,19
243.89531,13
250.1147,13
255.17426,26
263.17932,28
265.19644,14
277.19354,33
279.21069,22
284.71298,13
291.21014,19
293.22433,31
295.20697,23
295.2417,46
309.22058,13
309.25735,42
319.2417,449
337.25238,724
355.26306,17
370.23898,16
394.27084,25
412.28439,1000
430.29425,111

Name: 3-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
51.49103,5
51.49376,6
55.93464,67
56.94238,27
57.9428,24
58.94287,44
69.98296,14
71.92919,10
72.43781,6
72.93711,28
73.93748,10
74.95287,35
75.12582,5
75.94546,10
75.95328,13
76.95314,41
79.05427,29
82.20164,6
88.953,23
88.96864,7
89.96869,8
90.94773,51
91.94017,23
91.94794,13
92.94798,17
102.00912,9
102.94775,7
103.94859,8
104.94816,116
104.96323,11
105.03347,21
105.96416,17
106.05753,11
106.06519,169
106.07335,9
106.96361,25
107.04903,5
118.9426,7
120.94294,27
134.06004,1000

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
88.03937,24
118.06531,23
130.06522,313
132.0808,105
132.09196,7
142.06522,17
144.0808,38
146.06017,215
156.08025,10
158.08386,7
159.09175,963
160.07555,29
169.07594,30
170.06003,127
171.30734,5
174.09204,9
183.09171,37
184.07574,54
187.08656,161
188.07065,1000
201.10229,759
205.09721,162
211.08646,33
229.09727,81
230.08055,10
247.1077,20

Name: NICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
78.03384,26
80.04946,58
96.04416,13
106.02876,8
124.03934,1000

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
72.04527,7
72.08084,1000

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
55.02938,56
55.93459,15
56.94262,17
58.06534,77
59.07306,62
66.29416,7
72.05567,768
72.08096,13
72.93714,50
73.03966,441
74.95296,19
76.03933,1000
89.93997,16
90.94817,17
92.21241,8
99.9352,15
100.05056,22
100.1122,10
101.03457,688
117.63939,7
118.06105,794

Name: 4-VINYL PHENOL
Precursor_mz: 121.0647909
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FUGYGGDSWSUORM-UHFFFAOYSA-N
SMILES: C=CC1=CC=C(C=C1)O
Formula: C8H8O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
55.05449,65
56.16064,30
57.93494,101
58.94284,225
75.94508,91
76.95319,189
77.03844,60
78.99686,115
79.05409,106
80.02267,29
85.94072,30
88.95277,589
91.05411,119
91.94004,133
92.94782,123
93.01257,80
93.04475,61
93.06976,266
95.04903,56
97.00755,53
103.05389,79
104.94805,1000
105.06975,50
106.94323,86
106.96362,252
111.02304,101
116.94766,62
121.03098,366
121.03986,97
121.04825,40
121.06474,336

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
55.01822,9
56.04967,14
58.06528,6
70.06526,42
71.04923,5
90.05492,7
98.06006,1000
99.04399,14
103.93932,13
116.07057,370
118.06486,7
134.05992,5
144.0446,12
144.06554,321
162.05495,97
162.07603,82

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
115.05431,9
132.08086,25
160.0757,1000

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
69.04471,7
96.05566,20
124.05061,300
137.08232,7
181.07198,1000

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
86.0599,6
115.05441,8
132.08081,23
160.07562,1000
201.10187,8
202.08617,43
219.11322,13

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
74.02367,7
102.05482,19
118.06499,20
130.06516,130
132.08078,197
142.06511,22
143.07298,127
144.04466,24
144.08075,134
146.04703,6
146.06009,75
159.09167,262
160.07556,7
170.05995,54
172.11215,53
174.09137,610
188.07065,13
216.10193,1000
233.12859,19

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
60.04452,6
81.0335,7
84.04447,87
96.04436,41
97.02845,11
98.06011,43
99.04399,6
109.02832,23
126.05499,240
127.03906,11
138.05501,1000
144.06555,180
168.06552,176
186.07619,140
276.10797,77

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
68.04961,27
69.03359,223
86.06007,209
87.04409,1000
104.07063,35

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
55.02935,47
55.93472,15
56.94247,15
58.06539,92
59.07321,77
71.92934,9
72.05567,719
72.08067,13
72.93715,48
73.03967,423
74.95268,20
76.00026,6
76.03932,1000
76.52714,6
84.15947,6
89.9398,14
90.94771,17
99.93507,16
100.05051,20
100.11215,12
101.02686,15
101.03459,680
118.06103,807
118.08617,682

Name: COPROPORPHYRIN III
Precursor_mz: 655.2762402
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNBNKCLBGTWWSD-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O
Formula: C36H38N4O8
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
51.99515,18
55.58184,22
71.2538,22
91.02687,26
101.29722,20
107.42095,22
115.72489,23
133.38541,28
140.70918,22
221.90973,25
407.91098,23
407.99631,34
492.88925,25
502.39865,22
509.65152,22
523.23761,61
537.25073,43
596.26184,89
655.2774,1000

Name: PHENYLACETIC ACID
Precursor_mz: 137.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
65.03888,8
81.06995,17
91.05431,1000
95.04921,43
107.04911,15
109.06503,11
119.04926,364
137.05978,26

Name: UROCANIC ACID
Precursor_mz: 139.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: C1=C(NC=N1)C=CC(=O)O
Formula: C6H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
66.64227,20
68.73032,18
68.99693,29
78.94968,86
79.02119,34
93.04465,82
95.04915,132
95.06024,153
111.04395,69
111.06384,34
114.97063,27
121.0285,228
121.03955,908
127.04472,22
128.98634,75
129.17445,21
139.03929,78
139.05013,1000

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
103.05426,338
131.04919,1000
149.05986,13

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
91.0543,31
119.0492,187
123.04368,8
147.04405,1000
165.05449,14

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 175.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
117.06995,9
118.06519,6
132.08086,209
144.08086,1000
175.12265,12

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
130.06522,1000
176.07066,73

Name: HIPPURIC ACID
Precursor_mz: 180.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.0386,27
95.0491,9
105.03355,1000

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
115.05425,19
118.06506,10
142.06526,50
144.08083,10
146.06013,57
170.0601,1000
188.07074,40

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
55.01813,47
130.06519,1000
131.06889,7
144.08087,6
172.07574,176
190.08627,77

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
89.03857,26
117.03347,136
134.03607,6
145.02841,759
149.0598,61
162.03136,9
163.03912,36
177.05461,1000
195.06499,6

Name: INDOLELACTIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
115.0544,6
117.05724,10
117.07001,6
118.06507,873
130.06516,522
131.07347,27
132.08076,174
132.09213,8
142.06543,25
143.07335,8
144.04514,6
144.08064,129
146.06004,677
160.07565,881
170.06004,402
188.07057,1000
206.08119,485

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
77.03855,15
79.05429,169
81.06997,10
83.0492,34
88.95304,8
95.04923,15
97.06491,15
104.94821,24
106.96362,9
107.04921,1000
108.05719,7
109.0647,9
111.04412,95
123.04411,26
125.05991,17
135.04413,135
153.05469,196

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
62.99018,11
78.04649,18
78.98493,50
79.05419,8
91.05431,110
103.05424,42
104.0621,1000
105.03343,10
119.04919,28
120.05707,43
121.06484,36
137.05995,6
165.05444,11
182.90242,6
183.04759,59

Name: CIS-CAFFEIC ACID
Precursor_mz: 181.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
65.03882,7
77.03862,18
79.05427,100
83.04916,10
91.05418,7
93.03358,54
95.04906,6
105.0334,11
106.03683,28
107.04918,565
111.04409,163
117.03329,6
119.04915,7
135.04407,1000
139.03902,512
145.02881,13
153.05461,39
163.03889,39
181.0495,48

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 45
53.38261,6
55.01835,8
55.05458,10
56.04978,35
57.03388,28
57.32671,6
58.02909,10
58.06548,9
59.55783,6
60.04464,471
61.02866,23
68.04951,57
69.03365,57
70.0652,82
72.04447,796
73.02858,19
76.34402,8
80.04947,43
81.0336,23
81.06013,7
84.04446,1000
85.02845,251
85.03435,10
86.05998,31
90.05511,24
96.04446,139
97.02847,87
98.05286,10
98.0601,232
99.04395,24
102.05507,39
103.03903,17
108.04455,49
109.02854,24
114.05505,124
115.03899,24
116.07087,26
126.05505,276
127.03903,97
130.40424,6
132.06546,10
144.06561,398
145.04945,29
162.07616,952
180.08698,41

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
55.93473,28
58.06546,9
68.04962,252
71.92937,6
74.95295,6
86.0601,1000
86.09658,6
105.93494,10
114.05502,22
132.06566,352

Name: 4-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
65.03876,134
67.05458,8
80.04948,5
82.06524,46
92.04957,136
93.03363,230
93.05737,8
109.05221,11
110.06016,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
53.03885,8
65.03883,7
77.03862,74
77.04329,5
92.04957,35
93.05752,18
94.0652,964
94.1166,6
95.04932,23
105.04472,5
120.04446,1000
138.05504,435

Name: 3,4-DIHYDROXYBENZALDEHYDE
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
65.0387,261
92.98082,5
93.03352,1000
111.04403,755
139.03893,177

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
57.03378,5
60.08104,219
85.02853,62
102.09145,73
103.03907,292
162.11256,1000

Name: PYROGALLOL
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
53.03899,12
81.03354,314
109.02846,1000
127.03901,291

Name: 4-NITROPHENOL
Precursor_mz: 140.034219
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
65.03875,13
77.03879,6
79.94899,11
84.04452,5
93.03384,6
94.04137,59
111.04422,18
121.03975,23
123.0315,1000
129.98618,8
140.03429,245

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 173.0266911
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
53.03899,7
55.01823,13
65.03876,111
65.04264,6
67.05437,44
69.03379,6
77.03851,31
80.94513,42
81.06978,11
91.05431,1000
92.0621,188
93.06992,173
94.96091,15
95.04933,24
98.95572,26
107.04897,9
108.05695,11
109.06487,663
110.95576,9
112.97143,22
116.96605,10
119.06046,414
126.98721,15
130.98204,30
138.98679,10
141.00244,56
144.99814,27
154.9828,13
155.01616,657
156.99792,26
159.0132,314
173.02681,428

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
60.05592,568
61.03981,10
86.035,66
116.00148,26
143.01212,18
161.02269,47
171.00702,1000
188.03365,42
188.99794,6
189.01762,190
213.02904,59
230.05545,931

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
60.05592,568
61.03981,10
86.035,66
116.00148,26
143.01212,18
161.02269,47
171.00702,1000
188.03365,42
188.99794,6
189.01762,190
213.02904,59
230.05545,931

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
95.02402,610
105.06992,216
113.03453,125
141.06584,1000

Name: DOXEPIN
Precursor_mz: 280.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
Formula: C19H21NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
58.0654,100
70.06532,6
77.03849,6
79.05437,11
84.08086,73
91.05431,49
107.04922,314
115.05428,19
117.06992,60
119.04932,6
129.0699,22
131.04918,8
141.06998,40
142.07787,22
165.07008,7
167.08597,8
178.07761,7
179.08575,15
181.10088,6
192.09369,5
194.07309,15
195.08069,16
202.07767,15
207.08116,20
207.11644,24
209.09644,9
217.10144,23
220.08846,22
235.11191,134
280.16968,1000

Name: ATROPINE
Precursor_mz: 290.1750696
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Formula: C17H23NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
77.0386,6
91.05423,20
93.06993,107
95.08564,6
124.11214,451
125.12005,8
260.16461,10
290.17496,1000

Name: THIORIDAZINE
Precursor_mz: 371.1610168
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
Formula: C21H26N2S2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
58.06541,70
70.06522,27
84.0808,5
98.0965,612
99.09981,7
126.1278,1000
258.0412,26
371.16104,722

Name: NICARDIPINE
Precursor_mz: 480.2129117
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC
Formula: C26H29N3O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
58.06535,13
65.03849,6
74.06001,14
91.05428,695
105.06207,6
105.06995,80
148.11209,644
166.12271,592
210.09134,10
226.08652,40
254.08177,34
255.07785,5
267.08923,37
268.09653,27
269.10516,97
270.09845,6
283.07184,53
298.09457,59
313.08264,7
315.09741,1000
331.09299,6
359.12366,266
408.85892,6
408.91669,7
480.21188,44

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
61.02864,261
69.0337,43
72.74274,27
73.02853,87
79.13153,27
85.02844,1000
85.99464,30
86.40369,27
88.69281,24
91.03905,532
97.0285,340
97.03482,32
103.03943,41
109.02872,77
113.00649,31
115.03938,33
127.03902,397
145.04959,591
163.06,386
243.89528,28
259.04282,27

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
51.77006,6
54.34198,6
56.616,6
57.47295,6
71.30843,6
76.14244,7
76.44003,7
77.09946,6
79.05423,235
88.95351,6
91.05428,25
93.06998,31
96.04137,6
103.05422,790
104.94798,13
105.07028,7
106.96397,8
107.04915,422
107.4202,9
112.46037,6
119.05791,6
119.24116,8
121.0648,1000
131.04915,325
149.06001,25

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
50.17577,9
59.53999,9
61.02866,1000
65.03866,23
67.62614,10
72.93718,50
73.02849,24
73.04692,156
81.09061,10
91.03905,22

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
58.06541,1000
104.07066,163

Name: AGMATINE
Precursor_mz: 131.1291225
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES: C(CCN=C(N)N)CN
Formula: C5H14N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
60.05587,335
72.08084,1000
72.11922,7
97.07607,64
114.10263,266
131.12924,102

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
65.03867,14
93.03368,12
95.04923,49
121.02846,1000
138.05501,333

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
95.04916,46
112.05164,13
123.04401,62
124.0519,9
127.0754,8
140.04677,50
141.05455,14
155.07021,1000

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
77.0386,21
92.04941,9
93.05733,5
94.06514,572
95.04907,6
120.0444,535
138.05495,1000
166.08624,100

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 23
60.05234,5
60.05585,105
69.06994,5
84.0808,441
85.0647,21
86.09639,52
97.076,8
102.09122,11
109.07599,8
111.09148,19
112.07577,14
126.10252,115
127.08664,25
128.11842,9
129.10243,12
130.08626,275
144.11314,1000
147.1124,15
154.09827,6
155.08156,30
171.12395,7
172.10796,330
189.13457,982

Name: MYRICETIN
Precursor_mz: 319.0448433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
111.00786,15
137.02397,9
153.01825,37
165.01848,35
179.03389,6
195.02911,5
217.04941,8
245.04413,28
255.02809,6
263.05457,7
273.03931,42
290.04092,10
301.03436,13
319.04471,1000

Name: VALSARTAN
Precursor_mz: 436.2343158
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
52.58317,6
56.47826,6
80.04936,9
84.08054,17
86.58411,6
98.0601,14
115.05383,8
120.75148,6
129.04428,8
140.04953,10
153.0701,71
163.05382,14
165.07004,17
166.834,6
167.07249,15
167.08644,10
178.06456,7
178.07828,71
179.08549,22
180.08078,324
187.93834,6
190.06516,345
191.07224,31
192.06683,28
192.0811,39
193.08864,25
194.09651,152
196.0762,10
205.07576,23
206.08386,161
207.09175,1000
208.0759,85
209.10745,41
210.09125,108
235.09866,675
245.61066,7
291.14917,663
306.17123,197
308.00848,6
352.17526,32
362.22211,70
408.80441,8
418.22385,9

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 222.0972132
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
60.04133,12
60.04464,208
68.0495,23
69.03362,9
70.06505,15
72.04433,14
80.0495,25
81.03377,17
84.04447,426
96.04443,177
97.02847,76
98.05277,13
98.06004,177
99.04434,9
108.04444,54
109.02843,32
116.07129,11
122.06041,9
126.05505,1000
127.03909,61
138.05505,681
138.06758,17
144.06558,742
150.05513,19
168.06566,162
169.01471,8
186.0762,410
204.0869,185

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
90.64016,5
91.05427,475
109.06472,8
118.06502,19
119.04919,501
119.67126,5
136.07576,1000

Name: N-BUTYRYLGLYCINE
Precursor_mz: 146.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
50.18364,8
65.61375,10
71.04921,452
73.77872,10
76.03935,1000
79.32397,11
92.70149,10
93.28632,9
146.08226,12

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
55.05452,62
57.03371,7
67.0543,24
69.0337,11
69.06993,25
79.05426,144
81.0699,62
82.06512,5
83.04908,10
83.08555,97
91.05417,5
95.08572,14
97.1012,192
101.09619,7
107.08553,172
113.09603,5
124.1121,97
125.09613,83
142.1227,1000
160.13322,328

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
55.01816,300
57.03377,93
77.03857,27
79.05428,103
91.05419,49
93.06985,10
95.04894,8
103.05412,50
105.06993,537
107.04917,1000
107.08554,12
115.05423,76
117.06994,50
119.04926,25
120.057,65
121.06479,74
131.04922,10
133.05324,8
133.06482,220
135.08044,849
145.06483,343
163.07535,410

Name: PHTHALIC ACID
Precursor_mz: 189.0158267
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Formula: C8H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
58.55326,71
60.3515,75
63.70886,80
65.27039,85
67.52325,76
80.18526,82
139.94138,93
147.40509,83
150.73393,88
184.67226,94
189.01573,1000

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
91.05424,84
107.04916,5
109.0647,17
117.05735,6
119.04922,104
121.0648,42
132.0808,13
135.06787,75
150.09137,1000

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
59.93048,8
60.41906,5
60.93819,22
67.01804,56
67.05415,16
71.04922,7
76.93311,11
77.94052,14
78.85682,6
78.94866,34
79.05416,11
80.94511,9
81.03329,8
81.07008,37
85.0284,84
90.94871,53
91.05434,5
93.03378,12
93.07011,14
93.93576,33
94.94331,15
95.0491,14
95.08543,36
97.065,10
99.04419,11
105.06963,8
106.94363,341
107.08555,46
108.95922,191
109.0283,13
109.06513,34
109.10173,10
111.04368,12
111.08016,11
122.93841,62
123.04397,66
123.08046,48
123.11675,38
124.95448,8
125.05974,11
127.03902,145
127.07511,13
130.98199,11
134.93846,23
136.95403,30
140.94951,14
141.0546,8
141.09103,14
144.99779,17
151.03917,503
151.07512,29
151.09508,16
151.11058,8
154.96457,25
159.01364,11
169.04958,1000

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
106.06525,19
125.01521,24
129.01007,16
134.06001,44
135.06787,45
153.01018,100
155.02657,5
157.0051,194
170.03671,1000
181.0051,131
199.01567,220
216.04236,50

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
106.06525,19
125.01521,24
129.01007,16
134.06001,44
135.06787,45
153.01018,100
155.02657,5
157.0051,194
170.03671,1000
181.0051,131
199.01567,220
216.04236,50

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 33
68.99718,8
77.03831,5
79.0544,7
91.05423,193
95.0491,27
107.04914,575
109.0285,11
111.04408,81
119.04918,379
120.05698,36
121.0282,38
123.04373,20
135.04402,951
136.05179,37
141.06985,17
145.06468,49
147.04384,7
153.07014,15
155.08549,20
157.06448,11
159.08037,17
165.06998,84
169.06479,11
173.0603,8
173.09555,6
181.06442,5
183.08038,127
187.07513,22
193.06456,46
201.091,14
211.07529,119
228.07399,5
229.08592,1000

Name: PROCAINAMIDE
Precursor_mz: 236.1757383
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
100.11183,7
120.04442,115
163.08655,1000
236.17567,161

Name: SCLAREOL
Precursor_mz: 331.2607484
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XVULBTBTFGYVRC-UHFFFAOYSA-N
SMILES: CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
Formula: C20H36O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 1
331.26068,1000

Name: LAURYL GALLATE
Precursor_mz: 339.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RPWFJAMTCNSJKK-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C19H30O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
57.07014,139
71.08559,115
81.03352,27
85.1012,51
107.01271,48
109.02846,229
125.01326,7
125.02325,101
127.03896,778
135.00749,13
153.01822,507
171.02873,1000

Name: ESCULIN
Precursor_mz: 341.0867081
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
69.03346,6
85.02842,14
123.04404,10
133.02831,17
135.0441,7
151.03882,13
179.03386,1000
341.08673,10

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSIDE
Precursor_mz: 259.1036956
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RTRQQBHATOEIAF-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N
Formula: C9H14N4O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
55.01816,6
57.03378,16
69.03361,10
73.0285,14
85.02853,22
87.04403,5
97.02847,23
110.0349,1000
115.03875,22
127.06142,786
128.04536,139
133.0495,28
152.04567,29
169.07253,6
188.04572,22
205.0713,6
206.05609,20
223.08263,9
224.06598,20
242.07693,47
259.10349,17

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
80.04948,154
108.0444,348
119.06025,5
135.05542,6
137.071,1000

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
61.03988,1000
74.02371,163
91.05036,19
99.01917,20
117.02949,192
134.05605,62

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 179.1066557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 58
53.83152,8
57.0337,103
59.04932,23
59.47291,8
72.68566,9
74.75182,8
79.05442,17
81.06973,33
87.77375,9
88.96867,13
90.94788,9
91.0543,60
93.0696,15
95.04913,10
95.0854,23
96.0481,9
97.06456,33
103.05401,13
104.96345,10
105.03353,16
105.06988,513
107.04939,61
107.08578,10
109.06486,174
109.10097,13
115.05428,10
116.96331,24
116.97348,10
119.04945,56
119.08559,49
121.0645,12
121.10153,18
123.08014,14
131.08479,10
132.95874,24
133.06479,1000
133.10106,35
134.9754,10
135.08015,28
135.1169,11
137.05966,26
137.09624,65
147.04384,19
149.01968,26
151.03664,12
151.07538,234
151.11174,15
159.0139,10
161.0598,19
161.09622,274
161.132,29
164.98662,46
165.01546,41
165.05104,20
169.04605,13
179.03169,38
179.0639,109
179.10651,307

Name: PROPYLPARABEN
Precursor_mz: 181.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
77.0386,28
95.0492,535
121.02846,184
139.03903,1000
139.82755,5

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
57.07013,719
67.05432,55
76.0393,1000
76.08168,6
109.10116,111
127.11172,252
202.14265,6

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
55.01799,5
57.03376,10
73.02839,13
85.02843,14
97.0285,7
109.03971,5
110.02367,19
115.03921,14
127.05022,1000
133.04947,15

Name: 5-METHYLURIDINE
Precursor_mz: 259.0924622
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
55.01799,5
57.03376,10
73.02839,13
85.02843,14
97.0285,7
109.03971,5
110.02367,19
115.03921,14
127.05022,1000
133.04947,15

Name: VITAMIN K4
Precursor_mz: 281.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
55.55193,5
101.51994,6
101.74429,6
220.34924,6
281.07831,1000

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 51
79.05407,15
83.0488,15
91.05437,21
93.07001,9
97.06487,45
99.04403,21
105.06992,20
107.08552,173
109.06495,6
119.08516,14
121.06439,6
121.10114,10
129.06984,6
131.08548,11
133.10152,10
135.08075,9
141.07027,6
143.08559,40
145.10138,29
147.08031,9
149.09621,9
155.08537,10
157.10139,9
159.08051,8
159.11641,8
161.09593,14
163.11127,5
169.1011,72
171.11734,5
173.09595,44
175.11136,18
179.1066,7
181.101,6
183.11707,15
185.1326,9
187.11165,125
195.11751,8
199.11087,6
205.12244,36
209.13283,7
221.13329,8
223.14824,7
227.14259,6
247.14839,6
265.15891,10
281.18942,5
283.16968,32
295.20798,6
305.18958,22
323.20013,27
341.21094,1000

Name: PERINDOPRIL ERBUMINE
Precursor_mz: 369.2383981
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
SMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
Formula: C19H32N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
56.04976,15
72.08082,151
73.06484,11
74.02361,6
98.09644,332
124.11209,22
144.10211,9
144.13841,11
170.11757,203
172.13313,1000
295.2016,107
369.23822,181

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
50.96222,7
56.04976,20
58.06544,19
65.03869,11
67.05436,51
69.03359,7
70.06525,13
71.01276,11
71.04927,7
72.04449,31
72.08083,9
73.02849,5
74.05555,6
74.06011,121
77.03886,6
81.0336,116
82.06519,41
83.04925,47
84.04449,113
85.02865,8
85.06477,6
86.06,37
88.07569,23
93.03356,21
95.04919,118
98.06013,11
100.07577,76
102.05502,8
110.06007,76
111.03548,7
111.04411,114
116.07072,13
123.04417,71
128.07069,241
129.05473,11
141.05478,7
146.08128,1000
162.0914,9
222.11206,7
240.1227,7
268.1192,25
286.12817,55
304.1391,741
408.2876,7

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 44
50.96222,7
56.04976,20
58.06544,19
65.03869,11
67.05436,51
69.03359,7
70.06525,13
71.01276,11
71.04927,7
72.04449,31
72.08083,9
73.02849,5
74.05555,6
74.06011,121
77.03886,6
81.0336,116
82.06519,41
83.04925,47
84.04449,113
85.02865,8
85.06477,6
86.06,37
88.07569,23
93.03356,21
95.04919,118
98.06013,11
100.07577,76
102.05502,8
110.06007,76
111.03548,7
111.04411,114
116.07072,13
123.04417,71
128.07069,241
129.05473,11
141.05478,7
146.08128,1000
162.0914,9
222.11206,7
240.1227,7
268.1192,25
286.12817,55
304.1391,741
408.2876,7

Name: PROPYL GALLIC ACID
Precursor_mz: 213.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZTHYODDOHIVTJV-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C10H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
81.03354,44
107.01264,87
107.02032,7
109.02843,345
125.02328,149
127.03896,1000
135.00778,25
137.03415,8
153.0182,737
171.02872,834

Name: N-METHYLTYRAMINE
Precursor_mz: 152.10699
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
SMILES: CNCCC1=CC=C(C=C1)O
Formula: C9H13NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
91.05419,12
93.06992,39
103.05426,12
121.06476,1000
152.10703,30

Name: BECLOMETASONE DIPROPIONATE
Precursor_mz: 521.2300572
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KUVIULQEHSCUHY-XYWKZLDCSA-N
SMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC
Formula: C28H37ClO7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 105
57.03377,1000
58.62063,16
63.60909,14
69.07003,16
75.04398,25
79.57493,16
83.94643,17
85.99528,16
86.82667,17
91.05413,20
93.06973,20
95.04927,35
95.08557,54
101.57798,16
105.07002,34
107.08553,68
107.41737,16
109.06473,19
109.10172,25
115.03898,243
119.08571,90
121.06492,103
123.08028,33
128.43028,16
131.0856,34
133.06543,18
133.10136,68
133.77757,19
134.80406,24
135.08052,279
137.09631,23
143.08556,40
145.06532,22
145.10149,24
147.08029,340
149.09637,47
151.07507,118
153.09111,67
157.10121,17
159.08087,86
161.09628,70
165.09097,33
167.10707,37
171.08041,195
171.11563,21
173.09642,115
177.09123,32
183.08125,25
185.09628,189
187.07552,37
187.11182,29
195.05716,17
197.09627,66
199.11337,36
209.09583,36
211.11273,45
221.097,86
222.10481,29
223.11183,95
234.10374,24
235.11148,79
237.12727,50
239.10609,18
239.14085,21
246.10428,24
247.11194,26
248.11961,47
249.12721,125
257.06943,20
259.11157,54
260.121,35
261.12744,118
262.13577,61
263.14337,263
264.15231,18
271.11475,25
272.12073,39
273.12823,36
273.16376,21
275.14243,108
276.15091,56
277.12451,33
277.1586,250
278.16675,58
279.14044,35
279.17419,351
286.13449,98
289.15781,59
291.13803,38
291.17413,303
295.16916,26
297.18408,23
301.15872,486
307.16956,27
319.1687,322
337.13492,75
337.17969,209
355.14575,33
355.19089,34
373.15604,69
393.2041,47
408.48257,20
408.54962,29
408.62567,25
429.18079,33

Name: GULOSE
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
57.03357,55
59.04923,30
61.02518,25
61.02863,449
61.03204,15
62.03189,30
69.03355,162
70.03679,41
70.77164,15
71.01276,18
71.04906,39
72.05208,18
73.02402,19
73.02843,264
74.03166,33
75.33324,14
81.03336,44
81.06998,19
82.03657,19
83.01265,28
85.02845,1000
86.03181,205
87.04405,142
91.03304,30
91.03907,390
92.0422,53
95.0492,334
97.02851,493
98.03197,135
99.04408,471
100.04736,129
101.02306,23
109.02821,45
110.03178,21
116.04227,16
121.02866,123
127.03899,393
128.04234,165
130.61209,16
139.03905,709
145.04962,186
146.05301,151
163.07901,50
163.92245,15
170.22592,17
181.07196,32

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
70.06519,1000
116.07057,218

Name: 3-HYDROXY-2-METHYL-4-PYRONE
Precursor_mz: 127.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N
SMILES: CC1=C(C(=O)C=CO1)O
Formula: C6H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
53.0388,5
109.02859,17
127.039,1000

Name: 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE
Precursor_mz: 141.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YIKYNHJUKRTCJL-UHFFFAOYSA-N
SMILES: CCC1=C(C(=O)C=CO1)O
Formula: C7H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
69.03355,5
126.03126,105
141.05467,1000

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
56.04976,49
72.04439,16
84.04441,51
97.07613,11
109.03951,6
141.06583,1000

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
56.04976,49
72.04439,16
84.04441,51
97.07613,11
109.03951,6
141.06583,1000

Name: 5-KETO-GLUCONIC ACID
Precursor_mz: 217.0318707
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IZSRJDGCGRAUAR-UHFFFAOYSA-N
SMILES: C(C(=O)C(C(C(C(=O)O)O)O)O)O
Formula: C6H10O7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
51.15076,6
55.62,7
66.69937,6
73.14874,8
76.23885,6
77.03841,18
78.04175,16
85.02854,8
96.05221,7
113.02095,38
126.99997,11
137.02098,75
138.99466,11
142.99603,26
143.99947,41
160.02223,10
161.0255,18
171.02602,9
175.07538,33
199.02141,368
217.03183,1000

Name: OCTYL GALLATE
Precursor_mz: 283.1539998
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C15H22O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
57.07017,142
71.08565,151
71.09015,8
81.03342,40
107.01283,63
109.02849,257
118.05331,5
125.02345,106
127.03904,751
135.00771,16
153.0183,531
171.02884,1000

Name: SALICIN
Precursor_mz: 287.1125289
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
61.28127,20
61.48196,18
64.51935,20
65.37457,19
67.55215,22
71.48179,19
107.04927,1000
108.0528,141
124.07561,26
125.07838,31
126.43436,23
146.52325,21
156.90283,24
198.96825,41
202.94164,23
286.99933,31

Name: ASPARTAME
Precursor_mz: 295.1288477
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
70.0289,69
88.0394,138
91.05431,69
103.05426,21
120.08087,1000
121.06483,69
130.06529,52
131.04926,50
144.08061,11
147.09169,6
157.06465,16
163.07547,50
172.07568,61
175.08672,258
180.10201,526
182.05994,31
189.10193,22
190.08636,34
200.0708,228
203.08206,10
217.09746,63
218.08063,24
228.06551,24
235.1078,340
245.092,35
260.09186,84
263.10257,7
277.11887,19
295.12857,21

Name: 3,3',4',7-TETRAHYDROXYFLAVONE
Precursor_mz: 301.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QVYSSMFEUBQBEU-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
Formula: C16H12O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
137.02345,13
141.04326,7
141.05478,122
142.05823,45
143.05988,8
147.00488,5
161.02097,90
161.90515,6
162.02873,1000
163.01968,6
163.03673,10
165.01833,5
171.20764,5
179.00191,25
180.00526,11
197.01239,20
198.01552,10
273.03928,14
286.94562,6
301.06827,37

Name: METHYL VANILLATE
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
59.01299,20
77.03857,41
79.05429,215
95.04919,20
107.04919,515
109.02863,26
123.04446,13
124.05197,551
125.05971,8
136.0155,8
139.07568,33
151.03903,1000
183.06531,149

Name: BENZYL CINNAMATE
Precursor_mz: 261.0885977
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NGHOLYJTSCBCGC-QXMHVHEDSA-N
SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
Formula: C16H14O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
59.6571,87
61.54832,80
96.16673,87
111.82194,105
188.15738,98
204.40462,93
220.4212,99
261.08884,1000

Name: GAMMA-CAPROLACTONE
Precursor_mz: 115.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N
SMILES: CCC1CCC(=O)O1
Formula: C6H10O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
53.00247,8
55.05464,27
67.05432,25
69.06998,1000
73.06483,149
97.06488,30
115.0752,38

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
53.00253,8
56.21484,6
59.04933,13
61.60693,6
65.85275,6
67.05435,57
67.9893,8
69.06997,1000
69.89793,6
71.04921,365
85.02855,20
85.06464,13
89.05971,98
95.04914,28
103.03904,29
112.92891,6
113.05972,306
131.07018,88

Name: DIETHYL MALONIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)OCC
Formula: C7H12O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
50.92335,37
57.07599,38
63.21735,39
67.20866,40
71.24426,36
73.31602,36
73.61218,37
88.75134,39
91.4453,42
119.30198,38
130.76006,53
138.61311,37
183.06267,1000

Name: 10-UNDECEN-1-OL
Precursor_mz: 171.1743413
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GIEMHYCMBGELGY-UHFFFAOYSA-N
SMILES: C=CCCCCCCCCCO
Formula: C11H22O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 94
55.05448,228
56.96526,14
57.07007,62
58.06536,16
59.04929,12
61.92813,15
62.9359,90
67.05434,51
69.03356,16
69.06993,392
71.04931,66
71.08555,70
72.04438,366
72.04893,28
78.04191,14
78.8923,12
78.93053,21
78.94968,84
79.0541,31
79.93845,33
79.94911,13
80.94623,109
81.06989,82
83.04907,26
83.0855,425
83.92969,35
84.9599,17
85.06461,15
89.0709,519
91.05455,14
92.94614,140
92.96539,16
93.06977,99
94.93341,16
95.0491,35
95.08559,47
95.93324,97
96.05244,21
96.94123,61
96.96036,45
97.06497,41
97.10117,300
99.08035,20
106.94357,52
107.08545,79
108.94106,1000
108.95935,42
109.10185,31
110.95673,531
110.97583,47
111.0442,15
111.08056,43
111.11662,31
113.05955,114
114.97088,47
115.9698,15
120.94089,20
120.95231,21
122.95705,22
124.93585,180
124.94503,14
124.99132,17
125.09628,27
125.96211,14
126.95174,31
128.06186,21
128.98633,93
129.06989,51
129.98648,12
130.98163,13
131.00034,19
135.1167,68
136.93616,40
138.95166,80
139.00719,63
139.11176,35
142.0043,14
142.94658,37
143.00145,82
143.0856,72
153.12741,47
155.00275,61
156.093,18
156.96281,51
157.01773,668
158.01648,117
170.99486,15
171.03325,24
171.06174,12
171.07875,16
171.09224,34
171.10017,33
171.11549,124
171.14952,553

Name: DIETHYL SUCCINATE
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DKMROQRQHGEIOW-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(=O)OCC
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
55.01816,21
73.02841,62
101.02335,1000
115.03918,5
129.0546,335

Name: N-ACETYL-TYROSINE
Precursor_mz: 224.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CAHKINHBCWCHCF-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
Formula: C11H13NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
91.05409,18
119.04919,54
123.04413,48
136.07576,1000
147.0442,36
165.05464,249
178.08626,211
182.0813,197

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
60.08105,27
86.09651,45
104.10705,1000
124.99995,65
184.07373,38
258.11029,124

Name: ESTRIOL
Precursor_mz: 599.3343072
Precursor_type: [2M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
51.77314,23
58.68303,22
62.82302,18
83.80755,20
94.39783,20
95.80943,24
122.39207,22
192.46057,21
311.16138,1000
324.35834,23
408.54706,41
408.61383,29
408.67233,28

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
54.03402,9
71.06044,181
138.01215,7
155.03859,139
189.02632,1000
242.05215,15
259.0795,165

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
54.03402,9
71.06044,181
138.01215,7
155.03859,139
189.02632,1000
242.05215,15
259.0795,165

Name: 4-ETHYLOCTANOIC ACID
Precursor_mz: 173.1536059
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PWKJMPFEQOHBAC-UHFFFAOYSA-N
SMILES: CCCCC(CC)CCC(=O)O
Formula: C10H20O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 63
51.94024,13
53.03891,22
57.07021,5
67.93484,13
69.07003,18
77.0386,69
80.9398,6
80.94506,115
81.06989,10
81.95291,8
83.08544,7
83.92969,31
84.93759,10
94.96079,21
95.04914,75
95.0855,12
96.93766,11
97.10109,7
98.95561,71
98.97377,27
100.96952,6
102.94827,12
105.04453,12
110.94075,23
110.95513,15
112.95625,10
112.97115,62
113.94203,10
114.94836,18
116.96608,73
116.9846,60
118.97964,9
124.97095,9
126.94934,14
126.98669,28
127.95607,23
130.98184,145
131.08556,12
132.95825,6
138.98735,16
141.00156,146
141.93558,6
142.98061,24
143.00024,8
144.9603,9
144.99713,151
145.10165,8
145.96629,21
154.98163,29
156.98286,6
156.99751,115
159.01312,1000
159.94566,11
159.98396,12
160.01372,18
160.97406,5
162.99017,6
170.99478,8
172.9904,13
173.02812,38
173.07861,14
173.09576,8
173.13258,16

Name: ALPHA-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
58.06536,1000
104.07039,12

Name: PANTOTHENIC ACID
Precursor_mz: 220.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
57.07021,25
59.04948,17
67.05424,24
69.06991,35
70.02885,32
72.04446,111
73.02857,25
85.06482,83
86.09663,28
87.08073,16
90.05505,1000
95.04932,36
98.02379,116
100.03936,24
103.07545,52
113.05972,20
116.03423,144
124.07582,131
131.0708,7
142.08641,70
156.10205,17
160.0974,22
166.08611,42
174.1125,46
184.09694,273
202.1075,405
220.1181,325

Name: LEVULINIC ACID
Precursor_mz: 139.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
77.79684,456
82.45181,418
92.97568,444
103.35174,478
122.02365,470
135.62975,491
139.03653,1000

Name: LEVULINIC ACID
Precursor_mz: 139.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
77.79684,456
82.45181,418
92.97568,444
103.35174,478
122.02365,470
135.62975,491
139.03653,1000

Name: ETHOSUXIMIDE
Precursor_mz: 142.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 17
55.0545,10
67.05421,6
69.06998,355
70.0652,5
71.08559,453
72.08082,1000
72.11417,5
72.11878,6
73.06476,54
73.51672,5
78.0419,7
79.05405,7
96.08076,120
97.06483,170
114.09138,311
124.07572,7
142.08632,675

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
95.06046,48
96.06824,13
121.07614,11
122.09632,8
163.123,64
191.118,9
209.12856,1000

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
95.06046,48
96.06824,13
121.07614,11
122.09632,8
163.123,64
191.118,9
209.12856,1000

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
77.03853,39
95.04932,11
103.05431,12
105.03355,602
131.04932,25
177.05444,95
194.07268,82
209.09613,1000
255.10143,92

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 275.1309523
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
167.07286,15
202.0408,7
230.07314,1000
275.13077,26

Name: AMITRIPTYLINE
Precursor_mz: 278.1903257
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C20H23N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
58.06544,34
79.05412,5
84.08091,90
91.05434,418
103.05441,6
105.07001,318
115.05432,10
117.06997,308
129.06999,30
141.06984,16
155.08566,104
178.07777,35
179.08572,38
191.08565,164
192.09328,7
193.10155,15
203.08562,12
204.09346,22
205.10139,81
207.11725,9
218.10928,84
231.11702,8
233.13269,421
278.19046,1000

Name: FLUOXETINE
Precursor_mz: 310.1413249
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
Formula: C17H18F3NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
52.69674,250
53.30826,225
56.1083,256
58.4471,324
58.73451,302
71.38261,275
81.42821,305
83.35284,259
85.92086,304
85.9948,285
87.73377,297
100.04296,280
148.11201,1000
157.07748,283
157.29152,301
174.99866,322
190.7251,304
206.09004,342
210.68811,274
310.14078,958

Name: CLOMIPRAMINE
Precursor_mz: 315.1622524
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
Formula: C19H23ClN2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.06537,250
86.09641,1000
235.13614,6
242.07278,27
270.10434,21
315.16202,119

Name: DIBUTYL SEBACATE
Precursor_mz: 315.2529856
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PYGXAGIECVVIOZ-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCCCCCCCC(=O)OCCCC
Formula: C18H34O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
55.05464,8
57.07016,23
58.06542,25
67.05432,51
69.03359,12
69.06999,130
71.0492,10
73.06489,15
79.05429,72
81.06995,260
83.04919,50
85.0648,15
86.0965,122
87.04395,5
91.05441,5
93.06992,166
95.08562,96
97.06487,92
97.10121,95
97.10781,8
99.08039,7
101.05959,12
105.06984,10
107.08547,88
111.11683,83
119.08561,20
121.10121,777
131.08557,74
139.11177,1000
149.09616,183
157.12234,104
167.10657,83
169.12184,6
184.97046,5
185.11731,868
199.13339,9
203.12779,594
213.18503,6
217.14345,6
241.17984,49
259.19049,186
315.16287,16
315.25235,6

Name: VERAPAMIL
Precursor_mz: 455.2904337
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
58.06536,16
79.05424,12
103.05403,9
105.06996,41
120.05697,5
122.09639,7
133.0648,46
134.07291,15
135.04393,15
135.08041,18
150.06757,234
151.07527,12
165.09103,1000
177.09108,14
260.16437,52
261.15881,10
303.20651,155
455.29025,393

Name: 3-FUROIC ACID
Precursor_mz: 113.02332
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
51.5192,53
57.03376,84
67.05445,192
67.3295,50
69.03362,1000
70.02891,66
71.04922,232
77.58511,57
95.01291,551
95.02407,67
95.04925,99
111.65338,57
113.02335,539

Name: 3-HEXENEDIOIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YHGNXQAFNHCBTK-OWOJBTEDSA-N
SMILES: C(C=CCC(=O)O)C(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
51.23208,54
63.14114,52
84.8044,52
99.79828,54
119.58422,56
125.76839,58
167.03152,1000

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 161.1172204
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 43
52.70501,69
53.52654,66
54.04226,90
55.05459,446
59.85432,70
66.80125,71
67.05449,111
69.07007,139
78.04207,426
79.05434,132
81.06998,188
84.92992,174
87.04408,73
91.05428,468
93.06989,254
95.08553,152
96.0526,370
96.93777,461
97.10098,485
98.71853,77
99.5889,79
103.9395,170
105.06995,851
106.0483,98
114.94839,111
115.01492,203
115.05461,89
117.06968,106
119.08566,1000
125.24653,90
127.03498,109
128.9639,225
129.03018,169
132.9577,121
133.06512,388
133.10124,667
143.99986,338
146.99361,145
159.01254,117
161.01082,158
161.05986,358
161.0804,127
161.09547,580

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
56.94227,156
61.3679,63
69.64898,52
72.93683,71
74.95261,292
86.95313,344
88.96848,846
90.94768,115
100.93176,69
102.94748,140
104.96338,856
105.93491,114
106.93533,96
119.0498,84
132.95848,315
147.04448,421
163.05576,103
163.53017,90
163.99911,193
164.06004,1000
164.13263,105
164.48569,104
164.83546,116
164.85318,197
164.91959,207
164.94489,585

Name: 2-PHENYLBUTYRIC ACID
Precursor_mz: 165.0910056
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C1=CC=CC=C1)C(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
55.93457,9
56.94251,102
67.05441,22
69.0701,29
72.93721,62
74.95286,164
79.05434,10
81.06996,82
86.95286,165
88.93233,9
88.96848,470
90.94769,86
91.05431,43
93.06985,5
95.04916,14
95.08562,36
100.93212,45
101.00842,7
102.94785,72
104.96342,585
105.06985,8
105.93483,11
109.0649,69
109.1011,31
118.94275,36
118.97916,15
119.04913,17
119.08576,23
121.10099,5
122.97401,17
123.04411,880
123.11682,9
124.04771,7
132.95834,198
136.95361,6
137.05981,394
147.04442,19
147.11687,13
150.9691,31
165.05484,1000
165.06935,68

Name: 3-METHYLHISTIDINE
Precursor_mz: 170.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
68.04961,7
83.0604,42
96.06813,12
97.07611,18
109.0761,156
124.08701,1000
125.07104,10
170.09242,250

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 194.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
91.05427,50
109.06435,6
119.04921,1000

Name: DIPHENHYDRAMINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N
SMILES: CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
152.062,12
165.06998,22
166.078,5
167.08551,1000

Name: EPICATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
67.05434,5
83.04951,5
95.04908,16
111.04406,8
119.04919,30
123.04404,504
127.03911,5
137.05975,8
139.03899,1000
143.04913,9
147.04405,209
151.03914,32
153.05463,6
161.05975,47
163.03891,14
165.0546,161
169.04961,19
179.07053,29
181.04932,11
189.05487,11
207.06525,59
249.07568,11
273.07645,14
291.08591,37

Name: CHLOROGENIC ACID
Precursor_mz: 355.1023582
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C16H18O9
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
117.03358,11
135.04425,21
145.02852,70
163.03902,1000

Name: DOXYLAMINE
Precursor_mz: 271.1804893
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
SMILES: CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
Formula: C17H22N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
72.08083,20
90.09135,114
167.07289,143
182.09636,1000
271.18027,19

Name: 2-HYDROXY-4-METHYLPENTANOIC ACID
Precursor_mz: 133.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LVRFTAZAXQPQHI-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)O
Formula: C6H12O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 40
52.70501,15
55.93464,98
56.94249,1000
60.52089,16
61.92508,16
62.30402,15
66.02288,16
66.83577,16
68.98225,202
70.06533,42
72.93718,470
74.95287,738
76.47299,19
78.55658,18
79.57576,16
83.9262,17
86.94688,27
86.95282,532
86.99271,72
88.02149,65
88.93183,29
88.96844,500
90.94775,784
91.05413,30
91.94049,22
100.93225,139
100.93916,24
101.00832,85
102.94772,350
104.96339,916
105.03367,40
105.06984,97
118.9427,206
119.01869,78
120.94296,23
122.29413,18
122.97339,28
132.95795,24
133.02832,22
133.06441,57

Name: LACTULOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
50.17421,59
55.7585,70
61.02871,132
69.03373,164
73.02866,85
74.04389,65
85.02853,1000
86.03176,104
91.03927,211
97.02868,305
102.22602,61
117.84074,79
126.002,127
127.03916,547
128.04259,130
143.73087,63
145.04916,462
146.05305,147
163.06029,275

Name: AMINOMALONIC ACID
Precursor_mz: 120.0291336
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JINBYESILADKFW-UHFFFAOYSA-N
SMILES: C(C(=O)O)(C(=O)O)N
Formula: C3H5NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.02903,135
74.0237,1000
74.05984,7
74.32874,5
76.03937,890
120.02932,24

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 133.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
55.9346,97
56.45205,27
56.93938,51
56.94247,1000
58.94272,49
64.60853,24
65.22387,26
68.98222,203
70.06524,26
72.93716,481
74.95282,689
86.95271,563
86.99278,78
87.09948,30
88.02148,110
88.96844,453
90.9477,732
91.93941,29
100.93207,131
101.00804,99
102.94774,364
104.96339,942
105.06961,47
118.9426,148
119.01917,58
122.74036,28
122.97419,30
133.06499,43

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
78.03386,30
96.04436,16
106.02915,5
108.04425,15
124.03954,12
138.05496,1000

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 143.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
69.0336,36
79.01788,132
97.02849,204
125.0234,1000

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
77.03867,14
91.05431,90
103.05428,443
147.0441,1000

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
67.05438,30
77.03855,6
93.07019,6
95.08556,1000
123.08044,65
141.091,19
158.11761,80

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
67.05438,30
77.03855,6
93.07019,6
95.08556,1000
123.08044,65
141.091,19
158.11761,80

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
53.03897,14
55.01815,127
55.05454,46
55.93448,35
57.03078,11
57.03378,157
57.07018,98
57.40563,7
61.02554,12
61.02869,128
69.03362,676
71.04918,29
71.9292,17
72.93734,15
73.0285,111
73.0468,30
73.94495,10
74.95293,11
81.03355,44
83.01292,10
83.08539,17
85.02847,1000
87.04405,17
89.05972,123
89.93964,10
90.94775,15
91.03893,39
97.02854,203
99.04411,129
101.02344,96
101.09615,11
101.46806,7
105.93491,67
107.07072,21
109.02862,27
114.77864,8
115.03893,36
117.05459,23
117.93483,8
119.98464,7
127.03903,263
129.85298,7
135.94569,14
149.04538,31
156.98224,7
163.03905,18

Name: VANILLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
65.03873,230
93.03356,1000
97.06461,6
107.04909,10
110.03625,91
111.04409,200
123.04434,7
125.05977,483
151.03899,172
169.04951,129

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
105.99583,118
124.00642,1000
170.01187,88

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 177.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
71.0492,1000
78.64255,6
95.04929,7
107.42531,7
109.09072,8
110.69692,5
113.05972,105
130.35471,6
131.07034,510

Name: 1,5-ANHYDRO-GLUCITOL
Precursor_mz: 165.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MPCAJMNYNOGXPB-SLPGGIOYSA-N
SMILES: C1C(C(C(C(O1)CO)O)O)O
Formula: C6H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
57.03378,88
57.17103,9
57.69329,10
61.02874,27
67.44167,9
69.0336,1000
69.97836,9
71.04945,20
74.90575,9
74.95293,49
81.0335,63
83.04919,27
87.04429,18
90.94772,24
91.05434,191
93.52558,10
99.04402,124
118.94276,35
118.97968,11
119.04987,12
119.08562,88
129.05507,72
137.05965,12
147.04419,39

Name: PHENYLACETYLGLYCINE
Precursor_mz: 194.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UTYVDVLMYQPLQB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
76.03936,749
91.05428,1000
91.10293,5
120.08083,19
194.08144,10

Name: ISONICOTINIC ACID
Precursor_mz: 124.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: C1=CN=CC=C1C(=O)O
Formula: C6H5NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
80.04947,62
96.04443,76
124.03936,1000

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
77.0384,6
103.05429,360
131.04924,1000
149.05956,8

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
65.0388,7
82.0653,7
92.04942,18
93.03351,23
110.06007,1000
111.04391,11
134.05997,26
152.07063,999

Name: 1-AMINOADAMANTANE
Precursor_mz: 152.1433755
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
SMILES: C1C2CC3CC1CC(C2)(C3)N
Formula: C10H17N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
135.11681,1000
152.14339,478

Name: ACESULFAME K
Precursor_mz: 164.0012046
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
55.93468,230
56.04981,6
71.92935,214
72.93716,224
73.94497,154
74.06012,9
74.95279,31
85.02828,15
86.95294,18
88.93204,6
89.93996,132
90.94772,102
91.95554,87
99.93499,7
100.07555,9
100.93208,10
101.93969,7
102.94778,47
103.95565,25
104.96353,16
105.93482,1000
106.94264,23
107.93896,6
107.95049,14
117.93474,112
118.08626,145
118.94275,62
119.95041,27
123.94534,60
130.94275,31
131.95044,55
135.94534,7
136.95325,6
146.0813,10
149.96111,128
164.00119,30

Name: BICINE
Precursor_mz: 164.0917339
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
56.04973,35
70.06531,7
74.06007,67
88.07574,18
100.07566,61
102.05505,19
118.08623,1000
128.07008,8
146.08121,71
164.09178,213

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
60.04465,12
83.06048,15
84.04447,265
101.07104,13
102.05487,15
126.05483,5
129.0659,38
130.04996,1000
143.08173,16
144.06548,11
147.07639,39
171.07648,12
172.06047,55
189.08664,7

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
60.04465,12
83.06048,15
84.04447,265
101.07104,13
102.05487,15
126.05483,5
129.0659,38
130.04996,1000
143.08173,16
144.06548,11
147.07639,39
171.07648,12
172.06047,55
189.08664,7

Name: ATOMOXETINE
Precursor_mz: 256.1695903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
SMILES: CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2
Formula: C17H21NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
52.48219,94
52.60904,93
73.28931,99
81.43748,97
81.444,101
89.90871,97
91.51403,114
94.95898,122
101.37724,96
148.11197,620
149.12042,125
229.1454,125
256.16962,1000

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
84.95966,5
94.06509,5
217.08865,1000
218.09628,823
219.10068,82
220.11292,10
268.95993,7
282.05817,144
300.06836,212

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
67.05444,8
87.05524,10
92.04946,11
93.03365,18
93.05745,8
94.06519,134
95.04901,9
109.07603,15
111.0442,15
119.06048,6
120.04446,262
122.09661,18
123.08051,5
136.07576,99
137.07104,73
138.05499,47
139.03896,13
139.07567,17
140.07086,13
161.07126,12
162.05507,54
166.08632,1000
167.07048,22
179.08147,37
180.06526,27
183.11314,7
184.09714,7
208.09691,261
225.12347,93
226.10741,35
243.13455,14
296.18655,8

Name: MALTITOL
Precursor_mz: 345.1391376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
69.06996,49
216.04491,27
244.0399,53
259.06326,911
345.13626,1000

Name: ERYTHROMYCIN
Precursor_mz: 734.4685172
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Formula: C37H67NO13
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
58.06537,10
59.04935,24
70.06493,8
72.0808,152
81.06991,14
83.04912,942
84.08076,8
87.04404,42
88.07568,57
95.04904,9
97.06483,17
98.06013,6
98.09642,270
99.08048,10
100.07565,38
109.06464,9
113.05965,136
114.09129,30
115.07524,19
116.07058,340
116.1069,245
123.08038,44
127.07534,60
128.10686,5
158.11749,1000
176.1283,5
233.15318,12

Name: QUINACRINE DIHYDROCHLORIDE
Precursor_mz: 400.2150163
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC
Formula: C23H30ClN3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
58.06529,7
69.06994,55
74.09643,91
84.0808,45
86.09642,260
98.09643,13
112.11221,8
140.14308,9
142.15906,1000
244.05243,301
259.06345,62
271.0629,14
327.12561,418
400.21494,115

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 450.3213995
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 72
51.11068,24
51.27578,29
52.79444,27
60.35087,30
67.05424,50
69.06985,33
71.88991,29
76.03931,647
78.34536,27
79.05397,34
81.06985,151
85.06474,112
86.54926,26
91.05424,55
93.0696,74
94.29731,27
95.08559,164
105.06963,91
107.08558,182
109.10104,72
119.08507,135
121.10124,173
131.08543,54
133.10139,202
135.11653,204
145.10089,111
147.11685,192
149.13245,207
156.06419,31
158.08109,345
159.11655,176
161.13232,240
163.11159,120
163.14848,53
173.13226,103
175.1111,61
175.14771,237
177.12679,122
183.11647,42
185.13217,75
187.14775,87
189.12701,39
189.16379,161
199.14786,71
201.16348,360
203.14297,53
211.14801,97
212.12552,50
213.16397,101
215.17894,225
217.1582,43
225.16437,63
226.14294,38
227.17932,46
229.15834,86
229.19511,42
238.14319,77
239.17931,82
241.19749,37
243.17378,37
252.15944,43
257.18985,41
264.15875,45
304.19147,48
321.25797,350
339.26767,413
408.62305,29
408.69153,44
408.75253,48
414.30011,1000
429.02548,34
432.30872,48

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 105.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
53.00227,6
57.03376,34
59.04942,51
61.02869,18
69.03362,1000
69.06564,5
73.04693,14
77.03819,6
87.04416,59
105.05463,10

Name: ARABITOL
Precursor_mz: 153.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
53.03891,25
55.01823,29
57.03377,513
59.0494,16
61.02863,46
64.896,5
69.03361,1000
71.01284,143
71.04925,130
73.02847,121
75.04379,13
81.0336,39
87.04396,27
99.04408,372
117.05463,126
122.00214,6
135.06538,34
146.58562,6

Name: 1-METHYL-HYDANTOIN
Precursor_mz: 115.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
SMILES: CN1CC(=O)NC1=O
Formula: C4H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
72.04422,18
87.05534,1000
88.03938,28
115.05024,499

Name: THREITOL
Precursor_mz: 123.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
54.37331,15
57.03371,100
59.04945,85
61.02863,45
61.64211,15
69.03359,1000
77.68271,15
79.05439,27
87.04407,246
105.05456,72
123.05508,34

Name: VALPROIC ACID
Precursor_mz: 145.1223058
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
SMILES: CCCC(CCC)C(=O)O
Formula: C8H16O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
52.78112,28
55.05453,116
57.03385,100
57.07012,175
59.04942,73
67.05434,58
69.07012,214
71.04924,1000
73.06509,32
75.85446,28
76.32281,33
81.06992,43
83.08559,85
84.95955,42
89.05986,174
92.16017,30
94.54325,30
105.07019,32
106.84755,32
109.10149,48
112.45246,36
117.06981,64
117.09084,286
127.11137,39
130.07791,45
145.10197,158
145.12231,317

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 189.0522122
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
53.15882,11
55.05445,59
56.96505,68
59.37906,11
59.75599,12
60.95779,24
83.04917,1000
92.94791,20
96.95814,19
98.97379,34
112.98946,16
114.96883,77
116.98399,30
123.74707,14
128.98447,210
130.96416,28
131.00005,120
139.00665,469
142.99963,47
143.03674,21
144.32901,15
144.979,58
146.99495,82
148.97403,36
156.97942,96
157.01724,636
161.01073,79
161.04782,37
170.97395,18
171.12123,26
174.98997,550
175.02756,248
179.02032,41
189.05202,71

Name: COTININE
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
SMILES: CN1C(CCC1=O)C2=CN=CC=C2
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
80.04948,178
98.06009,78
118.06486,7
146.06003,37
149.07091,7
177.1022,1000

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
107.04906,7
122.03652,5
150.03123,34
165.05464,1000
183.06464,8

Name: SALBUTAMOL
Precursor_mz: 240.1594195
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
57.07016,25
120.08065,13
121.06494,22
130.06517,25
133.05222,24
148.07571,1000
166.08636,196
204.13853,6
222.1489,173
240.15947,23

Name: CHLOROQUINE
Precursor_mz: 320.1888015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
Formula: C18H26ClN3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 11
69.07001,17
74.09647,17
84.08079,9
86.09644,65
142.1591,323
164.02591,26
179.03702,32
191.03703,34
205.05275,5
247.09972,1000
320.18872,427

Name: BETA-GLUCOSE PENTAACETIC ACID
Precursor_mz: 413.1054295
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LPTITAGPBXDDGR-IBEHDNSVSA-N
SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Formula: C16H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
53.91405,37
61.73847,43
63.19709,44
96.75969,43
99.40047,45
109.02843,1000
127.03888,208
160.22531,51
169.04907,209
191.03072,74
218.15091,49
233.04211,91
251.05299,346
293.06381,141
348.57159,46
353.08347,412
407.18726,56
407.25085,72
413.10519,53

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
76.03934,1000
76.08064,6
87.05536,31
88.03952,10
115.05041,8
133.06085,50

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 167.0314767
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 47
57.93508,18
58.03688,10
58.94287,78
74.93754,27
75.94534,42
76.95323,124
79.05428,20
84.95961,61
88.95324,181
91.05422,22
91.9403,91
92.94854,62
93.06966,89
95.04896,12
95.08523,31
97.06487,18
104.94814,975
105.03393,14
106.96379,482
107.04922,21
107.08563,27
108.05679,36
109.06514,43
111.02251,12
111.08057,35
116.95944,18
120.94299,194
121.00755,19
121.05576,14
121.06487,155
121.101,20
122.95839,21
123.08054,57
124.05193,408
125.0597,32
132.94289,44
134.95845,107
137.05986,266
138.95372,48
139.07539,1000
149.02332,92
149.05878,14
152.04662,46
152.9698,56
153.03069,18
155.04631,18
167.03242,19

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
79.01789,8
107.01295,6
109.02848,6
125.02346,16
127.03899,9
153.01828,1000
157.01794,8
171.02882,113

Name: MEMANTINE
Precursor_mz: 180.1746757
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C
Formula: C12H21N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
93.07002,6
107.08552,77
121.10114,7
135.11681,6
163.1481,1000
180.17468,152

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 225.1233663
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
56.04973,98
74.06002,714
107.049,8
117.07002,8
119.04921,10
121.06468,17
133.06482,99
145.06479,450
147.04393,22
152.07097,12
161.06055,12
162.09131,108
163.07489,12
164.07047,39
173.05969,102
178.08618,212
180.10184,168
182.08084,11
190.08617,514
207.11401,5
208.09679,489
211.00917,7
225.04243,28
225.12326,1000

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
56.04979,9
121.0649,36
130.06464,9
131.073,33
135.08037,22
137.05968,19
138.06758,31
147.06792,154
149.09625,15
153.09099,7
162.06888,35
162.09137,293
163.07509,26
164.07066,12
165.09094,6
177.09065,14
179.09413,198
194.11766,1000
195.1012,8
212.12834,6

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 253.0083719
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
69.04285,6
119.0104,566
120.96612,883
126.96459,5
155.03143,15
162.97672,12
173.04185,59
174.9762,6
180.97456,6
192.98793,28
216.98717,25
234.99788,175
253.00835,1000

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
55.01833,10
55.05454,87
67.0543,13
69.07005,61
70.81834,7
76.03938,120
83.08551,597
85.22765,8
87.08024,10
93.07005,19
95.08572,47
111.08043,221
121.06528,14
121.5041,8
123.0804,98
129.09074,46
138.09129,54
139.07538,244
139.0871,16
140.10695,165
150.09164,39
151.07527,53
157.08591,1000
159.08839,8
166.95824,8
168.10188,948
175.0965,154
181.58386,10
186.11241,468
196.09718,43
214.1073,402

Name: BUPROPION
Precursor_mz: 240.1149679
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
Formula: C13H18ClNO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
57.07015,62
103.05441,6
130.06554,9
131.07297,182
139.03087,72
166.04181,435
167.02577,248
184.05237,1000
240.11481,109

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
57.07013,12
67.05433,37
85.06476,26
103.07547,7
135.0302,19
152.05666,1000
254.12463,342

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
56.04973,40
58.06512,7
72.0808,72
74.06002,132
98.09643,61
116.10697,121
121.06468,6
133.06483,17
145.06476,144
162.09116,34
164.07042,17
173.05968,28
178.08615,36
180.10155,29
190.08612,205
208.09666,83
225.1232,116
249.15947,7
250.14407,10
267.17017,1000

Name: TROPICAMIDE
Precursor_mz: 285.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BGDKAVGWHJFAGW-UHFFFAOYSA-N
SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
Formula: C17H20N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 46
55.93469,14
58.06543,16
71.92919,11
72.0747,6
72.93708,28
73.94479,9
76.12684,6
80.04936,29
82.44477,6
88.67091,7
90.9481,11
92.04939,67
93.05727,25
94.87514,6
105.93652,6
107.04876,8
107.06023,23
113.97672,12
114.89891,7
121.06466,10
135.09172,120
136.09955,26
137.10753,43
159.86569,7
163.0863,16
165.02309,7
176.09492,25
184.01804,11
184.99797,6
185.01299,30
185.9978,11
202.82167,7
212.00078,11
213.04483,9
218.98776,6
223.04015,6
226.11018,15
241.05035,19
252.16695,7
255.14902,350
257.04556,10
259.05832,15
267.14865,46
267.17889,19
285.03995,24
285.15955,1000

Name: BENZHEXOL
Precursor_mz: 324.2297826
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
59.22823,11
72.79376,10
73.71445,9
74.04587,9
86.03919,10
106.06518,92
113.63924,12
119.73675,9
124.73866,11
324.22968,1000

Name: SERTRALINE
Precursor_mz: 306.0810809
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
SMILES: CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Formula: C17H17Cl2N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
51.30555,7
91.05423,125
115.05421,10
128.06169,6
129.06985,265
158.97632,1000
196.99278,20
240.07002,6
275.03879,818

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 27
70.06524,55
79.0543,31
91.05427,16
96.04436,7
106.06512,1000
114.00082,108
114.03718,49
114.05462,6
118.06519,44
119.04944,6
121.01073,7
122.06013,6
137.07071,7
146.06042,17
147.0264,15
160.04263,200
162.03752,5
164.05272,68
165.06549,22
174.05493,206
192.04764,158
192.06766,6
193.06035,11
211.07118,19
218.02679,10
259.09027,6
350.12103,9

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 185.0420414
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
53.11062,18
69.38857,23
101.21827,26
106.14238,25
167.03246,24
185.04214,1000

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 119.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
55.93459,24
56.94249,300
60.07662,19
66.07003,16
68.98208,112
72.93713,162
74.95284,140
82.6032,19
86.95254,284
86.96356,35
86.99259,42
88.96839,114
90.94775,164
91.05426,1000
102.94762,183
104.94837,34
104.96324,246
106.94347,38
119.01894,24
119.06045,274

Name: METFORMIN
Precursor_mz: 130.1087214
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
SMILES: CN(C)C(=N)N=C(N)N
Formula: C4H11N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
60.05587,1000
68.02453,13
71.06046,385
85.05093,237
88.08061,6
88.08695,197
113.0822,120
130.1088,527

Name: PROPRANOLOL
Precursor_mz: 260.1645049
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Formula: C16H21NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
56.04977,60
58.0654,83
60.0811,8
72.08084,110
74.06007,128
86.09646,46
98.09647,129
100.11201,6
116.10703,324
129.0696,17
132.10158,10
141.06996,24
145.06476,7
153.06943,11
155.08554,65
157.06482,94
165.0699,22
183.08051,223
218.11774,30
260.16452,1000

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
57.07018,112
65.03886,31
67.05437,10
74.09647,1000
91.05429,312
109.05656,9
109.06485,148
109.08862,5
119.06042,92
154.03212,13
155.01616,757
172.04266,278
172.05678,5
271.11145,76

Name: IMIPRAMINE
Precursor_mz: 281.2012248
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Formula: C19H24N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
58.06539,179
86.09644,1000
208.11209,26
236.1432,11
281.20123,113

Name: RANITIDINE
Precursor_mz: 315.1485376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 49
58.06535,6
81.0336,15
83.06036,10
84.0685,7
88.02158,67
95.04904,30
97.0763,44
98.08391,380
101.02946,7
102.03725,274
107.0492,7
110.06002,14
110.09633,33
113.07097,9
114.0786,22
115.03233,7
117.04797,14
118.032,20
121.07602,5
124.07577,298
125.00564,238
129.04778,9
130.05602,533
135.09207,16
138.0914,54
144.06493,7
144.07693,121
145.04298,14
147.02234,8
148.07585,12
153.03737,28
154.05588,6
163.08665,6
164.09441,28
165.10246,65
167.06352,27
170.06325,64
176.04889,1000
177.10225,17
178.11014,12
181.07925,50
191.11795,97
192.04773,15
193.05554,29
215.12059,8
223.08929,10
224.09766,125
270.09097,66
315.14835,147

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
55.05452,10
57.07015,194
67.05435,54
69.06997,692
83.08554,301
103.05447,8
120.08082,1000
125.13251,517
131.04918,14
149.05943,15
153.1272,13
166.0863,713
272.20123,22
300.19519,6
318.20584,33

Name: PAROXETINE
Precursor_mz: 330.1499977
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
Formula: C19H20FNO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
56.04974,9
68.04958,9
70.06522,175
82.06497,8
84.08067,6
86.05982,5
97.0887,13
109.04492,20
123.04437,15
123.06026,34
135.0607,14
137.07629,6
147.06033,8
150.07118,6
151.039,48
161.07567,16
163.09158,23
164.08725,6
175.09125,8
176.09995,6
178.10262,34
192.1183,203
193.12592,9
208.11305,6
313.12231,10
330.14984,1000

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
56.04975,88
58.06539,1000
72.0683,16
91.29086,6
98.00555,7
98.08402,7
99.09175,121
100.09947,137
111.01443,9
112.02186,9
113.02951,18
124.23763,6
131.06381,362
137.75885,6
139.03287,18
143.99344,8
147.0589,12
154.05588,134
155.06371,534
171.01814,7
172.02525,12
185.46935,6
187.03581,125
199.03636,22
215.06706,133
232.09366,257
241.06934,7
243.08614,129
251.04213,15
258.07291,144
271.1044,148
286.12787,112
314.11157,15
332.12091,800

Name: NIZATIDINE
Precursor_mz: 332.1209429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
56.04975,88
58.06539,1000
72.0683,16
91.29086,6
98.00555,7
98.08402,7
99.09175,121
100.09947,137
111.01443,9
112.02186,9
113.02951,18
124.23763,6
131.06381,362
137.75885,6
139.03287,18
143.99344,8
147.0589,12
154.05588,134
155.06371,534
171.01814,7
172.02525,12
185.46935,6
187.03581,125
199.03636,22
215.06706,133
232.09366,257
241.06934,7
243.08614,129
251.04213,15
258.07291,144
271.1044,148
286.12787,112
314.11157,15
332.12091,800

Name: OMEPRAZOLE
Precursor_mz: 346.1219885
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
Formula: C17H19N3O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
120.08125,5
121.08862,10
122.09662,10
136.07578,236
149.07101,181
150.09155,62
151.0992,371
166.08598,11
168.10196,190
179.02733,63
179.04388,5
180.04776,347
181.05586,28
198.05838,1000
328.112,8

Name: FENOFIBRIC ACID
Precursor_mz: 361.1201128
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
Formula: C20H21ClO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
59.04925,7
87.04382,8
93.03344,5
110.99991,6
121.02843,368
129.01015,5
138.99457,871
233.03644,1000
361.12009,53

Name: LANSOPRAZOLE
Precursor_mz: 370.0831584
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
107.07327,17
119.06043,609
136.07585,135
149.01691,15
151.00818,7
185.06418,7
190.04692,7
204.06305,60
205.07091,156
220.05817,82
222.07353,14
234.01958,258
235.02682,30
252.03006,1000

Name: TAMOXIFEN
Precursor_mz: 372.2321906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
Formula: C26H29NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
56.04985,6
57.05761,7
58.06548,19
70.06528,46
72.08085,1000
91.05433,19
105.07,9
129.06995,39
207.11649,6
209.09576,8
327.17615,7
372.23212,683

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
154.08653,5
228.05714,13
229.06543,7
246.1268,6
248.09573,7
252.05957,5
253.06418,9
257.11932,6
258.12781,30
259.13544,159
266.07318,34
267.08084,232
268.0881,8
270.05536,11
279.07986,29
280.08902,38
281.09656,85
282.10425,56
283.06305,10
292.08853,22
294.06683,6
294.10413,113
302.14166,20
311.12997,9
322.08649,31
337.10995,891
339.16312,28
355.12054,10
383.15182,1000

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
55.01808,7
60.93769,5
67.05418,8
81.03336,6
92.85846,6
95.04919,34
97.0285,11
123.04397,60
141.05508,21
184.66602,5
196.069,6
197.07637,45
204.0816,7
212.08617,27
222.0719,15
223.07915,49
224.0869,1000
238.10274,32
239.10687,6
253.12436,9
254.13399,21
264.11804,15
266.13385,757
268.21854,5
280.15036,33
281.1524,15
290.13327,6
306.16464,12
318.77283,6
352.13297,10
370.14542,10
376.17026,17
394.18182,33
408.31497,7
408.38763,6
412.18991,25

Name: DILTIAZEM
Precursor_mz: 415.1686043
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
Formula: C22H26N2O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
72.08081,30
109.01058,12
121.06487,17
137.05972,39
150.03716,96
178.032,1000
191.03961,19
223.08937,8
310.08948,47
312.10507,20
370.11081,22
415.16815,57

Name: VARDENAFIL
Precursor_mz: 489.2278505
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
58.06537,16
70.06505,5
72.08083,16
99.09139,8
111.09166,5
113.10744,20
123.09151,5
151.08659,126
169.09711,155
283.11966,6
284.12543,13
299.11365,46
312.15784,77
313.16599,7
329.16327,7
339.1474,9
344.1492,7
376.10745,26
377.12704,12
489.22763,1000

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
56.01338,114
58.0654,329
59.5157,10
69.03361,742
73.03967,94
84.04447,1000
86.06007,825
91.02558,10
93.51778,10
101.07094,19
112.03928,241
129.06589,821

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
57.04497,19
61.01094,8
78.03726,9
82.0399,17
95.06044,610
99.06654,121
103.0324,48
117.04811,782
128.02776,24
132.05949,8
155.06367,7
159.06995,1000
172.09045,39
211.10101,49
222.08121,6
253.12296,261

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
57.04497,19
61.01094,8
78.03726,9
82.0399,17
95.06044,610
99.06654,121
103.0324,48
117.04811,782
128.02776,24
132.05949,8
155.06367,7
159.06995,1000
172.09045,39
211.10101,49
222.08121,6
253.12296,261

Name: CHLORPROPAMIDE
Precursor_mz: 277.040817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
51.0231,14
60.081,377
86.99952,22
93.03345,32
94.04119,7
110.9995,63
114.99463,5
129.01007,47
139.00569,98
160.10948,5
174.96153,1000
191.98801,470
277.04044,91

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
58.06538,379
86.09642,1000
214.0415,5
239.0764,29
246.0139,36
274.04495,16
319.10291,283

Name: SULPIRIDE
Precursor_mz: 342.1482032
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
58.06535,34
84.08081,39
98.0966,27
112.11208,458
214.01695,74
342.14807,1000

Name: NIFEDIPINE
Precursor_mz: 347.1237623
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Formula: C17H18N2O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 56
115.0545,29
122.02355,110
129.06232,14
129.54216,13
141.06937,18
142.06462,72
154.05121,22
154.06508,147
166.06552,23
167.07318,37
168.08102,138
170.05948,100
174.22443,14
178.06548,72
179.06119,17
180.06795,67
181.07629,121
182.08397,151
183.09221,159
193.07594,44
194.06314,26
194.08376,186
195.05566,38
195.07275,28
195.09186,481
195.11215,24
196.09959,157
197.10771,100
198.0547,17
199.08632,21
209.07094,220
210.09163,16
211.06346,57
211.08635,414
212.09468,110
214.04979,201
221.07056,43
222.05481,36
222.07874,107
223.04941,37
223.08701,139
226.08818,95
227.08281,26
232.06094,25
234.81413,18
239.0816,491
241.09721,210
246.07593,96
253.09737,414
254.10526,1000
255.076,48
256.08386,29
270.07562,31
271.10776,103
284.09348,20
315.09784,92

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 114
55.27703,27
60.36004,26
67.05447,49
69.03368,45
69.06975,36
74.87184,31
79.05431,58
79.99773,35
81.07003,48
91.05415,71
93.06986,116
95.08553,169
97.06494,69
104.87949,30
105.0703,95
107.08562,368
109.06538,59
109.10127,64
111.08028,53
115.07559,40
119.08588,234
121.0648,238
121.10139,123
123.08076,119
125.05987,93
125.09589,41
131.08594,139
133.06525,83
133.10143,69
135.08047,239
137.05995,43
137.09613,97
143.08569,70
145.06509,47
145.10159,98
147.08057,1000
149.09602,220
151.07516,43
153.09119,127
155.0854,44
159.08086,276
161.09589,198
163.07455,42
167.08583,31
171.08049,458
173.0963,378
175.1116,34
177.0916,163
183.08118,95
185.09599,261
187.0759,171
187.11197,107
189.09219,34
193.10184,50
194.1069,32
195.10228,66
197.09648,116
199.11159,90
203.0435,73
204.04662,69
205.05118,44
209.09641,109
209.13188,71
211.11221,207
213.08926,38
213.12762,82
215.10637,67
219.11696,96
221.09621,130
222.10417,145
223.11249,252
224.11978,38
225.12729,168
227.14349,98
235.11189,267
237.12759,885
239.10664,55
239.14319,203
241.12167,87
241.15825,33
248.12035,66
249.12723,143
251.10928,37
251.14336,76
253.1236,152
255.13911,59
259.11246,38
260.11917,45
261.1272,79
262.13617,88
263.14243,215
263.18011,27
267.1376,84
267.17395,76
275.14322,115
276.15079,45
277.15814,300
278.16592,98
279.142,64
279.17416,436
281.18918,34
286.13428,75
289.15823,127
291.17419,323
295.17001,98
297.18567,46
301.15814,186
307.16977,194
309.18442,195
319.16965,357
325.1795,60
337.18036,302
355.19147,330
382.54913,32

Name: LISINOPRIL
Precursor_mz: 406.2336471
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
56.04976,13
70.06516,8
84.08086,1000
116.07072,15
130.08646,5
142.08656,21
200.1436,13
218.1546,7
227.13904,5
245.16467,23
246.14894,143
263.17606,24
291.17062,26
292.15469,7
309.18118,46
342.21567,6
343.20099,11
360.22635,16
389.20703,11
406.23358,137

Name: AMIODARONE
Precursor_mz: 646.0309658
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
SMILES: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Formula: C25H29I2NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
50.2434,8
58.06541,1000
62.67171,9
72.08083,253
73.08871,35
83.18251,9
86.09645,374
100.11211,328
100.11974,16
131.18808,9
159.04387,11
201.09109,23
276.07596,18
304.68405,9
408.10974,12
408.17023,11
481.33255,9
507.76599,10
535.03253,10
539.80029,11
582.34949,10
646.03027,27

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
72.04445,7
86.07131,118
114.06629,1000

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
80.04948,123
94.06516,81
108.08073,71
118.06509,139
136.07574,1000

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 151.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
77.03857,6
105.03353,32
133.02838,1000

Name: 3-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IQGMRVWUTCYCST-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
80.04945,13
108.04443,39
126.0551,30
136.03941,1000
154.04996,27

Name: 4-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
80.04973,8
92.04948,12
108.0444,6
110.05983,8
136.03934,1000
154.04987,329

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
106.02895,7
107.06049,15
108.04451,9
135.05533,1000
137.07086,6
163.05048,8
181.06079,608

Name: SACCHARIN
Precursor_mz: 184.00629
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
51.02337,12
51.34061,11
55.38732,9
66.23278,10
74.73949,11
78.03386,29
80.04026,13
89.76717,12
92.04926,52
102.03391,19
120.04452,92
130.04005,260
130.35164,10
131.41702,11
141.00104,18
165.99548,52
166.04962,75
184.00655,1000

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
89.03867,5
116.04936,7
144.04446,237
162.05498,1000
172.03937,76
190.04991,907

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 196.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
67.05442,5
74.02368,11
77.03862,15
81.07004,16
84.04424,14
84.08104,5
95.08527,17
105.0336,1000
178.15901,9

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
53.03888,6
67.05424,6
77.03857,49
95.04916,158
121.02866,11
123.04404,132
125.02326,21
139.039,5
140.04684,1000
155.07033,204
167.0338,14
181.04958,48
199.06035,16

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
118.06495,6
119.07304,62
165.06589,1000
211.07132,20

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
65.0387,6
80.04948,7
90.03383,11
105.05755,7
106.04148,17
117.04474,60
120.04444,5
133.05209,35
135.05522,14
136.03943,39
146.04716,6
148.03926,11
164.03418,34
168.02916,85
181.06078,1000
192.0291,5
210.03979,54
227.0663,38

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 247.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
90.05503,235
130.06522,1000
158.0601,13
201.10229,36
247.10815,28

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 38
50.60306,6
60.11455,5
70.0288,78
76.49619,6
88.03936,263
91.05417,52
102.55798,7
103.05442,23
107.04928,8
117.83962,5
120.08083,1000
130.0652,42
131.04927,47
144.08168,6
147.09164,7
148.07619,6
149.06015,34
157.06516,21
163.54428,6
166.08635,742
172.07587,68
175.08661,317
176.07013,6
182.06004,39
189.10266,19
190.08627,31
200.07059,363
203.08133,8
217.09726,74
218.0818,24
221.09218,146
228.0658,24
235.10777,281
245.0666,8
245.092,46
246.07613,186
263.10229,46
281.11389,57

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-UHFFFAOYSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
56.04979,14
84.04446,1000
130.04999,145

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
58.06542,1000
59.0732,869
76.07576,400

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
58.06542,7
59.07327,6
91.05437,141
117.0575,15
118.06522,1000

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
79.0541,11
92.04943,5
106.06515,195
107.04917,47
116.04952,36
134.06001,1000

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
58.02901,5
65.03881,6
91.05429,1000
136.07535,11

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
94.04008,23
110.03496,28
119.03536,33
137.04593,1000

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
80.04948,10
108.0444,36
136.03938,1000
154.05031,12

Name: ISOVALERYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
57.07014,815
57.09711,6
76.03932,1000
85.0648,562
114.09147,9
132.04485,6
160.09732,8

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
82.04016,7
110.035,291
167.05649,1000

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
82.04016,7
110.035,291
167.05649,1000

Name: 3-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFWLFWPASULGAN-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
69.04494,5
94.03985,6
96.05566,27
121.05099,5
123.06657,35
124.05063,168
149.04585,47
167.0564,1000

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
70.03997,12
98.03499,15
126.02986,78
140.04572,6
152.00916,23
155.0564,313
183.05135,1000

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 7
70.03997,12
98.03499,15
126.02986,78
140.04572,6
152.00916,23
155.0564,313
183.05135,1000

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
69.04489,9
112.05064,9
140.04549,323
158.05606,25
166.02513,10
179.05649,6
182.04346,43
197.06693,1000

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
132.04453,47
160.03935,229
178.0499,950
188.03433,107
206.04485,1000

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
133.06509,7
145.05217,8
160.07571,1000
206.08131,66

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 211.0825662
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
83.06039,14
124.08717,8
126.06627,82
154.06114,146
167.09285,11
169.07188,5
183.08769,6
196.05925,97
211.08269,1000

Name: ANDROSTERONE
Precursor_mz: 308.2584032
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
52.08336,10
81.06977,32
93.0703,10
95.08587,10
105.07012,17
107.08554,47
109.10125,19
119.08501,13
121.10116,23
131.08583,27
133.10126,43
135.117,101
145.10123,125
147.11687,182
149.13251,22
159.11691,103
161.13235,136
171.1169,12
173.13251,58
175.14822,15
185.13321,37
187.1492,18
191.144,11
199.14821,192
201.16472,13
213.16354,45
215.17957,72
227.17969,23
255.21075,988
258.46829,11
273.22131,1000
291.23224,51

Name: PIMELIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
55.05438,15
57.07016,763
58.04724,6
58.0735,1000
73.06464,8
76.03936,355
77.03654,21
77.04263,141
85.06487,35
86.06816,68
87.09988,17
101.05976,19
115.07544,47
143.07043,9
143.09009,7

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
56.04975,12
84.04446,1000
102.05512,6
130.04997,148

Name: HYDROQUINONE
Precursor_mz: 111.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
53.0389,43
55.01819,61
55.05454,976
55.24987,6
65.03892,29
67.05424,43
69.03369,18
83.04919,1000
93.03362,5
111.04429,61

Name: METHYLSUCCINIC ACID
Precursor_mz: 133.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
55.93462,63
56.94249,1000
58.94292,25
62.56329,12
68.98227,139
72.81689,12
72.93718,490
74.95284,784
80.92973,11
86.95277,499
86.99269,55
87.044,25
88.02168,42
88.93228,33
88.96844,461
90.94772,772
91.94011,19
100.93204,117
101.00852,61
102.9477,335
104.96339,935
105.03354,69
115.03873,17
116.57738,12
118.94268,197
119.01904,45
120.94348,19
122.97397,37
132.90312,15
132.95848,18
133.02832,138

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
91.05424,1000
118.06505,6
136.07576,170

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
65.03874,247
83.0493,6
93.03358,1000
111.04411,872
139.03905,210

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 15
53.03892,21
65.03877,8
67.05433,10
77.03861,101
78.94978,9
93.03375,13
93.07015,7
95.04919,1000
97.06474,8
105.04479,9
111.04377,10
121.02848,481
122.03152,20
128.98622,5
139.03903,245

Name: PHENYLPROPIOLIC ACID
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNERWVPQCYSMLC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C#CC(=O)O
Formula: C9H6O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
53.03891,8
68.99724,806
77.03841,32
84.08086,10
91.05411,13
95.04932,27
103.05429,334
105.03357,100
119.08601,6
128.84999,5
129.03352,1000
147.04411,572

Name: ADIPIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 9
54.61007,46
54.99172,52
54.99479,46
74.39307,48
76.02711,48
103.51979,50
153.40312,45
154.04922,49
169.04718,1000

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
69.07003,6
76.95302,5
79.05429,18
88.953,9
93.06973,6
104.94814,23
106.96364,7
107.04963,13
107.08545,6
109.0647,7
135.04399,1000
135.11671,9
153.05457,73

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
65.03868,19
80.04951,940
90.03391,18
93.03353,10
95.04929,34
108.04443,607
119.03654,29
120.02102,6
121.0285,1000
136.0394,121
137.04753,7
154.04994,728

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 160.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
57.04448,5
57.07016,1000
57.09723,6
76.03934,304
85.06481,69
86.09663,12
142.08702,6
160.09731,13

Name: GALLIC ACID
Precursor_mz: 171.0287993
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
53.03888,8
72.04436,7
78.94978,7
79.01779,8
81.03356,208
89.07079,17
96.02065,12
96.95981,5
97.02847,9
107.0128,338
108.96056,5
109.02847,854
125.02337,479
127.03901,968
128.98637,7
134.99651,8
135.00768,94
137.03444,18
139.00728,6
143.00183,6
153.01828,1000
155.00224,7
157.01801,53
171.02881,189

Name: PHENOLSULFONIC ACID
Precursor_mz: 175.0059557
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FEPBITJSIHRMRT-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)S(=O)(=O)O
Formula: C6H6O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
53.03906,5
55.01843,6
61.01117,11
65.03876,97
68.99731,13
71.01303,13
77.03872,8
79.01791,6
80.9451,5
82.94213,15
93.03362,76
94.04144,335
95.0492,82
95.05556,6
97.995,5
100.95232,6
106.99998,12
109.02853,225
111.04414,201
114.96866,7
118.96331,9
121.03974,319
132.97896,13
146.95815,5
146.99411,20
156.99559,1000
161.00998,33
174.97472,7
174.99071,16
175.00607,258

Name: SUBERIC ACID
Precursor_mz: 197.0784269
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
53.84953,22
54.02044,21
56.21977,20
62.88951,22
74.87835,23
84.5227,21
89.46368,20
93.52578,22
102.40708,24
197.07857,1000

Name: HOMOVANILLIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 3
122.03608,10
137.05971,1000
138.0632,11

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 22
55.0181,14
55.05152,9
55.05454,161
67.05428,11
68.6496,5
69.07001,129
71.25303,6
79.05414,5
83.08555,1000
87.08053,15
93.06988,22
95.08565,10
97.0648,13
111.08044,284
121.06496,17
125.50654,5
129.09129,29
139.07532,107
157.08597,216
166.33713,6
167.47327,5
175.09657,42

Name: 2-OXINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
SMILES: C1C2=CC=CC=C2NC1=O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 34
51.33026,7
55.93472,92
56.94247,28
57.2218,10
57.9429,18
58.94298,48
69.983,30
72.93696,26
74.93753,8
74.95284,49
75.94534,16
75.95353,10
76.95322,39
79.05417,21
84.95956,8
87.95319,11
88.95315,24
90.94781,52
91.94036,39
91.94758,9
92.94854,19
102.0094,15
104.27211,7
104.94811,143
104.95552,13
104.96338,8
105.03361,19
105.93502,10
105.96394,15
106.06526,175
106.9637,21
120.01977,9
120.94309,28
134.0601,1000

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
79.05428,27
95.04908,15
107.04919,1000
135.0441,85

Name: 3-METHYLADIPIC ACID
Precursor_mz: 161.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
60.95751,10
69.06998,779
73.06483,239
73.06927,17
81.06985,14
97.05778,20
97.06486,404
106.73441,11
115.06834,12
115.07537,626
125.05977,1000
143.07033,123
151.39818,11
159.98341,10

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
57.04497,1000
74.07127,413

Name: 4-METHYLCATECHOL
Precursor_mz: 125.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 19
53.00267,7
53.03891,9
55.0182,34
55.0545,19
67.05443,49
67.98979,5
68.99713,29
69.03331,11
69.06998,1000
69.10169,10
69.10577,9
77.03864,30
79.05425,247
81.07003,36
83.04935,24
95.04913,13
97.06485,590
107.04922,21
125.05978,47

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 42
53.03885,34
53.5756,8
55.01814,11
56.97538,8
62.93575,17
67.05426,16
68.99727,103
76.04861,8
77.03865,60
78.94981,113
79.0542,30
79.75278,9
79.95757,14
80.94547,24
83.04904,8
84.18353,9
91.05433,7
92.96566,9
93.03345,13
93.07008,25
95.0492,1000
95.93291,9
96.96065,39
97.0649,71
99.45791,10
103.14632,8
105.04476,14
108.94131,29
110.97604,27
111.00767,47
111.04433,33
111.06349,18
111.08018,21
114.97113,47
121.02858,516
121.03941,61
121.06495,16
122.03233,13
128.98677,73
129.95799,11
130.98196,11
139.03918,269

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 169.0471268
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 52
51.22652,8
51.6397,8
55.05461,9
56.18543,7
57.27958,9
58.06536,9
68.99723,175
69.03342,22
72.04446,196
78.04194,14
78.94981,133
79.05407,10
79.9582,8
83.08556,43
83.247,8
89.07101,279
92.96532,24
95.04953,14
96.96046,58
97.06488,41
107.04874,10
108.94098,20
108.96015,18
109.02789,9
110.9568,10
110.97594,72
111.00774,490
111.04378,33
111.0803,14
111.94714,9
114.97101,68
118.06493,9
124.95521,15
124.99157,28
125.02326,107
125.05894,42
128.98648,137
130.9812,10
134.76089,9
136.9922,13
139.00246,651
140.56923,9
140.98732,15
142.00391,11
143.0024,135
144.9975,14
152.98662,33
153.00511,10
153.01801,64
153.05455,12
155.00198,112
157.01785,1000

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 175.0365621
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 21
67.0544,5
69.06995,489
73.06481,19
79.05444,14
81.06979,13
82.94179,9
87.08038,46
97.06482,286
100.95264,6
111.08053,82
114.96789,5
115.07532,46
118.96304,6
125.05973,1000
129.09096,305
132.97842,9
142.99866,6
143.07022,104
146.99356,8
157.08598,132
161.00925,67

Name: OROTIC ACID
Precursor_mz: 157.0243826
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
61.01096,14
61.04007,9
63.99789,18
68.01321,28
77.03856,6
79.02126,1000
86.02373,15
111.01897,48
139.01392,26
157.02448,230

Name: TIGLYL GLYCINE
Precursor_mz: 158.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
53.03887,14
55.05453,220
77.03862,31
83.04916,1000
95.04901,12
141.00053,15

Name: ACONITIC ACID
Precursor_mz: 197.0056559
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
52.52486,166
55.05454,187
57.58691,221
58.74667,153
61.58466,171
65.0192,180
67.05434,352
68.05753,208
69.43456,159
70.06517,368
72.66702,177
72.67152,170
81.06988,464
82.0732,526
84.04449,1000
84.08074,334
85.04756,475
85.0843,152
88.03519,152
88.49319,165
94.07346,230
95.08562,794
96.08891,678
100.07594,150
102.78724,180
111.08018,160
120.08923,353
134.95622,191
150.13643,334
151.07527,249
162.13634,530
168.9256,189
179.16248,651
189.42989,157
195.85481,252
197.00845,321

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
86.06011,6
115.05468,7
132.0809,20
160.07578,1000
184.07579,7
201.10176,9
202.0863,46
219.11288,13

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 265.118283
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 14
83.06043,50
84.04445,218
91.0543,131
101.07115,28
102.05518,11
129.06592,127
130.04996,1000
136.07579,170
147.07649,104
219.11375,7
220.09833,5
247.10919,11
248.09189,14
265.11792,13

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
58.99541,8
61.01086,205
73.01065,12
74.00587,30
80.04951,10
81.05289,15
86.99004,16
88.0216,89
88.03928,8
89.00558,1000
89.05846,5
102.98494,33
105.00044,19
107.01626,28
109.04792,13
116.01642,140
117.00047,265
134.02707,298
135.01105,232
137.0425,8
144.99533,19
151.04971,7
152.05396,51
162.02231,47
163.00594,678
180.03241,126

Name: 4,6-DIOXOHEPTANOIC ACID
Precursor_mz: 159.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WYEPBHZLDUPIOD-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)CCC(=O)O
Formula: C7H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 12
71.049,5
78.04186,10
85.02839,19
85.06477,30
99.04408,1000
101.02348,13
113.05967,114
141.00261,6
141.05461,101
142.00421,6
144.99802,5
159.01292,23

Name: 4-PYRIDOXIC ACID
Precursor_mz: 184.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
138.0549,12
148.03923,368
166.0498,1000
184.06041,195

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
146.05995,1000
192.06531,60

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 197.0669161
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
57.045,20
84.05575,6
112.05062,26
140.04539,23
142.06119,31
153.07678,6
169.07201,360
197.06691,1000

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
103.05423,81
131.04915,1000

Name: INDOXYL-BETA-GLUCURONIDE
Precursor_mz: 332.0740698
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KUYNOZVWCFXSNE-BYNIDDHOSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Formula: C14H15NO7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 20
61.35332,10
71.46037,12
74.57108,9
93.42649,10
96.02167,11
97.84383,13
144.08076,43
146.05998,26
156.04196,1000
181.01108,84
199.02145,250
204.94279,12
236.04373,13
256.04471,42
258.02277,39
259.03076,33
272.03915,53
274.05536,242
281.94879,10
332.07227,27

Name: 5-AMINOSALICYLIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1N)C(=O)O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
80.04945,13
108.04443,39
126.0551,30
136.03941,1000
154.04996,27

Name: SELENOMETHIONINE
Precursor_mz: 198.0027759
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
SMILES: C[Se]CCC(C(=O)O)N
Formula: C5H11NO2Se
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 29
55.05421,7
56.04921,421
56.05256,28
56.0541,15
57.03329,5
57.06973,5
69.06942,12
71.08525,8
74.02364,25
74.06008,49
81.06969,8
83.08543,27
84.04451,19
85.02835,23
86.05958,7
93.06952,6
94.93914,6
97.10074,12
100.0753,5
102.05499,192
107.08484,5
108.95515,414
122.97044,14
134.9707,149
151.99733,403
152.94466,10
152.98105,28
180.97618,1000
198.00267,76

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 392.1849827
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 30
57.07013,14
58.9954,17
76.02159,15
76.03925,7
83.0855,6
84.04441,74
85.10124,18
86.98996,13
100.11184,7
105.0006,12
112.03922,27
116.01648,276
129.06583,39
130.04991,124
143.08887,59
144.0114,281
145.06052,13
149.02315,26
150.02684,12
160.11546,600
162.02188,748
189.09404,20
246.11578,1000
263.14215,68
299.14252,11
317.15192,42
329.15323,10
374.17383,7
375.15588,8
392.18076,18

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 31
53.91235,6
55.05453,46
57.07013,71
60.11278,6
61.01067,12
67.0546,7
68.07449,6
71.20969,6
73.04683,1000
75.02614,82
81.07012,21
83.08559,15
84.96507,11
89.05975,112
91.05741,243
91.63732,6
93.03664,11
95.08517,8
96.13232,6
101.09618,21
107.0705,21
107.08542,7
121.06505,16
121.10104,7
133.02969,7
147.06519,30
149.04489,721
150.04501,8
163.03802,33
163.0607,6
163.09753,15

Name: TRANS-CAFFEIC ACID
Precursor_mz: 181.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QAIPRVGONGVQAS-RQOWECAXSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
89.03855,18
107.04929,16
117.03342,62
135.04398,124
139.03893,6
145.02835,227
163.03886,1000
181.04854,5

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 175.0865889
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
130.06509,1000
158.05991,66
161.01001,7
175.08647,22

Name: PTERIN
Precursor_mz: 164.0566858
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
55.93464,113
71.92929,100
72.93709,95
73.94495,65
74.95267,16
86.95274,8
89.93981,52
90.94762,40
91.95554,43
96.05544,6
100.93201,5
102.94781,23
103.95575,15
104.96342,10
105.93476,437
106.94255,11
117.93462,55
118.94275,24
119.0351,38
119.95023,10
121.05087,38
123.94498,18
130.94279,15
131.95029,26
137.0461,15
147.03012,70
149.96098,47
164.05653,1000

Name: 2-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
65.03873,6
92.0495,51
109.05228,12
110.06003,18
120.0444,1000
138.05534,11

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 5
69.13734,138
85.02841,27
103.03897,148
111.14774,38
171.16893,1000

Name: IS_GLUCOSE-1,2,3,4,5,6,6-D7
Precursor_mz: 210.096518
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 16
53.02717,7
53.03883,16
60.99615,7
70.602,7
74.2468,9
79.36657,9
83.67076,8
84.04482,12
84.95989,8
87.14298,8
95.04892,17
104.89724,9
141.00082,72
181.12447,9
210.05829,37
210.09645,1000

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
97.04487,75
124.05578,386
125.03979,585
133.02849,29
153.0347,1000
170.06119,51

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 18
56.0497,692
64.0296,282
74.0237,30
74.06,57
84.0444,21
85.02833,24
88.50459,5
90.04524,61
97.04488,46
102.05499,263
103.34058,5
107.07169,1000
108.01998,6
108.05587,11
125.03968,56
136.05066,614
153.03456,13
153.07709,154

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 10
63.04924,11
69.05499,11
72.38564,11
72.80737,10
76.5359,11
80.06006,14
89.1153,1000
95.03027,11
108.16605,11
135.12115,25

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
106.07287,5
107.07937,16
111.07384,5
112.08027,11
123.09939,5
124.1059,168
125.11214,1000
134.06816,9
135.07408,25
136.08057,9
153.08444,6
154.09145,14
171.11758,59

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 13
106.07287,5
107.07937,16
111.07384,5
112.08027,11
123.09939,5
124.1059,168
125.11214,1000
134.06816,9
135.07408,25
136.08057,9
153.08444,6
154.09145,14
171.11758,59

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
75.0299,8
121.08437,7
122.09068,26
123.09691,8
133.06277,6
134.09029,7
136.10643,23
137.11226,17
147.09981,32
148.10587,69
149.07893,122
149.11247,28
150.08524,426
151.09149,181
163.1169,44
164.10019,5
164.12317,41
173.07837,16
174.08476,16
191.06946,10
191.08951,265
192.09576,1000
193.10211,443
197.78781,5
210.12846,26

Name: IS_N-BENZOYL-D5-GLYCINE
Precursor_mz: 185.096876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-RALIUCGRSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 4
58.07013,7
100.08073,6
110.0649,1000
185.09683,7

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
118.06503,31
119.07288,34
137.01526,14
141.01009,35
154.04173,1000
165.01016,42
183.02055,36
200.04729,55

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 8
118.06531,7
119.07301,138
180.96461,24
184.95934,34
197.99133,1000
208.95963,40
226.97015,39
243.9968,86

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 6
133.08397,563
134.09023,1000
135.09647,194
179.08913,5
180.09549,9
181.10193,282

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 48
71.78217,5
86.06794,35
88.0836,9
89.08998,21
92.71068,6
97.09818,7
99.07719,26
100.08365,764
101.08713,17
112.08373,18
113.08992,419
114.09502,9
125.12604,8
127.10555,9
128.112,45
131.52846,5
141.12141,7
147.11433,7
150.1348,6
151.14197,10
152.1489,6
155.1368,6
162.13492,6
163.14247,7
168.144,9
176.14966,7
177.15781,12
182.15845,8
205.19283,5
207.20221,6
208.04906,5
208.2086,5
218.15697,12
221.21616,11
239.22708,6
243.20409,10
244.21045,15
250.21948,6
259.23251,6
260.24286,6
261.24777,15
262.25476,18
280.26434,17
287.26263,15
288.26743,20
305.27191,16
306.27692,104
324.28793,1000

Name: IS_TRIDECANOIC ACID
Precursor_mz: 215.200576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(=O)O
Formula: C13H26O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 32
51.02332,8
53.03883,203
54.04218,129
54.04507,9
55.01796,8
55.52128,5
56.02153,7
57.0701,119
58.07345,58
59.68554,6
68.43389,5
72.08075,41
73.08427,26
77.03857,34
77.29028,5
78.04189,39
81.03347,19
82.03672,13
83.08547,7
95.0492,153
95.08537,13
96.05251,174
105.04482,66
106.04808,74
128.28377,5
138.04362,9
141.0005,745
142.00386,1000
158.02704,431
159.03046,642
188.57719,6
215.09293,111

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 2
58.06537,1000
104.07053,12

Name: MANNOSE
Precursor_mz: 181.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 41
55.01815,16
57.03373,48
60.04467,14
61.02858,102
61.04803,12
69.03358,217
70.03689,24
71.01283,37
71.04916,15
73.02842,68
74.03188,6
81.03365,39
82.03696,7
85.02842,1000
86.03171,138
87.0439,28
88.04774,5
91.03889,72
92.04236,11
97.02844,109
97.04751,7
98.03173,44
99.04398,46
101.02323,22
103.03899,16
104.04265,6
107.04959,6
109.02841,64
110.03168,12
111.04395,7
115.03883,16
116.04256,11
127.03894,208
128.04231,94
128.05252,7
145.04958,193
145.06903,62
146.05293,89
163.06047,41
163.07968,89
164.06358,44

Name: SUCROSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 36
55.01824,55
57.03379,58
61.02866,30
69.03362,171
73.02857,51
81.03372,31
85.02848,1000
86.03197,18
87.9477,16
97.02846,369
99.04402,63
99.05094,15
101.02343,43
104.90659,20
109.02872,44
115.03939,39
125.74827,16
127.03905,939
128.04288,27
134.74704,15
144.34859,14
145.04961,536
145.06236,28
146.05336,32
163.06067,99
179.39949,16
181.60779,18
217.19887,45
231.1723,15
240.11354,18
240.14505,15
242.2695,15
288.37256,15
304.94165,17
306.86609,15
325.21976,18

Name: MALTOTRIOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 28
52.9495,11
56.89078,9
57.03389,12
60.22068,10
60.24249,10
61.02864,42
69.03367,43
71.04913,13
73.02863,13
81.03337,14
85.02842,1000
86.03204,16
87.04402,27
91.03922,73
97.0284,182
99.04405,44
103.03899,13
104.89903,12
109.02834,62
127.03899,346
128.04279,13
145.04951,826
146.05295,36
163.06001,212
289.09116,16
325.11172,49
379.99261,11
382.74557,12

Name: CATECHIN
Precursor_mz: 291.0863142
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 25
95.04916,18
119.04935,21
123.04402,505
127.03917,9
137.05988,7
139.03899,1000
143.04948,7
147.04405,167
151.03911,23
153.05453,9
161.0596,46
163.03908,17
165.05467,171
169.04968,21
177.05426,6
179.07011,35
181.04951,16
189.05475,16
203.06845,5
205.08505,7
207.06517,116
231.06601,5
249.07567,16
273.07529,16
291.08591,73

Name: RAFFINOSE
Precursor_mz: 505.1763109
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 26
57.03365,16
58.45407,9
61.02856,168
69.03347,62
73.02842,93
79.32938,10
85.02848,1000
87.04405,20
91.03246,13
91.03904,539
97.02845,328
99.04391,42
103.03885,35
109.02829,61
115.0387,38
127.03906,545
145.04965,818
146.05257,16
163.06018,776
170.59488,12
188.20476,12
197.46227,10
222.8587,12
303.46609,10
325.11227,41
383.97528,12

Name: GLUTATHIONE
Precursor_mz: 308.0910823
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula: C10H17N3O6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 positive method
Num Peaks: 24
58.99517,71
64.45598,52
71.45002,47
76.02154,1000
76.03958,46
81.08634,45
84.0444,238
116.01645,113
130.04976,159
142.03217,72
144.01163,166
146.97307,54
157.48834,53
162.022,630
170.02773,87
172.01476,50
179.04822,628
200.9799,48
215.04936,69
233.06,164
239.85773,52
245.05869,83
250.85583,54
308.09128,174

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-UHFFFAOYSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
74.02478,1000
86.06118,53
130.05093,127

Name: ASPARTIC ACID
Precursor_mz: 132.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
59.01379,7
65.14594,6
68.42875,6
69.03474,18
70.03808,36
71.01389,71
72.00931,8
79.76175,6
87.04521,272
88.04057,544
88.04858,1000
114.01956,40
114.02796,32
115.00362,179
115.01292,10
132.03001,177
132.03889,92

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVTAAEKCZFNVCJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
61.89385,6
66.60655,7
68.94427,6
71.01405,32
72.03493,6
87.00886,31
89.02448,1000

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
57.03431,20
67.01897,11
85.02954,163
87.00877,240
111.00873,1000
129.01927,46
173.00905,14
191.01984,102

Name: 3-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZQHYXNSQOIDNTL-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)O)C(=O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
57.03439,87
83.05035,16
85.02957,344
87.00883,34
101.02444,229
101.06105,12
103.04014,193
103.06512,11
109.81077,5
129.01942,1000
147.03012,144

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
69.45689,8
81.03461,97
83.05027,1000
87.0891,6
91.50017,6
101.06083,916
127.03986,26
145.05057,278

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
55.01874,6
73.02948,1000
99.00153,6
99.00882,107
117.01931,231

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
57.03434,503
59.01361,102
84.28046,5
95.83154,5
99.04517,1000
101.0244,244
117.0559,6
161.04553,238

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
111.01997,1000
155.01031,13

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.04554,8
73.98855,6
74.02479,1000
98.06114,14
114.09237,91
158.08232,176

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.04554,8
73.98855,6
74.02479,1000
98.06114,14
114.09237,91
158.08232,176

Name: HEXANOYLGLYCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
SMILES: CCCCCC(=O)NCC(=O)O
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
74.02477,1000
128.10797,52
172.09801,134

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
57.03441,17
83.05025,66
109.06625,12
111.08154,1000
129.09206,41
173.08194,410

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
56.01404,9
62.16599,6
64.31771,5
77.03963,37
102.03503,17
114.59201,8
132.04568,14
134.06114,1000
160.04053,8
178.05096,674

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
56.01404,9
62.16599,6
64.31771,5
77.03963,37
102.03503,17
114.59201,8
132.04568,14
134.06114,1000
160.04053,8
178.05096,674

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
57.03435,30
111.08157,28
137.09727,7
139.11284,1000
157.12343,10
183.10263,157
201.11339,610

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
57.03435,30
111.08157,28
137.09727,7
139.11284,1000
157.12343,10
183.10263,157
201.11339,610

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
80.25026,6
82.03002,6
84.04539,8
94.13025,6
96.29722,5
102.05608,1000
102.32626,7
127.69545,5
128.03534,673
128.76291,5
134.57155,7
146.0247,22
146.04587,270

Name: PROLINE
Precursor_mz: 114.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
66.0349,22
86.02477,10
112.04056,6
114.05604,1000

Name: ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
84.08186,11
130.08731,1000

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
68.00166,16
110.03613,7
112.05166,1000

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
56.18217,24
57.52899,28
74.02492,117
82.03005,90
83.71407,33
84.04564,225
90.4467,27
91.65778,34
98.0253,44
99.05747,37
101.07204,127
109.04073,395
125.03575,105
127.05129,1000
128.03534,445
145.06177,782

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
50.94423,58
51.58559,62
54.17165,55
60.44504,70
65.91185,74
77.84165,72
79.06654,61
88.89666,64
94.93094,79
95.90115,69
100.04045,197
102.03502,1000
109.13852,66
142.4906,74
146.09801,88
148.04124,821

Name: CARNITINE
Precursor_mz: 160.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
56.00767,39
58.79138,50
60.99296,1000
69.94868,50
70.02979,416
74.4866,42
137.46259,47
140.8562,49

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.00915,179
91.05555,19
103.05533,116
119.05054,5
147.0452,1000
164.07182,496

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.00915,179
91.05555,19
103.05533,116
119.05054,5
147.0452,1000
164.07182,496

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
130.01721,23
131.08257,1000
174.08806,11

Name: HOMOCITRULLINE
Precursor_mz: 188.1040654
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
93.04574,26
127.08776,36
128.07178,12
145.09828,1000
171.07762,23
188.02649,6
188.04424,29
188.10367,28

Name: PROPIONYLCARNITINE
Precursor_mz: 216.1241321
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
50.60492,57
55.0186,49
55.13746,52
57.03447,67
59.01362,85
59.98522,69
60.81348,50
64.117,50
68.96568,54
70.4454,54
72.54645,49
73.02949,1000
74.89406,53
75.16679,49
101.0246,72
148.11353,60
201.10031,214
204.20033,53
208.48555,55
214.31801,54
216.0751,327

Name: PROPIONYLCARNITINE
Precursor_mz: 216.1241321
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFAHZIUFPNSHSL-UHFFFAOYSA-N
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C10H19NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
50.30397,10
51.7878,8
57.03439,42
58.00587,62
59.01365,67
59.98511,37
66.62519,8
73.02952,1000
83.01392,48
97.01296,10
101.0247,21
102.03204,10
114.09232,15
134.08321,9
139.47166,9
141.07968,17
201.10072,172
216.0769,57
216.12399,26

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
68.05054,13
74.00691,22
97.0409,6
111.04559,6
120.08157,13
122.0975,57
139.05859,14
156.08537,44
165.10344,46
166.08731,246
175.40797,6
188.93915,12
191.08269,6
197.09367,9
199.09105,63
200.07523,263
206.28229,5
209.0938,39
228.93022,5
243.08101,1000

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
68.05054,13
74.00691,22
97.0409,6
111.04559,6
120.08157,13
122.0975,57
139.05859,14
156.08537,44
165.10344,46
166.08731,246
175.40797,6
188.93915,12
191.08269,6
197.09367,9
199.09105,63
200.07523,263
206.28229,5
209.0938,39
228.93022,5
243.08101,1000

Name: OCTANOYLCARNITINE
Precursor_mz: 286.2023824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-N
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C15H29NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
57.03437,20
58.00578,40
59.0137,30
59.98513,10
73.02927,38
83.01385,26
101.02444,16
102.0323,9
118.72343,7
125.09728,44
143.10773,1000
146.08298,8
184.17027,30
211.15819,9
271.17966,62
285.36429,7
286.20154,10

Name: DECANOYLCARNITINE
Precursor_mz: 314.2336825
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LZOSYCMHQXPBFU-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C17H33NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
52.26352,5
57.03431,29
58.00583,53
59.01361,34
59.98514,10
73.02948,51
77.25844,5
83.01382,29
93.69595,5
101.02437,21
101.14719,5
102.03232,8
141.09471,5
146.08247,21
146.12389,5
153.12833,61
171.13911,1000
209.15633,5
211.1709,8
212.20215,36
224.16441,7
239.18875,10
258.74112,6
298.14529,6
299.21069,69
314.23196,8

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95908,314
93.0347,8
96.96964,1000
98.02454,6
141.00182,35
156.01248,10
184.0074,114

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
55.78564,6
56.78149,7
72.16666,6
73.43453,7
74.88284,6
79.05545,8
81.03467,19
81.9712,6
85.37554,6
93.03463,34
94.08426,7
96.70967,8
105.03466,16
106.0425,38
107.05022,1000
108.02202,14
121.02943,20
123.04517,84
151.04002,391

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
82.0299,27
84.04544,11
128.03534,1000

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
55.01868,16
73.02953,1000
117.01942,32

Name: ALLO-ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
81.9694,6
84.08173,15
108.13941,5
114.6791,5
128.77277,6
130.08731,1000

Name: METHYLSUCCINIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
69.03469,14
87.04518,1000
113.02445,70
131.03497,235

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
64.97021,11
79.95741,417
80.9651,11
94.98083,6
106.98092,28
124.00734,1000

Name: ALPHA-KETOGLUTARIC ACID
Precursor_mz: 145.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)C(=O)O
Formula: C5H6O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
52.05529,20
53.47616,19
53.82874,27
57.03437,171
73.0294,118
73.0619,23
75.8483,23
81.39493,24
90.08589,24
101.02444,1000
125.09591,27
126.4899,24
137.46939,24
145.01413,135

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
53.03973,5
56.28709,6
79.05541,11
81.03478,20
93.03455,30
95.01443,8
105.03474,18
106.04227,38
107.05028,1000
108.02193,10
109.02949,7
121.02985,34
123.04539,48
151.0401,347

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
111.01998,1000
155.00987,14

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
58.02961,201
59.01363,198
70.02965,30
71.01384,63
72.00905,7
75.00076,5
86.57171,5
88.04041,1000
96.99307,39
112.04037,77
114.0196,265
115.00363,144
115.01293,7
130.05089,237
132.03011,17
156.03018,81
174.04074,265

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
72.99313,123
93.03446,9
107.05019,14
119.05021,404
134.03734,13
135.04518,527
163.04016,1000
181.05077,613

Name: ACETYL-CARNITINE
Precursor_mz: 202.108482
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
54.69323,11
55.04304,10
55.12865,10
57.03437,125
58.00579,140
59.01365,1000
59.98516,71
61.02129,10
63.26424,11
64.14989,11
71.01441,12
73.02946,151
74.25387,11
83.01394,87
85.02954,75
89.09618,12
101.02436,64
102.03243,31
116.07172,474
127.06401,44
129.01933,33
130.05095,34
130.08698,30
146.08286,41
158.11873,123
168.0126,11
187.08502,395
202.10814,141

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
58.38271,30
66.32491,34
72.00916,148
74.0247,292
116.05061,1000
123.19767,41
142.06624,328
159.09254,457
176.15654,34
184.60472,34
186.05533,83
203.08272,906

Name: PENTANEDECANOIC ACID
Precursor_mz: 241.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQEPLUUGTLDZJY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(=O)O
Formula: C15H30O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
241.21745,1000

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
59.01361,937
71.01382,1000
75.43104,105
76.22651,104
78.3031,103
86.006,136
89.0245,407
96.26485,113
101.0247,115
122.93829,108
125.29728,116
138.14693,122

Name: ALLOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
50.38113,238
59.0137,1000
71.01392,793
78.8745,242
80.49155,239
89.02419,320
104.92909,293
107.43694,252
121.49481,257

Name: MELIBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
59.01366,646
60.65491,16
71.0095,31
71.01389,609
71.0181,41
72.37408,19
73.02945,117
77.05434,19
80.71198,18
83.01408,39
85.02957,109
87.00881,38
89.02448,869
95.01424,48
101.02441,1000
110.27466,25
113.02444,385
119.03524,82
125.0246,28
131.03529,67
143.03505,122
149.04478,22
161.04562,143
179.05615,212
221.06685,659
241.19914,20
278.1955,21

Name: XYLITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
55.01865,21
55.7217,8
57.03444,15
59.01363,883
69.03457,24
71.01384,853
72.99309,15
73.02505,18
73.02946,195
83.01385,39
85.02956,116
87.00853,21
89.02445,598
91.03999,33
97.02934,28
101.02439,559
103.04044,10
113.02446,70
119.03458,30
131.03502,53
133.0502,13
149.04526,10
151.06108,1000

Name: MYO-INOSITOL
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CDAISMWEOUEBRE-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 39
57.03426,17
59.01364,73
60.07845,5
60.88889,5
64.28669,6
69.03448,35
71.01387,110
73.02961,77
75.00868,16
79.01892,8
81.03463,11
83.01401,42
84.07141,6
85.0295,155
85.03495,10
87.00877,720
89.02431,32
94.26273,5
95.01372,21
97.02956,74
99.00883,175
101.02438,83
105.01904,13
107.01375,8
111.0089,8
113.02467,37
117.01933,186
123.00883,10
125.02431,114
129.01868,30
131.03499,10
141.01927,108
146.4525,6
150.88022,5
158.23001,6
159.02988,62
161.04553,816
177.0407,29
179.05614,1000

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
50.72402,45
55.06411,47
59.01363,1000
62.05695,38
65.4743,53
71.01387,490
89.02437,307
101.02464,368
113.02408,68
119.03502,98
134.00914,54

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
53.18306,9
53.18629,11
57.93629,10
58.00586,10
59.01365,1000
70.82468,10
71.01387,774
73.02955,43
75.48037,11
79.59671,10
83.01402,25
85.0295,94
87.00882,68
89.0245,966
95.01399,58
97.0296,11
101.02444,615
113.02441,456
113.03337,23
119.03497,346
125.02383,17
131.03502,75
143.03484,139
148.09706,10
149.04549,29
161.04568,78
178.83115,11
179.05618,217
194.80095,13
235.47321,10
271.01254,11
341.10892,304

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
59.01366,1000
71.01389,726
78.71816,235
89.0245,305
95.82648,233
170.94234,262

Name: ALPHA-GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.64742,59
57.54065,67
58.69346,68
59.01363,1000
71.01395,782
85.02976,111
89.02454,319
101.02419,194
102.05489,79
113.02434,96
113.66594,109
121.05468,66
168.30881,91

Name: PALATINOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PVXPPJIGRGXGCY-TZLCEDOOSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
55.40887,13
56.11312,13
56.24007,11
59.01368,580
61.11393,15
70.40555,15
71.01388,475
71.01816,32
73.02952,98
74.20798,13
80.34511,15
83.01404,33
85.02981,80
87.00879,46
89.02447,669
95.01403,36
101.02444,1000
103.33517,15
113.02451,290
113.96399,13
116.86775,14
119.03503,247
125.02416,15
131.03532,59
140.69505,16
141.91487,14
143.03523,117
146.80109,14
149.04562,18
161.04564,89
162.95361,15
179.05595,184
221.06689,458

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
59.01367,503
71.01382,640
73.02949,971
81.03445,75
83.01378,173
85.02943,61
87.00875,38
89.02452,413
95.01337,61
97.02947,678
101.02435,1000
113.0245,317
115.03972,131
119.03547,172
125.02401,67
143.03473,102
144.41786,36
161.04552,383
179.05594,93
182.77449,33
211.02252,35
221.06619,105
261.18741,38

Name: TAGATOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LKDRXBCSQODPBY-OEXCPVAWSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
57.43236,182
59.01364,962
63.48273,154
66.63037,151
71.01389,1000
89.02454,477
127.83102,190
163.00183,158

Name: GULONIC ACID GAMMA-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SXZYCXMUPBBULW-SKNVOMKLSA-N
SMILES: C(C(C1C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 33
55.55558,12
57.03436,337
58.30738,11
59.01364,1000
68.69665,13
68.99812,24
69.03473,41
71.01385,767
72.99297,67
73.02978,19
75.00417,17
75.00878,274
83.01393,93
85.0295,320
87.00877,94
89.02447,635
97.02962,28
99.00881,447
99.01594,27
100.76454,12
101.02431,50
111.00877,333
111.01743,17
113.02448,94
113.17551,12
117.01941,45
129.01936,772
131.03494,44
141.01938,204
146.78627,11
149.04483,16
159.02975,71
177.04045,693

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
51.67492,285
52.15348,269
59.01375,1000
64.42801,290
67.78254,275
70.93547,279
71.01396,457
74.37533,322
115.4291,272

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
51.67492,285
52.15348,269
59.01375,1000
64.42801,290
67.78254,275
70.93547,279
71.01396,457
74.37533,322
115.4291,272

Name: PSICOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LKDRXBCSQODPBY-JDJSBBGDSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
57.30719,50
57.97503,55
59.01364,1000
59.12828,53
60.80025,45
68.70109,56
71.01387,966
83.80771,58
85.02935,101
89.02456,439
95.01379,70
101.02454,72
113.02426,73
115.63706,57

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
55.01869,24
57.03426,18
59.0137,700
71.0139,1000
73.02953,130
77.61907,10
83.01398,78
85.02963,135
87.00883,20
89.02451,580
90.23911,8
101.02448,862
104.90672,9
113.02456,63
119.03528,40
131.03519,57
133.05093,45
151.06128,549

Name: LYXOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SRBFZHDQGSBBOR-AGQMPKSLSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
52.57561,130
53.38607,138
57.1678,167
58.62621,193
59.01364,1000
60.13918,138
61.32367,130
71.01385,281
73.60099,138
76.97011,195
89.02451,324
106.25109,155
107.73159,169
110.89613,140
113.71772,165
120.99648,185

Name: N-ACETYL-MANNOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-ZTVVOAFPSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
51.43958,56
52.96766,57
59.01367,1000
59.01661,87
71.01408,297
83.01435,90
84.24007,71
89.02464,223
100.04034,706
101.02419,497
119.03513,217
140.88503,69
142.79027,75
181.76668,78

Name: CITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
57.03436,21
67.01895,10
85.02956,158
87.00879,241
111.00875,1000
129.01935,49
130.99864,5
154.99843,6
173.00929,14
191.01982,107

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
85.02953,1000
111.00873,101
129.01938,152
173.00932,11

Name: THREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
51.95951,5
72.00913,399
74.02477,1000
108.92339,6
117.92812,9
118.05096,252
118.06058,12

Name: PURINE
Precursor_mz: 119.0363201
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES: C1=C2C(=NC=N1)N=CN2
Formula: C5H4N4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
65.01437,6
92.02544,18
119.03625,1000

Name: GLUTAMINE
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
51.84667,8
58.0296,32
63.02371,9
65.13371,10
67.03023,20
72.00916,24
74.02488,94
76.60378,11
78.98295,9
82.02974,67
84.04551,246
86.0247,23
97.04084,26
98.0246,36
99.05636,22
100.0295,10
101.07214,101
106.25493,10
107.02499,34
109.04074,389
125.03559,101
127.05132,1000
128.03532,416
145.0619,681

Name: URIC ACID
Precursor_mz: 167.021064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
Formula: C5H4N4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
69.00951,21
96.02041,102
97.00446,15
98.0358,6
122.96753,6
123.03147,7
124.01526,385
142.02603,6
150.01758,5
167.02109,1000

Name: N-ACETYLNEURAMINATE
Precursor_mz: 308.0987052
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Formula: C11H19NO9
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
59.01363,21
71.0503,6
87.00879,1000
89.02443,9
98.0612,114
100.04047,17
101.02448,28
119.03505,30
126.05576,12
170.04594,163
308.10007,20

Name: GLUCURONOLACTONE
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UYUXSRADSPPKRZ-SKNVOMKLSA-N
SMILES: C(=O)C(C1C(C(C(=O)O1)O)O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
55.01866,14
57.03433,79
59.01366,64
71.01394,13
83.01382,12
84.02158,14
85.02953,1000
95.01389,251
103.00375,12
113.02441,830
175.02411,10

Name: BETAINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
52.96854,20
53.0211,17
58.00574,301
59.98513,209
60.99311,27
65.59182,21
71.01368,31
73.02943,114
76.98512,23
86.02478,60
88.0403,27
91.73708,23
116.07172,1000

Name: THREITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
51.32891,7
53.76842,9
55.01877,18
57.03427,12
58.00589,9
59.01365,890
63.82341,8
71.01389,1000
73.02933,49
83.01393,28
87.00893,23
89.02451,292
93.03457,10
101.02441,244
118.23901,8
119.03563,10
121.02959,145
121.05057,189

Name: (2-AMINOETHYL)PHOSPHONATE
Precursor_mz: 124.0169038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: C(CP(=O)(O)O)N
Formula: C2H8NO3P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.9591,824
94.9905,58
106.00643,19
106.99037,89
124.01687,1000

Name: 3-SULFINO-ALANINE
Precursor_mz: 152.0023027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
88.04044,1000
152.0023,39

Name: ALLANTOIN
Precursor_mz: 157.0367141
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Formula: C4H6N4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
59.02497,27
70.02791,12
71.0252,62
78.97355,18
79.98161,19
90.97186,21
92.0506,67
92.05663,11
93.04775,29
93.05388,413
97.00441,1000
114.03091,735
116.40282,11
140.01057,31
156.89555,26
157.01585,829
157.03645,64

Name: GLUCOSAMINE
Precursor_mz: 178.0720965
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
58.00596,11
60.99298,1000
72.75835,10
81.64566,11
95.82584,13
97.00424,34
116.07157,81
116.40439,9
122.10152,12

Name: TRYPTOPHAN
Precursor_mz: 203.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
72.00913,157
74.02478,339
116.05058,1000
128.05032,5
129.05841,15
130.06604,29
132.08163,7
142.06624,294
157.07703,12
159.09279,429
172.03952,6
185.07236,6
186.05608,59
192.11272,6
203.08278,971

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 218.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
72.04584,8
73.0295,220
82.02979,27
98.02476,102
99.00895,46
100.04048,60
117.01934,994
118.05096,1000
156.06671,20
169.7612,5
200.05635,46

Name: GALACTITOL
Precursor_mz: 181.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBPFZTCFMRRESA-GUCUJZIJSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
55.01871,19
57.03447,15
58.84341,6
59.01365,257
59.01703,13
69.03445,7
71.01386,341
73.02947,108
73.32248,6
81.36506,5
83.01379,57
85.0295,89
89.02445,254
91.04013,8
95.01382,9
97.02943,17
101.0244,1000
113.02448,58
115.04008,12
119.03468,72
127.03918,6
131.03487,57
143.03532,9
145.05019,8
149.04555,17
155.70305,6
161.04565,20
163.06131,196
181.07178,790

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
82.02985,29
84.04546,15
128.03529,1000

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95905,1000
96.96967,63
133.01578,19
150.04199,75
176.99564,15
195.00632,31
346.05591,152

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 35
55.01856,8
55.81731,8
57.0345,42
57.71366,9
59.01365,727
60.8567,7
67.01865,11
69.03448,23
71.01389,325
72.99313,690
73.02949,362
73.0341,17
75.00858,18
83.01391,61
85.02956,623
89.01902,13
89.02451,169
95.01389,142
99.00874,41
101.02441,277
103.00368,197
103.03973,15
112.73495,8
113.02445,1000
115.00365,10
129.01932,11
131.03497,141
133.01421,55
136.93275,9
151.1176,9
157.01437,40
163.02455,28
175.02454,19
186.20041,8
193.03532,147

Name: PYRIDINE-2,3-DICARBOXYLIC ACID
Precursor_mz: 166.0145816
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Formula: C7H5NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.03493,231
94.02975,68
110.70962,6
122.02473,1000
166.01454,56

Name: PARAXANTHINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
58.02959,5
96.05684,23
122.03596,550
164.03398,214
166.02509,7
179.05746,1000

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
92.05054,10
94.02988,5
108.04554,211
110.06082,5
120.04539,21
123.03244,6
138.05605,1000
182.04596,273

Name: ADENOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
52.69845,9
53.50471,9
53.63882,11
78.95906,1000
96.96972,25
101.89781,10
128.69476,15
134.04724,715
149.07922,11
158.92535,709
174.9807,17
192.99028,14
203.41327,10
250.51433,13
272.95624,36
282.35098,11
295.35117,12
296.46262,13
306.13547,13
328.04614,117
346.05447,12
408.01077,33
412.73267,14
426.02277,132

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
82.02994,30
84.04563,8
128.03535,1000

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 346.0558084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
78.95909,1000
96.96963,322
134.04729,105
138.98077,16
150.98021,39
192.991,16
211.00119,33
346.05588,333

Name: 4-ACETAMIDOBUTANOIC ACID
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UZTFMUBKZQVKLK-UHFFFAOYSA-N
SMILES: CC(=O)NCCCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
54.03468,15
58.02965,204
84.04548,40
85.02934,8
92.62714,7
98.0609,30
100.07686,507
102.05609,1000
126.05608,147
126.60316,5
134.38449,5
144.06668,279

Name: LYSINE
Precursor_mz: 145.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
52.20281,9
58.36542,12
79.78394,10
82.94894,9
117.35656,10
145.09828,1000

Name: GLUCONIC ACID
Precursor_mz: 195.0510267
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)O
Formula: C6H12O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
55.01907,6
57.03439,65
59.01365,98
71.01389,93
72.28723,5
72.9931,19
75.00875,759
85.02953,88
85.93005,5
87.00877,189
87.01485,11
89.02465,36
95.76625,6
97.02991,6
99.00879,352
101.02431,26
111.00863,16
113.02414,5
129.01935,1000
139.57814,6
141.0197,11
159.02992,50
177.04047,62
195.05101,963

Name: KYNURENINE
Precursor_mz: 207.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
72.00912,116
92.05079,11
116.05063,17
118.06623,127
118.07572,8
126.51242,5
128.05057,384
131.03773,151
134.06142,10
144.04546,1000
146.0611,845
172.04044,146
190.05104,666
207.07782,6

Name: DEOXYURIDINE
Precursor_mz: 227.0673455
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
Formula: C9H12N2O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
55.4256,9
66.03486,118
67.09052,9
74.35693,10
92.05061,14
94.02987,519
108.04555,20
111.00904,26
111.01996,151
112.04044,41
125.65521,10
127.58555,10
136.04039,218
137.03557,24
184.06149,1000
227.06757,281

Name: 1-METHYLADENOSINE
Precursor_mz: 280.105128
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GFYLSDSUCHVORB-IOSLPCCCSA-N
SMILES: CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O
Formula: C11H15N5O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
133.03946,13
148.06288,1000

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
78.95907,296
96.9696,1000
184.0024,20

Name: PICOLINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES: C1=CC=NC(=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
51.574,44
56.82876,52
57.61245,46
62.36867,49
64.28452,42
76.14021,47
78.03493,279
90.60378,45
94.02979,321
109.89767,51
122.0247,1000
122.03396,99

Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(CC(=O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
57.03434,476
59.01364,108
99.04518,1000
101.02438,239
161.04556,236

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 100.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
54.03475,14
56.99569,9
82.02996,7
99.9257,6
100.00405,18
100.04044,1000

Name: NORVALINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SNDPXSYFESPGGJ-BYPYZUCNSA-N
SMILES: CCCC(C(=O)O)N
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
70.06598,6
99.04518,6
116.07164,1000

Name: PHOSPHONOACETIC ACID
Precursor_mz: 138.9801839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
SMILES: C(C(=O)O)P(=O)(O)O
Formula: C2H5O5P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
76.97987,60
78.95908,1000
81.04593,6
94.99041,939
104.85319,5
105.92753,5
120.96964,45
122.12424,5
138.98019,273

Name: ARGININE
Precursor_mz: 173.1043997
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
114.05591,12
131.08255,1000
154.94791,7
156.07785,37
173.10435,66

Name: CYSTATHIONINE
Precursor_mz: 221.0601519
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
86.02473,48
111.78619,6
118.55263,6
120.01241,865
134.02811,1000
173.70996,6
221.06018,401

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 487.1000549
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
55.67404,24
58.0425,24
61.67252,22
65.70053,22
69.24931,31
77.61683,26
78.95905,1000
79.07104,23
96.96966,341
102.39318,25
110.03597,430
110.98512,83
122.98524,377
150.97971,50
158.92511,85
172.94049,87
174.97908,34
184.94086,91
192.99084,86
222.23218,25
243.01576,25
304.03391,887
336.0607,115
383.99768,42
416.02295,32
428.02667,619

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
57.03438,10
66.03484,23
68.05065,44
71.01387,44
73.02946,32
82.02983,31
84.04552,84
86.02501,19
99.00887,8
112.04034,44
128.03534,572
130.05093,1000

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
54.5661,8
58.92533,6
64.8249,7
66.62259,7
67.03821,9
69.05396,22
71.01387,8
72.01728,16
73.02969,7
73.24686,7
83.03323,10
83.06159,25
85.04886,27
85.0773,13
87.02857,9
87.04532,11
91.02003,8
113.04388,20
113.07187,13
129.03888,267
130.1384,6
131.05463,499
131.08255,1000

Name: GALACTARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DSLZVSRJTYRBFB-DUHBMQHGSA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
57.03435,88
57.03742,6
59.01365,79
71.01387,86
75.00887,10
84.02182,10
85.02956,1000
87.00888,13
89.02444,58
103.00368,12
115.00389,7
129.01924,35
133.01425,87
147.02951,22
191.01987,153
209.0304,275

Name: N-METHYL-GLUTAMATE
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
85.02921,6
98.06132,20
114.05607,13
116.07169,593
142.0509,1000
160.06148,189

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
71.01385,309
80.9652,566
86.02478,158
122.97579,6
150.97067,476
167.99724,1000

Name: HOMOCYSTINE
Precursor_mz: 267.047873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
51.92211,7
57.89899,9
59.99398,7
64.76231,7
69.69937,8
70.99612,137
71.00024,14
72.00914,957
86.99105,15
88.02269,355
98.38168,8
98.65961,7
114.98595,574
132.01245,1000
134.02817,558
159.8819,8
165.99982,21
240.73038,8
267.04813,94

Name: XANTHOSINE
Precursor_mz: 283.0684081
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
108.02036,21
151.02614,1000
283.06848,185

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 361.1629772
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
51.7957,6
58.02964,43
67.03014,65
82.02982,25
93.04554,7
108.04818,14
108.05674,289
109.04094,14
113.07219,42
123.05569,8
124.04056,34
127.05128,51
132.0567,356
135.0563,32
144.05675,6
153.06635,6
158.32172,6
160.08824,21
167.0462,279
179.04558,43
185.08276,12
186.06667,13
189.1149,25
192.07779,9
201.07935,10
203.09399,1000
204.07811,17
215.09279,9
219.08841,20
233.10504,20
247.08379,198
263.11511,139
264.09958,6
302.69299,7
318.16089,8
343.15356,41
361.16388,80

Name: 3-METHYLCROTONYL-COA
Precursor_mz: 848.1497978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BXIPALATIYNHJN-TVCSPYKZSA-N
SMILES: CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
Formula: C26H42N7O17P3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
62.17416,13
68.93091,13
78.95912,1000
89.00247,16
91.36403,13
96.96987,56
98.1871,14
117.10174,14
134.04732,305
134.05823,22
158.92546,486
174.98036,42
252.54668,14
272.95679,96
302.68973,24
328.04535,41
339.07782,34
408.01224,89
413.79941,29
426.02286,24
568.54034,14

Name: 2'-DEOXYGUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
78.95901,157
84.90309,7
96.96976,8
125.29757,7
138.0145,6
144.53937,8
158.92535,1000
176.93582,68
230.00768,11
238.60204,7
238.89265,39
256.96176,15
272.84604,6
278.7601,8
394.99298,7
408.01068,70
426.02493,16
505.9892,22

Name: PIPECOLIC ACID
Precursor_mz: 128.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
82.06612,5
128.0717,1000

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 173.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
58.02959,264
70.02979,132
71.02507,6
84.04539,28
87.05643,36
95.02497,6
96.00912,247
111.05638,58
112.04053,16
113.03564,93
114.01958,229
129.06683,15
131.04613,132
155.0462,1000
173.05669,134

Name: 6-PHOSPHOGLUCONIC ACID
Precursor_mz: 275.0173572
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BIRSGZKFKXLSJQ-SQOUGZDYSA-N
SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O
Formula: C6H13O10P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
57.03429,6
71.01389,23
75.00868,10
78.95907,403
85.02945,17
96.96962,1000
99.00889,47
129.0193,75
159.02936,9
177.04036,85
195.0517,15
199.00122,7
238.99548,11
257.00702,69
275.01755,283

Name: GUANOSINE 5'-TRIPHOSPHATE
Precursor_mz: 521.9833841
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H16N5O14P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
53.0432,7
54.27372,8
64.15244,7
69.65702,8
71.73358,7
78.95904,197
85.30258,7
95.89801,8
150.04198,32
158.92534,1000
174.97978,29
176.93596,135
238.89192,46
272.95773,43
300.09543,9
344.03745,12
424.00751,71

Name: THYMIDINE-5'-DIPHOSPHO-ALPHA-GLUCOSE
Precursor_mz: 563.06848
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YSYKRGRSMLTJNL-URARBOGNSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C16H26N2O16P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
78.95906,1000
96.96964,183
120.96986,28
125.03555,165
158.92538,106
161.25194,9
176.93626,30
176.99571,130
177.01196,12
195.00644,365
241.01202,472
256.9617,71
292.1156,8
302.73392,8
320.97888,27
321.04935,533
383.0065,23
412.25089,15
563.06122,8

Name: ERYTHRITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UNXHWFMMPAWVPI-ZXZARUISSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
55.01871,16
58.00578,9
59.01364,387
67.07218,6
71.01386,1000
71.11678,6
71.69843,6
72.99303,7
73.0294,15
83.01398,32
87.00856,22
89.02448,215
93.03471,7
100.29861,7
101.02439,169
121.02964,70
121.05069,66

Name: N-ACETYLGLYCINE
Precursor_mz: 116.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(=O)NCC(=O)O
Formula: C4H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
56.01373,6
72.04549,102
74.02475,1000
116.03527,98

Name: N-ACETYL-ASPARTIC ACID
Precursor_mz: 174.0407964
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)O)C(=O)O
Formula: C6H9NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
58.02961,174
59.01362,194
70.02985,36
71.01383,58
72.00927,10
88.04041,1000
96.99314,39
112.04037,92
114.01962,313
115.00358,176
130.05089,275
132.03018,17
156.03017,83
174.04076,298

Name: GLUCOSAMINIC ACID
Precursor_mz: 194.0670111
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
59.01366,218
68.01419,20
70.02982,58
71.01382,55
72.00903,11
74.02477,1000
78.03513,7
82.02996,13
83.0139,6
84.04542,22
86.0248,253
88.04064,6
89.02449,32
96.04542,15
98.02475,237
101.02448,55
107.43493,5
110.02452,10
112.04015,11
128.03531,151
140.03569,14
158.04576,73
176.05637,22
194.06702,388

Name: INOSINE 5'-DIPHOSPHATE
Precursor_mz: 427.0061545
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JPXZQMKKFWMMGK-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H14N4O11P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 23
59.24561,19
65.19177,20
70.44749,16
70.57453,16
78.95906,846
80.76099,16
92.02545,20
96.96964,51
135.03122,1000
137.90353,22
148.70959,20
158.92532,980
192.99123,17
243.63095,18
272.95779,63
282.75079,23
329.02945,195
352.41031,19
395.21957,20
408.99487,36
412.62579,25
415.00186,20
427.00522,213

Name: URIDINE 5'-TRIPHOSPHATE
Precursor_mz: 482.9612517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N2O15P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
65.07378,27
67.41568,22
77.37157,26
78.95908,118
111.02068,30
122.92046,29
126.85854,24
158.92538,1000
176.93596,98
221.01736,26
238.88823,26
272.95715,60
317.82211,26
384.98599,60
454.96094,25

Name: NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE
Precursor_mz: 664.0936864
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DGVSIBCCYUVRNA-NNYOXOHSSA-O
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N
Formula: C21H27N6O15P2+
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
56.26605,84
63.34434,74
75.05415,83
78.95911,1000
88.06644,78
88.70586,81
96.96955,151
135.03094,221
158.92551,625
174.97914,112
193.01164,87
272.95486,153
312.25397,87
329.0289,158
330.03067,151
387.965,96
413.11765,146

Name: ALPHA-GALACTOSE 1-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.95908,1000
96.96962,484
138.98024,99
241.01189,116
259.02252,489

Name: DEOXYCARNITINE
Precursor_mz: 144.1030027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
51.48764,14
53.84708,12
55.83072,13
60.43039,14
61.70222,13
62.74419,13
96.61868,14
99.92572,134
101.09863,15
101.23327,13
105.36263,14
121.68789,14
144.10301,1000

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
107.03633,7
134.04723,1000
328.04559,19

Name: 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CIKGWCTVFSRMJU-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
78.95908,1000
87.00132,13
87.32143,12
93.58582,11
96.96947,54
101.66436,11
150.04198,29
158.92534,905
176.93556,41
176.99544,23
200.40749,13
230.00862,23
256.96188,40
274.97256,45
328.04446,16
408.01047,51
426.02319,185

Name: 2'-DEOXYURIDINE 5'-TRIPHOSPHATE
Precursor_mz: 466.9663371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N2O14P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
51.91897,5
78.95903,113
81.47173,5
96.96945,7
107.43198,5
110.47626,6
110.80681,6
158.92535,1000
176.93605,69
176.99571,8
238.89169,43
254.03494,5
256.96225,63
274.97345,11
368.98959,68
387.0014,19
413.36111,7
436.3512,6
466.96509,51

Name: MANNOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.95908,412
96.96963,1000
101.02421,7
138.98019,80
150.98003,6
168.99081,17
199.00134,36
241.01207,69
259.02249,124

Name: URIDINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
52.54085,7
58.69024,7
76.82866,8
78.95906,1000
96.9696,493
111.02,60
116.67163,7
138.98036,44
150.97981,50
158.92522,126
174.98029,13
176.93547,26
192.99127,23
211.00124,116
241.01205,197
272.95682,46
280.02332,45
305.01843,17
318.38867,8
320.97903,25
323.02853,681
368.59592,9
384.9852,31
412.77554,9
565.0484,14

Name: GLYCERIC ACID
Precursor_mz: 105.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)O
Formula: C3H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
56.99789,28
59.01366,158
72.99313,316
75.00876,261
103.00387,9
105.01932,1000

Name: 5-METHYLCYTOSINE
Precursor_mz: 124.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
81.04585,1000
107.62201,5
124.0516,688

Name: PHOSPHO(ENOL)PYRUVIC ACID
Precursor_mz: 166.9750985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES: C=C(C(=O)O)OP(=O)(O)O
Formula: C3H5O6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
78.95908,1000
166.97491,10

Name: 3-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.9856632
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OSJPPGNTCRNQQC-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)OP(=O)(O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
78.95906,683
87.00872,10
96.96961,1000
166.9753,33
184.98566,122

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 187.1452019
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
72.00915,5
111.04524,9
128.07167,61
157.09743,7
187.14526,1000

Name: METHYL BETA-GALACTOSIDE
Precursor_mz: 193.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
SMILES: COC1C(C(C(C(O1)CO)O)O)O
Formula: C7H14O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
52.04117,8
55.01859,50
57.03437,50
59.01365,444
69.03453,46
71.01385,560
73.02951,206
80.19066,9
83.01384,141
85.02956,302
86.001,116
87.00893,46
89.02441,56
95.01386,73
97.02946,162
99.00864,56
101.02441,826
112.01663,16
113.01579,17
113.02449,279
125.02437,44
127.03998,30
131.03554,10
137.99333,8
143.03497,12
161.04568,66
175.06102,13
192.99097,17
193.07173,1000

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 304.0340104
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
67.03011,30
110.03596,1000
192.99025,8
304.03403,29

Name: FRUCTOSE 6-PHOSPHATE
Precursor_mz: 259.0224426
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GSXOAOHZAIYLCY-HSUXUTPPSA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O
Formula: C6H13O9P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95908,272
96.96964,1000
101.02431,12
138.98019,64
168.99078,27
199.00229,7
259.02225,39

Name: URIDINE 5'-DIPHOSPHOGALACTOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HSCJRCZFDFQWRP-ABVWGUQPSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
57.44555,12
63.34749,11
68.40852,12
78.95911,1000
91.28847,14
96.96968,455
111.02023,90
138.98039,41
150.98016,45
154.49553,13
158.92542,216
174.73172,11
174.9805,31
176.9364,18
192.99071,25
211.00153,104
241.01105,56
272.9574,53
280.02344,35
305.01886,15
320.97891,35
323.02875,599
384.98599,26
402.99515,17
412.36383,13
460.26788,14
495.60074,12
565.04895,20

Name: ETHANOLAMINE PHOSPHATE
Precursor_mz: 140.0118184
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: C(COP(=O)(O)O)N
Formula: C2H8NO4P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
78.95908,1000
140.01189,48

Name: O-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VZXPDPZARILFQX-BYPYZUCNSA-N
SMILES: CC(=O)OCC(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
57.03449,46
59.01378,72
70.02976,120
72.04542,67
73.15682,45
74.02477,1000
74.38601,34
84.04549,286
86.03531,37
86.76582,52
89.57986,52
98.02448,220
104.03558,162
116.03517,228
135.99396,43
146.02486,124
146.04599,180

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 187.1088164
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
58.0296,25
97.07719,6
126.09258,12
143.11906,74
145.09824,1000
187.10886,181

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
72.00919,5
90.03513,8
117.03473,7
118.03005,26
119.05018,36
122.03707,27
133.05345,32
134.03729,22
134.06096,23
135.03299,18
136.04036,395
138.01953,7
145.04129,11
148.04025,17
149.0482,6
150.05634,11
151.02754,35
163.05136,1000
164.03542,61
164.05917,10
180.05444,18
181.06189,292
208.02498,21
225.0519,162

Name: 3'-CMP
Precursor_mz: 322.044575
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Formula: C9H14N3O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
78.95907,1000
96.96963,471
109.04096,7
110.03582,23
136.04039,8
138.98006,52
150.9801,26
181.06163,17
192.99113,8
211.00163,36
279.03818,16
322.04465,330

Name: ADENOSINE 3',5'-DIPHOSPHATE
Precursor_mz: 426.022139
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
Formula: C10H15N5O10P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
61.54707,6
78.95908,501
89.32449,7
91.74017,7
96.96991,22
113.28516,8
134.04721,1000
135.42378,8
158.92538,386
192.99023,10
194.37091,8
207.90475,7
211.00148,9
272.95804,18
304.63791,7
307.90347,7
328.04547,159
408.01184,21
411.63419,11
426.02313,92

Name: ADENOSINE-5'-DIPHOSPHOGLUCOSE
Precursor_mz: 588.074924
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N
Formula: C16H25N5O15P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
78.95908,1000
79.51846,10
80.90544,11
96.96966,259
97.85126,11
120.96915,18
134.04724,68
138.3636,12
150.98009,22
158.92517,99
211.00117,27
241.01222,384
272.95688,27
320.98038,17
346.05585,440
353.98309,10
408.01398,25
431.04971,12

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 604.069877
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
60.41428,18
63.18445,19
78.95905,1000
88.785,20
96.96979,133
98.48029,20
133.01527,29
134.08163,20
146.44357,21
150.04222,217
158.9252,396
176.9359,49
241.01044,39
272.95633,59
320.97736,57
344.03989,72
362.05026,56
378.49921,19
424.00388,62
442.01733,46

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
58.02967,65
70.02985,82
72.04555,48
74.02478,662
98.02476,119
116.03547,147
116.05035,122
130.06606,14
142.06657,30
159.09274,62
183.09323,11
186.05666,15
201.1032,64
203.08273,1000
245.09322,565

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
53.06509,5
53.93606,7
78.0349,1000
90.14519,8
92.95719,6
122.02474,278

Name: ISOLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
130.08736,1000

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
84.0455,194
89.16358,5
102.05606,1000

Name: SERINE
Precursor_mz: 104.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
72.00914,428
74.02478,1000
104.03536,428

Name: CYTOSINE
Precursor_mz: 110.0359858
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
56.80575,6
65.5918,6
67.03016,906
78.16579,5
79.80444,5
97.40174,7
110.03598,1000

Name: CYSTEINE
Precursor_mz: 120.0124735
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S
Formula: C3H7NO2S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
66.49593,49
68.05231,62
79.95746,689
91.33877,56
119.9761,1000

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
64.97012,12
79.95742,421
80.96513,10
94.98089,8
106.98093,29
124.00735,1000

Name: CITRULLINE
Precursor_mz: 174.0884153
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
131.08257,1000
174.08858,9

Name: CYTIDINE
Precursor_mz: 242.0782445
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
51.90916,7
67.03013,36
81.04585,184
91.0302,141
104.73289,6
109.0407,1000
110.03592,163
152.04643,106
152.06017,6
242.07841,200

Name: INOSINE
Precursor_mz: 267.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.02539,14
108.02034,7
135.03123,1000
267.07358,686

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.05052,11
111.01998,1000
154.94756,19
155.00952,13

Name: LAUROYLCARNITINE
Precursor_mz: 342.2649827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-N
SMILES: CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C19H37NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
53.46135,80
59.85837,79
70.74673,79
76.23487,91
88.17667,84
102.05589,189
103.93652,83
136.23604,81
138.44354,81
176.72456,83
192.74269,84
198.15031,120
199.17033,1000
199.38788,90
340.28787,197
342.20181,292

Name: O-PHOSPHO-SERINE
Precursor_mz: 184.0016476
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
78.95907,301
96.96961,1000
184.00206,19

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
51.11921,10
78.95911,1000
89.03342,15
96.96964,292
111.02004,139
111.2402,11
149.94939,12
150.98087,18
158.92542,619
162.9798,12
172.16029,11
174.97995,42
176.93619,141
192.98979,13
211.00151,14
213.89914,13
260.95718,29
264.02795,25
272.95737,216
273.41321,11
282.03857,247
300.04837,30
305.01791,38
323.02838,77
362.00537,47
384.98444,146
402.99472,49
412.52966,13
606.078,37

Name: ORNITHINE
Precursor_mz: 131.0826016
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
65.04064,32
68.82096,7
83.06143,22
85.07667,11
91.02006,217
106.99358,49
113.07192,19
114.05631,13
126.50288,8
131.01268,59
131.08253,1000

Name: N-ACETYL-METHIONINE
Precursor_mz: 190.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCSC)C(=O)O
Formula: C7H13NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
55.73867,5
72.4886,6
77.61869,6
79.90856,6
84.04546,158
98.06118,199
100.0404,18
112.04034,163
142.05089,814
146.0482,5
148.04376,1000
155.01947,6
190.05441,406

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 337.0554741
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95908,1000
96.96962,458
125.0468,105
150.98032,61
211.00127,70
294.04919,14
337.05569,406

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 344.0401584
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
61.81931,5
63.35457,6
78.95908,307
96.96954,43
107.03651,15
108.02038,13
126.48245,5
133.01555,196
134.98466,9
150.04208,937
151.30061,6
159.41127,5
192.99097,14
214.67798,6
226.01694,7
228.05325,7
229.26216,6
256.427,6
344.04028,1000

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 606.0742937
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
56.35602,9
57.24669,7
63.24398,8
70.37296,8
78.95908,1000
89.52826,8
96.96255,8
96.9696,224
111.02013,136
158.92537,569
162.98071,9
174.97942,41
176.93605,186
192.99234,10
211.00197,16
222.01805,10
246.01602,9
260.95804,33
264.02771,12
272.95715,193
273.02615,9
282.03876,281
283.58582,9
300.04953,32
305.01892,33
323.02789,49
362.00516,32
384.98471,118
402.99716,31
606.07758,33

Name: ADENINE
Precursor_mz: 134.0472192
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
92.02542,31
107.03634,174
134.04721,1000

Name: NORMETANEPHRINE
Precursor_mz: 182.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
91.019,8
103.89987,6
108.0217,71
121.0291,7
121.27956,7
122.03726,77
123.04509,86
131.69768,7
132.20876,6
137.02505,7
149.04813,1000
152.01151,8
164.0717,238
167.05777,12
182.02853,12
182.08252,36

Name: INDOXYL SULFATE
Precursor_mz: 212.002324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
Formula: C8H7NO4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
58.82375,8
63.96233,97
64.97016,329
65.34287,7
68.44022,7
71.94405,8
73.78174,8
79.95739,550
80.96517,612
92.05062,146
93.03481,12
107.16607,7
115.191,8
120.04565,11
132.04535,241
133.35674,7
134.02771,15
136.0434,56
141.00162,66
146.09743,206
148.11314,389
153.57776,7
156.01253,57
212.00238,1000

Name: CYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.0109056
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZWIADYZPOWUWEW-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H15N3O11P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
56.34348,10
57.69093,12
63.3602,12
76.14454,13
78.95908,1000
96.9694,23
105.66858,12
106.75417,13
110.03594,243
158.92538,620
192.99077,15
269.80048,12
272.9563,38
304.03479,119
384.00238,80
402.01065,298

Name: GUANOSINE 5'-DIPHOSPHATE
Precursor_mz: 442.0170536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
Formula: C10H15N5O11P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
52.94207,10
57.02178,11
70.40306,12
73.84236,12
76.32849,10
78.95907,887
83.30617,11
89.77176,11
96.96924,17
97.27861,12
97.69176,11
127.65131,12
133.0154,62
141.84595,12
142.12593,11
150.04207,746
157.61049,12
158.92542,1000
221.52054,14
272.95718,33
312.02081,13
344.03976,288
344.08551,22
412.45816,16
424.00391,35
442.01648,160

Name: URIDINE 5'-DIPHOSPHOGLUCURONIC ACID
Precursor_mz: 579.0270091
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Formula: C15H22N2O18P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
70.4156,11
71.02268,11
78.95907,1000
81.33828,10
96.96957,298
100.03358,10
111.01999,495
113.02494,12
138.98001,24
139.00337,16
150.98032,17
158.92538,716
163.26268,11
164.99521,18
174.98039,34
176.9361,23
178.97488,12
188.92403,10
192.99057,41
211.00104,38
236.98157,23
252.02077,11
254.99094,299
272.95718,81
280.02151,17
282.09964,11
290.96805,18
305.01816,82
323.02869,314
384.9837,57
402.99493,257

Name: N-ACETYL-ALANINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
SMILES: CC(C(=O)O)NC(=O)C
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
86.06126,5
88.04046,1000
130.05092,66

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 144.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
83.06144,33
84.04547,29
102.05608,1000
127.05141,17
144.07811,16

Name: 2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
53.30348,6
68.01417,763
111.01997,219
112.00404,12
155.00986,1000

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 362.0507231
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
78.95911,1000
96.96966,66
102.32363,5
133.01553,12
150.04198,39
211.00142,182
212.13211,7
362.05115,252

Name: PHYTIC ACID
Precursor_mz: 658.8540952
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IMQLKJBTEOYOSI-UHFFFAOYSA-N
SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Formula: C6H18O24P6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
52.46556,101
54.25395,93
55.56844,103
56.01365,106
64.51079,100
74.91149,104
75.09409,98
78.95912,249
118.01269,100
140.17297,112
158.92546,1000
172.56853,108
176.93645,285
191.36145,120
220.23022,102
230.15047,123
238.89207,116
321.19604,121
382.93481,144
412.63177,191
455.44019,116

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
59.01366,1000
71.01383,213
83.78636,102
89.02417,153
100.04042,463
101.02441,265
109.70969,128
138.01994,231

Name: N-ACETYLPUTRESCINE
Precursor_mz: 129.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
57.36556,28
58.02963,1000
83.06158,228
85.07781,31
91.95668,36
100.07678,98
112.07687,342
115.70365,30
125.0724,29
127.08842,67
129.10338,933

Name: 6-HYDROXYNICOTINIC ACID
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: C1=CC(=O)NC=C1C(=O)O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
94.02987,1000
138.01964,66

Name: N-ACETYL-CYSTEINE
Precursor_mz: 162.0230382
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
SMILES: CC(=O)NC(CS)C(=O)O
Formula: C5H9NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
57.03459,30
57.90911,27
62.41644,25
65.49986,25
75.94224,26
84.04549,1000
92.91586,28
113.55282,27
149.62938,34
152.15724,29
162.02338,170

Name: ANILINE-2-SULFONIC ACID
Precursor_mz: 172.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZMCHBSMFKQYNKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O
Formula: C6H7NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
79.95738,65
108.04552,19
172.00739,1000

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 178.0179528
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
86.02501,19
90.98595,1000
178.01768,14

Name: N-ACETYL-GLUTAMIC ACID
Precursor_mz: 188.0564465
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)O)C(=O)O
Formula: C7H11NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
58.02951,35
59.01365,285
84.04568,17
100.04046,26
100.07685,120
102.05605,637
126.05599,56
128.03532,1000
144.06656,246
146.04587,79
170.04588,263
188.05647,251

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
59.01355,16
71.01383,64
71.05021,45
88.0404,1000
99.0453,14
116.07161,10
129.05565,6
146.08221,388
218.10344,216

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 347.039824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.95908,1000
92.02548,9
96.96965,421
135.03128,160
138.98033,20
150.98015,41
192.99088,14
211.00157,76
347.04001,332

Name: 2-AMINO-2-METHYLPROPANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)O)N
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
102.05605,1000

Name: NORLEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
84.08176,10
130.08722,1000

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
50.46148,35
59.01364,795
71.01385,695
73.02935,99
77.35094,33
81.71099,37
83.01374,61
85.02946,88
87.00893,215
89.02446,1000
95.01399,77
101.02436,784
113.0161,57
113.02431,479
119.03488,95
120.80786,38
125.02446,40
131.03493,89
131.42883,42
142.60548,36
143.03467,130
150.60008,39
158.92542,44
161.04543,131
179.05594,407
221.06676,638
302.73279,41
412.41235,69
491.34119,38
503.16049,73

Name: 5-AMINOPENTANOIC ACID
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: C(CCN)CC(=O)O
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
68.05057,14
75.5369,5
98.06116,23
116.07168,1000

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
50.78679,9
50.87945,8
59.01363,391
63.96862,12
69.74275,10
72.99311,412
75.00857,36
76.69816,11
80.70741,15
82.68998,11
87.00877,1000
95.12849,10
102.99675,17
103.00378,202
105.0192,81
130.99899,61
149.00905,741

Name: N-FORMYLGLYCINE
Precursor_mz: 102.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UGJBHEZMOKVTIM-UHFFFAOYSA-N
SMILES: C(C(=O)O)NC=O
Formula: C3H5NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
58.02646,14
58.02961,186
70.01075,11
70.01469,9
72.00916,58
74.02477,455
74.09679,10
77.61594,11
84.00919,10
93.11633,9
100.00423,53
102.01968,1000

Name: HISTIDINOL
Precursor_mz: 140.082936
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
67.03013,92
67.71227,6
70.75515,6
78.03498,9
80.03792,39
81.04581,275
89.61179,6
93.04569,12
105.04574,186
110.07209,5
121.04108,11
122.07221,10
123.05637,192
138.06721,525
140.08287,1000

Name: ADENOSINE
Precursor_mz: 266.0894779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
134.0472,1000

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 321.0493261
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.95906,1000
96.96239,6
96.96958,179
125.03558,503
150.98032,11
176.99586,177
195.00639,597
246.66183,5
321.04938,381

Name: 3-UREIDOPROPIONATE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JSJWCHRYRHKBBW-UHFFFAOYSA-N
SMILES: C(CNC(=O)N)C(=O)O
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
59.01359,28
59.02486,11
83.09612,5
88.04042,1000

Name: 4-HYDROXYPROLINE
Precursor_mz: 130.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
66.03485,24
68.05055,26
71.01379,19
73.0295,18
82.03004,17
84.04546,68
112.0404,87
128.03534,11
130.0509,1000

Name: ADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 505.9884695
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Formula: C10H16N5O13P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
59.02032,5
62.22569,5
78.95907,142
96.96937,9
134.0473,33
153.83855,5
158.92537,1000
174.98047,20
176.93597,92
238.89194,27
272.95758,30
278.97104,6
328.04559,8
408.01227,73
426.02197,13
505.98721,24

Name: SACCHARIC ACID
Precursor_mz: 209.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
SMILES: C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
Formula: C6H10O8
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
55.01862,7
57.03434,90
59.01365,69
68.9982,8
71.01381,66
72.99306,10
73.0294,6
75.00874,18
83.01389,9
84.02171,8
85.0295,1000
87.00863,14
89.02432,36
101.02409,7
103.00362,12
111.00872,63
115.00368,13
129.01932,61
133.0038,6
133.01416,62
147.02991,30
173.00887,23
191.01976,297
209.03033,203

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
81.04584,1000
125.03573,9

Name: METHIONINE SULFOXIMINE
Precursor_mz: 179.0495873
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
60.97529,13
61.97046,188
62.97839,13
78.0019,1000
100.0405,6
179.04938,36

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 328.0452438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95907,165
96.96953,12
107.03622,10
134.04721,1000
134.98541,8
192.99048,10
328.04541,564

Name: CYTIDINE 5'-TRIPHOSPHATE
Precursor_mz: 481.9772361
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PCDQPRRSZKQHHS-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H16N3O14P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
58.26423,8
76.83282,8
78.95908,158
81.93318,9
87.83988,9
95.89909,9
96.20819,8
96.96939,10
110.03606,16
151.34114,9
158.92537,1000
174.98055,12
176.93581,66
182.87875,10
238.89142,32
272.95654,40
301.207,8
359.10165,11
384.00049,82
402.00909,24
481.97656,36

Name: ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
71.01399,6
88.04042,1000

Name: N-FORMYL-METHIONINE
Precursor_mz: 176.0386882
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PYUSHNKNPOHWEZ-RXMQYKEDSA-N
SMILES: CSCCC(C(=O)O)NC=O
Formula: C6H11NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
57.03436,7
62.14552,6
65.55602,6
70.02975,27
70.66895,5
75.28657,5
82.02995,7
82.11628,6
84.03996,11
84.04547,195
88.52353,5
97.22919,5
98.02477,1000
128.03532,697
132.04878,19
146.89336,5
176.0387,385

Name: 5-HYDROXY-TRYPTOPHAN
Precursor_mz: 219.0775163
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LDCYZAJDBXYCGN-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
72.00913,61
74.0248,373
132.04549,638
133.07729,9
144.04547,1000
146.05998,9
148.07695,9
157.0529,9
158.06107,181
173.07141,7
175.08772,183
202.05136,33
219.07768,869

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 258.0289114
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
80.96504,6
96.96011,234
138.97064,372
168.98125,52
198.99182,1000
240.01808,18
258.02887,905

Name: CITRAMALIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XFTRTWQBIOMVPK-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
54.74625,5
57.03437,158
59.01364,42
60.1736,6
75.2318,5
85.02955,738
87.00876,1000
99.39468,6
100.30299,6
101.02422,23
103.04008,103
129.01932,199
147.02988,624

Name: ALLOTHREONINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
72.00912,383
74.02477,1000
118.05096,276

Name: 5-HYDROXYLYSINE
Precursor_mz: 161.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YSMODUONRAFBET-UHNVWZDZSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
60.99299,21
70.03033,7
72.00916,8
72.0455,19
72.96974,18
74.02479,5
84.04541,14
95.06147,8
97.02967,10
97.04071,32
98.06102,6
102.05612,10
113.07192,25
114.05616,14
115.08768,85
123.05658,8
125.07217,69
141.06703,65
143.08257,185
159.07779,30
160.89302,10
161.09323,1000

Name: HISTIDINE
Precursor_mz: 154.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
67.03009,16
72.00911,44
80.0378,13
81.04585,41
93.04585,376
108.05683,50
109.04071,43
110.07234,109
118.04124,34
136.0399,8
136.05161,118
137.03561,398
154.06223,1000

Name: ADENOSINE 5'-DIPHOSPHORIBOSE
Precursor_mz: 558.0643977
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SRNWOUGRCWSEMX-ZQSHOCFMSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
Formula: C15H23N5O14P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
56.32035,5
65.53651,6
69.47069,5
78.95908,1000
86.83321,6
90.83396,9
96.96963,450
103.05046,6
127.91448,6
134.04706,72
138.0752,8
138.97993,13
150.98019,45
158.92529,181
159.16536,6
164.92467,7
174.98058,16
176.93661,14
192.99017,30
211.00128,60
214.88869,6
230.94681,22
272.9584,29
290.96701,14
328.0463,11
346.05582,420
361.4201,6
408.01263,15
558.06372,19

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 174.0520298
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
58.04106,6
70.02985,8
71.01392,40
72.00924,6
88.04042,729
96.00916,10
112.05173,9
113.03571,15
114.01964,197
115.00361,102
130.06233,15
132.0302,1000
138.03084,14
156.04141,94
174.05197,145

Name: ASCORBIC ACID
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
SMILES: C(C(C1C(=C(C(=O)O1)O)O)O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
57.03434,7
59.01367,244
71.01389,276
72.99298,18
73.02953,22
83.01387,7
85.02956,25
87.0088,489
99.0089,13
101.02438,7
112.98787,6
113.0246,15
115.00367,1000
127.0034,10
175.02483,311

Name: GLUTAMIC ACID
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
80.88601,5
82.02972,5
83.24884,6
84.04553,8
85.02917,7
102.05605,1000
128.03531,629
146.04584,272

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
51.59381,7
59.63923,6
72.83016,7
79.05534,11
81.03479,23
93.03462,28
105.0345,12
106.04246,42
107.05026,1000
121.02962,25
123.04514,37
151.04008,359

Name: SARCOSINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
85.12193,5
88.00402,6
88.04045,1000

Name: MALONIC ACID
Precursor_mz: 103.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
SMILES: C(C(=O)O)C(=O)O
Formula: C3H4O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
59.01365,1000
103.00368,86

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
68.00159,16
110.03603,6
112.05167,1000

Name: DIHYDROOROTIC ACID
Precursor_mz: 157.0254807
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: C1C(NC(=O)NC1=O)C(=O)O
Formula: C5H6N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
64.55119,5
70.02985,149
71.0253,27
86.02465,11
93.05393,16
96.00916,14
113.0357,1000
114.01958,94
157.01469,26
157.0275,54

Name: QUINIC ACID
Precursor_mz: 191.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O
Formula: C7H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
59.0136,10
71.01391,6
85.02956,79
87.00879,19
93.03458,34
109.02966,10
111.04517,16
127.03998,31
171.03033,9
173.04587,19
191.05626,1000

Name: GUANIDINEACETIC ACID
Precursor_mz: 116.0465505
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
55.02992,24
74.02481,1000
116.04641,6

Name: 2-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AFENDNXGAFYKQO-VKHMYHEASA-N
SMILES: CCC(C(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
55.13566,5
56.94101,6
57.03434,789
85.02947,32
85.99184,6
101.02442,38
103.04005,1000

Name: TRIGONELLINE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
52.01888,16
66.03146,10
66.03484,59
76.01888,11
76.52631,15
83.15281,10
92.01426,18
92.05061,1000
96.24577,10
97.52084,10
97.64816,8
136.04039,181

Name: MESOXALIC ACID
Precursor_mz: 116.9829472
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XEEVLJKYYUVTRC-UHFFFAOYSA-N
SMILES: C(=O)(C(=O)O)C(=O)O
Formula: C3H2O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
53.33082,34
55.09968,41
59.35198,39
59.72615,36
60.99298,385
61.86511,44
73.02946,287
97.27824,41
116.92797,54
116.98286,1000

Name: OPHTHALMIC ACID
Precursor_mz: 288.1201093
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
59.28538,10
74.02476,355
75.93208,9
82.02995,56
98.06078,15
100.04047,162
100.75432,12
102.05615,96
107.43163,12
112.04056,94
113.99483,10
115.08753,141
123.05643,33
125.07184,77
127.05113,25
127.1965,10
128.03535,458
136.4807,10
139.08817,16
141.06708,222
142.48448,11
145.06197,39
146.04567,58
151.08778,140
152.07167,27
159.07758,459
163.66666,11
167.04628,197
169.09856,85
178.34988,10
185.05719,37
195.07759,1000
208.10913,104
213.08836,90
226.11987,291
270.1098,750
288.12024,785

Name: INOSINE 5'-TRIPHOSPHATE
Precursor_mz: 506.9724851
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HAEJPQIATWHALX-KQYNXXCUSA-N
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Formula: C10H15N4O14P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
78.95904,144
96.96935,9
135.03127,47
158.92537,1000
174.98027,17
176.93593,124
214.99783,6
238.89195,30
272.95758,40
329.03036,9
372.0697,6
408.99582,75
412.4039,6
427.00909,14
506.97244,21

Name: N-ACETYL-SERINE
Precursor_mz: 146.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JJIHLJJYMXLCOY-UHFFFAOYSA-N
SMILES: CC(=O)NC(CO)C(=O)O
Formula: C5H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
51.90092,8
57.03433,30
60.99314,8
70.02981,91
71.22453,9
72.04549,87
74.02477,1000
84.04549,264
95.56939,12
98.02474,218
104.03535,125
116.03529,194
146.04587,145

Name: 4-HYDROXY-PHENYLGLYCINE
Precursor_mz: 166.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LJCWONGJFPCTTL-ZETCQYMHSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)N)O
Formula: C8H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
50.70932,84
52.2777,79
58.20697,86
62.60397,114
76.18782,86
77.55585,95
122.96791,132
131.89095,125
159.90802,101
166.05089,1000

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
71.01379,7
78.95905,374
96.96958,1000
138.98013,117
168.99094,6
192.99101,7
229.0118,40

Name: 2'-DEOXYCYTIDINE 5'-DIPHOSPHATE
Precursor_mz: 386.015991
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FTDHDKPUHBLBTL-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
Formula: C9H15N3O10P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
78.95905,1000
90.16307,8
96.60326,8
96.96954,67
110.9642,8
155.18729,9
158.92537,654
168.73024,8
176.93582,44
176.9951,45
256.9621,78
274.9729,75
311.41464,9
368.00415,110
386.01645,336

Name: URIDINE 5'-DIPHOSPHATE
Precursor_mz: 402.9949212
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Formula: C9H14N2O12P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
66.50474,16
70.40297,15
78.33275,15
78.95906,827
96.96947,56
111.01994,860
149.20755,17
158.92535,1000
166.33109,18
174.98006,33
179.50073,17
179.72531,17
192.99034,37
272.95709,132
290.96649,36
305.01718,192
384.98239,77
402.99509,458

Name: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
Precursor_mz: 489.9935549
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Formula: C10H16N5O12P3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
64.44376,10
66.49242,9
69.18909,10
69.36839,9
78.95902,147
118.08589,9
158.92537,1000
176.93558,96
176.96436,10
214.0132,14
238.89113,42
256.96185,27
392.02008,57
400.98175,10
412.26614,13
489.99423,31

Name: STACHYOSE
Precursor_mz: 665.2145824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
Formula: C24H42O21
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
51.29044,41
52.96616,41
54.42178,39
57.34106,36
59.01362,955
71.01383,701
73.02953,135
85.02953,96
87.00868,356
89.02447,842
95.01397,55
101.02437,1000
113.02449,489
119.03477,131
125.02442,101
131.03429,91
143.0349,280
161.04503,158
179.05626,417
203.0547,55
221.06647,302
383.11853,560
412.33661,46
446.29688,59

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
53.26348,29
60.5325,30
67.05521,220
70.16277,32
71.62215,29
83.05028,69
98.54285,32
102.95958,30
107.43401,37
111.04511,1000

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
53.26348,29
60.5325,30
67.05521,220
70.16277,32
71.62215,29
83.05028,69
98.54285,32
102.95958,30
107.43401,37
111.04511,1000

Name: 3-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IAVREABSGIHHMO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C=O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.02666,7
93.03453,44
120.02192,7
121.02942,1000

Name: TYRAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
106.04236,497
107.05019,9
108.0217,16
136.07668,1000

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
93.03457,1000
137.02434,153

Name: GLUCONO-1,5-LACTONE
Precursor_mz: 177.040462
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O
Formula: C6H10O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
57.03434,456
59.01363,169
60.99187,24
65.9497,24
68.99818,40
69.82517,21
71.01386,514
75.00872,114
83.87367,24
85.02951,397
89.02459,61
99.00148,55
99.00879,938
104.77428,26
107.43239,30
119.88669,25
126.17762,29
129.01929,1000
158.19897,27
177.04028,30

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
116.05052,45
160.04039,1000
204.03021,170

Name: CORTISOL
Precursor_mz: 361.2020481
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
66.31934,16
71.28632,15
78.5288,17
90.64271,16
120.69114,20
125.0609,98
126.87659,21
145.91141,20
158.40573,19
169.00079,19
177.04799,18
189.09227,90
231.78679,20
282.12567,194
297.14975,353
301.17859,20
315.16119,90
329.17615,51
331.19144,1000
343.18924,33

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
83.05022,47
101.06075,1000
127.03997,19
145.05058,196

Name: MALEIC ACID
Precursor_mz: 115.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
71.01383,1000
115.00362,107

Name: 3-HYDROXYBENZYL ALCOHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OKVJCVWFVRATSG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CO
Formula: C7H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
77.03965,41
80.02666,6
81.03455,15
93.03451,398
95.05024,94
105.03451,183
108.02164,22
121.02947,29
123.04504,1000

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
58.02957,34
144.04533,252
145.05302,36
159.03252,8
216.09035,1000
231.11386,476

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
144.04533,1000
188.03514,55

Name: MANDELIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
SMILES: C1=CC=C(C=C1)C(C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
55.36767,21
62.17747,23
63.60013,23
67.58093,23
87.58167,23
107.05019,780
107.06264,30
121.02934,46
151.04001,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
54.84603,6
76.5572,7
92.0506,1000
95.1646,7
136.04036,500

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
69.03455,106
87.04514,1000
113.02438,78
131.03494,195

Name: BETA-ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
59.01363,274
60.00894,22
63.98395,6
71.01388,34
74.38675,6
75.09885,6
80.75481,6
88.04041,1000

Name: TRYPTAMINE
Precursor_mz: 159.0927724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
129.05838,63
130.06598,11
159.09274,1000

Name: N-ACETYL-PHENYLALANINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
58.02961,133
70.02982,71
72.00909,17
91.0553,103
91.06172,6
103.05519,28
147.04514,282
162.09306,8
164.0717,1000
206.08223,254

Name: CIS-CAFFEIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
134.03752,11
135.04514,1000
179.03503,254

Name: 2,3-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GLDQAMYCGOIJDV-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
81.03465,10
108.02152,21
109.02945,1000
153.0193,772

Name: PHENYLETHANOLAMINE
Precursor_mz: 136.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
70.2512,831
73.30892,949
76.62722,932
77.62267,1000
101.94318,794
103.32839,982
113.83875,970
129.63002,898

Name: 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID
Precursor_mz: 149.027824
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONFOSYPQQXJWGS-UHFFFAOYSA-N
SMILES: CSCCC(C(=O)O)O
Formula: C5H10O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
56.80907,31
57.03423,33
57.37287,25
64.35404,28
101.02444,277
103.43905,30
121.51064,32
134.82979,34
149.01439,56
149.02773,1000

Name: INDOLE-3-ETHANOL
Precursor_mz: 160.076788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
116.05063,88
128.05064,32
130.06624,426
142.06624,95
158.06128,11
160.07686,1000

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 165.0240412
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
119.03626,18
150.00047,343
165.02399,1000

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
129.05838,81
130.0661,20
173.10838,1000

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
89.03955,8
117.03459,77
134.03732,1000
137.02422,8
149.06071,91
178.02716,106
193.05061,151

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
89.03955,8
117.03459,77
134.03732,1000
137.02422,8
149.06071,91
178.02716,106
193.05061,151

Name: TRYPTOPHANAMIDE
Precursor_mz: 202.0985861
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
71.02509,136
73.04071,34
129.05841,124
130.06616,300
145.07719,5
161.04808,5
185.07182,12
202.09869,1000

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
62.22513,16
66.23709,16
71.5817,16
74.02479,332
93.72147,18
95.01572,16
101.26701,17
122.8548,17
164.49921,17
412.26901,35
412.328,18
464.30167,1000

Name: 3-AMINO-5-HYDROXYBENZOIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1N)O)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
81.03446,7
108.02189,33
108.0455,1000
109.02941,172
152.01172,26
152.03523,322

Name: 10-HYDROXYDECANOIC ACID
Precursor_mz: 187.1339685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCCO
Formula: C10H20O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
141.12842,54
169.12328,28
185.11809,12
187.13391,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
51.65604,13
60.13791,14
74.02477,422
93.75511,13
213.12997,17
257.13037,14
412.70004,33
448.30698,1000

Name: 3,4-DIHYDROXYBENZOATE
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
81.03469,6
108.02157,13
109.02944,1000
153.01932,249

Name: 3,4-DIHYDROXYPHENYLACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
81.03428,6
95.0501,11
122.03697,5
123.04512,1000
148.97264,7
167.03468,5

Name: METHYLMALONIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
55.0186,13
73.02947,1000
93.76575,5
117.01922,43

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.01901,19
107.03764,32
108.0455,1000
152.03526,178

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 202.1098194
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
107.0361,17
107.43164,17
133.03938,281
134.0472,1000
146.04857,17
186.20914,17
202.10995,695

Name: LIPOAMIDE
Precursor_mz: 204.0522301
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
63.94458,256
64.94853,6
64.95242,96
124.07652,14
158.06445,1000
170.06442,35

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 403.2126127
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
59.01364,1000
64.34644,6
104.35841,5
124.47784,6
128.10686,6
155.8773,5
166.1512,6
331.19128,16
343.19116,15
373.20581,7

Name: INDOLEACETIC ACID
Precursor_mz: 174.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
93.84905,61
128.05141,82
130.06609,1000
134.38802,43
174.05606,663

Name: METHYL VANILLATE
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
107.01371,25
151.00359,128
166.02705,1000
181.05067,188

Name: FUMARIC ACID
Precursor_mz: 115.0036826
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES: C(=CC(=O)O)C(=O)O
Formula: C4H4O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
52.43546,17
58.88371,20
71.01385,1000
81.1927,17
91.93089,17
94.88674,20
95.55577,23
115.00368,163

Name: ETHYLMALONIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UKFXDFUAPNAMPJ-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
51.15863,6
61.73144,5
68.02476,7
79.46569,6
87.04517,1000
87.09623,6
131.03526,15

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 121.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.02685,9
93.03435,7
120.02178,11
121.02944,1000

Name: 3-(2-HYDROXYPHENYL)PROPANOIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CJBDUOMQLFKVQC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CCC(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
106.04232,39
119.05015,14
121.06585,1000
147.04512,103
165.05569,214

Name: 3-METHOXYTYRAMINE
Precursor_mz: 166.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
121.02955,122
151.06395,1000
166.08742,128

Name: 2-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
56.50169,5
70.37977,5
107.43901,5
113.45181,6
128.05055,1000
144.03304,9
144.04544,129
149.89857,6
151.33727,6
163.8067,5
172.04047,343

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
56.01399,9
77.03965,32
77.62422,6
102.03525,10
104.56444,5
106.90917,5
132.04585,14
134.06117,1000
148.04008,7
160.03954,7
178.05103,660

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
56.01399,9
77.03965,32
77.62422,6
102.03525,10
104.56444,5
106.90917,5
132.04585,14
134.06117,1000
148.04008,7
160.03954,7
178.05103,660

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 523.8861279
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
72.00913,71
126.90503,1000
412.06006,6
506.8623,8

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
56.99552,6
73.02954,740
76.14651,5
77.61617,6
82.2562,6
82.67984,6
85.02956,20
102.05614,1000

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
56.18322,78
56.99549,174
59.01365,1000
59.99579,92
69.65635,90
70.40954,87
71.01385,487
82.41164,79
89.02458,349
101.02451,369
113.02489,115
122.96758,309
125.55311,106
130.18115,114
135.52185,97

Name: METHIONINE
Precursor_mz: 148.0437736
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.12302,114
60.91227,125
67.25546,117
83.03378,162
83.24669,112
91.02651,110
91.61548,126
100.04076,706
102.03529,149
128.80719,150
140.82196,119
141.81229,133
148.04361,1000

Name: XANTHINE
Precursor_mz: 151.0261494
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2
Formula: C5H4N4O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
108.02038,320
126.03088,5
133.01576,5
151.02615,1000

Name: CYS-GLY
Precursor_mz: 177.0339372
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
SMILES: C(C(C(=O)NCC(=O)O)N)S
Formula: C5H10N2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
57.32222,55
58.02961,320
69.06614,57
69.68925,62
74.02485,392
99.05634,640
100.00422,118
131.04524,76
143.0461,1000
177.03412,120

Name: 2-PHOSPHOGLYCERIC ACID
Precursor_mz: 184.985624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GXIURPTVHJPJLF-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)OP(=O)(O)O)O
Formula: C3H7O7P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
78.9591,1000
96.96966,415
166.9752,45
184.98576,127

Name: THYMIDINE
Precursor_mz: 241.0829956
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
Formula: C10H14N2O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
68.4118,15
88.17736,16
92.92472,18
125.03559,496
151.05109,210
162.14032,16
241.08308,1000

Name: 5'-METHYLTHIOADENOSINE
Precursor_mz: 296.0822844
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C11H15N5O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
107.03649,6
134.04726,1000

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
107.03751,10
108.0455,1000
152.03531,213

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 103.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
50.83546,9
55.65427,11
57.03431,13
65.33226,10
69.40634,13
72.00455,15
72.00912,299
74.02476,538
77.1928,10
103.0513,1000

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 171.0063986
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
78.95908,1000
96.96962,29
152.99632,7
171.00642,196

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
95.05029,99
97.06592,1000
115.07643,247
141.05629,6
159.0663,340

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
52.70312,411
53.45425,410
58.05424,436
62.23216,417
69.22718,464
77.63042,435
79.73808,491
101.38744,428
128.05063,529
164.07928,572
164.37709,492
202.04979,1000

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
137.02435,1000
139.04001,41
165.01944,7
183.02988,171

Name: DEHYDROASCORBIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SBJKKFFYIZUCET-JLAZNSOCSA-N
SMILES: C(C(C1C(=O)C(=O)C(=O)O1)O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
55.01859,79
59.01362,112
60.42587,25
67.01896,40
68.63371,28
68.99824,651
71.01404,134
73.0295,314
83.01386,673
87.00864,141
99.00868,55
101.02444,333
104.83677,32
111.00874,1000
125.657,25
129.01933,644
131.9437,33
146.06142,28
148.12802,33
154.94746,602
154.9603,37
162.11095,29
172.95764,41
173.00888,377

Name: 2,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
81.03468,19
95.01364,5
108.02171,275
109.02943,1000
153.01927,451

Name: 2-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)C(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
83.05027,136
101.06078,1000
127.03997,56
145.05061,245

Name: ITACONIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES: C=C(CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
85.02957,1000
129.01933,66

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
76.97019,15
81.03461,52
108.02171,1000
109.02949,748

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
93.03458,1000
137.02438,200

Name: 4-QUINOLINECARBOXYLIC ACID
Precursor_mz: 172.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Formula: C10H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
128.05057,1000
172.04053,59

Name: DETHIOBIOTIN
Precursor_mz: 213.1244664
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
63.96218,6
64.97019,19
96.0817,5
126.09252,19
147.10077,11
149.11678,21
152.10831,7
169.13466,262
170.1187,206
195.11418,5
213.07875,179
213.12462,1000

Name: 2-OXOADIPATE
Precursor_mz: 159.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FGSBNBBHOZHUBO-UHFFFAOYSA-N
SMILES: C(CC(=O)C(=O)O)CC(=O)O
Formula: C6H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
53.23939,7
56.18841,6
59.01366,1000
69.03458,8
71.01404,13
73.52252,6
87.00861,32
87.04513,108
97.02943,43
115.0401,620
128.12866,11
159.02994,192

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
58.02962,196
116.05051,6
130.06621,21
131.03767,73
131.04904,6
145.05324,6
146.06097,30
157.0535,14
158.06108,727
175.08781,19
217.09825,1000

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
72.99308,110
93.03441,10
107.0503,12
119.05017,375
134.03743,20
135.04512,488
163.04007,1000
181.05066,640

Name: ADIPIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
56.61687,5
76.12054,5
81.03457,108
83.05029,1000
95.8792,6
101.06079,896
127.03964,23
145.0506,292

Name: PYRUVIC ACID
Precursor_mz: 87.00876799
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)O
Formula: C3H4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
57.5595,204
76.42255,223
82.47391,253
87.0089,1000

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.02664,13
108.02181,11
136.01651,1000
151.04002,131

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
57.03435,17
83.05025,64
109.06632,9
111.08152,1000
129.09215,44
173.08191,414

Name: 2-METHYLMALEIC ACID
Precursor_mz: 129.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: CC(=CC(=O)O)C(=O)O
Formula: C5H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
85.02953,1000
129.01935,90

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.01897,52
93.03461,162
118.02983,544
136.04034,1000

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
65.03957,40
91.01891,26
107.05029,55
109.02946,180
133.02954,16
135.0088,119
151.04005,1000

Name: N-ACETYL-LEUCINE
Precursor_mz: 172.0979173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N
SMILES: CC(C)CC(C(=O)O)NC(=O)C
Formula: C8H15NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
58.02943,5
128.1082,20
130.08728,1000
172.09799,137

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
100.26761,23
107.05029,32
108.02189,39
121.02967,52
122.03725,493
123.04574,26
136.0163,58
136.05289,34
137.06076,1000
168.58258,20
181.05058,155

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
128.05057,173
129.05838,41
130.06616,422
142.06645,15
146.06113,736
156.04578,36
160.07692,52
172.04025,10
188.07172,1000

Name: 3-METHOXY-4-HYDROXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CGQCWMIAEPEHNQ-QMMMGPOBSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
136.01643,13
137.02435,1000
138.0322,162
151.04007,6
153.05557,7
197.04552,288

Name: ALPHA-KETOGLUTARIC ACID
Precursor_mz: 145.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)C(=O)O
Formula: C5H6O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
54.0861,19
57.03432,203
73.02951,125
83.01379,26
86.31585,23
101.02443,1000
102.28794,24
108.63965,23
132.33775,22
145.01469,78

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
51.71666,76
76.01257,78
93.03486,573
98.0103,86
99.37019,92
104.78905,85
106.04217,86
107.05019,1000
107.44838,101
109.02964,154
111.04518,116
121.02952,375
136.01631,244
151.04012,332

Name: INDOLE-3-ACETALDEHYDE
Precursor_mz: 158.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC=O
Formula: C10H9NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
92.05048,11
128.05057,656
129.05766,7
130.06613,513
144.04562,9
146.06149,23
156.0462,25
158.00917,18
158.06107,1000

Name: PYRIDOXAL
Precursor_mz: 166.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C=O)CO
Formula: C8H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
92.0507,16
94.02991,14
108.04552,385
110.06112,6
120.04554,28
122.02431,5
122.03764,11
123.03284,6
136.04037,333
138.05603,1000
152.0359,7
164.03549,59
166.05096,525

Name: HOMOGENTISIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
108.02169,63
109.0293,10
122.03734,130
123.04517,1000
137.02409,6
167.03485,30

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
57.03437,34
111.08145,27
137.09737,7
139.11281,1000
157.12357,10
183.10258,155
201.11331,640

Name: SEBACIC ACID
Precursor_mz: 201.1132331
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Formula: C10H18O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
57.03437,34
111.08145,27
137.09737,7
139.11281,1000
157.12357,10
183.10258,155
201.11331,640

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
128.05051,103
129.05844,50
130.06612,486
146.0611,387
156.04543,34
156.0813,13
174.09216,15
202.08745,1000

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
51.9926,38
53.58921,28
54.62223,37
92.54401,38
99.04519,1000
109.58294,31
111.09664,32

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 146.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
131.03763,271
146.06111,1000

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
72.9931,113
93.03455,8
107.05014,15
119.05019,355
134.03709,10
135.04514,480
163.0401,1000
181.05067,686

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
68.05048,11
74.00698,26
97.04076,7
120.08176,16
122.0975,45
139.05881,16
156.08519,42
165.10336,45
166.08737,248
191.08234,5
197.09325,11
199.09123,78
200.07518,271
209.09358,41
243.08095,1000

Name: BIOTIN
Precursor_mz: 243.0808874
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Formula: C10H16N2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
68.05048,11
74.00698,26
97.04076,7
120.08176,16
122.0975,45
139.05881,16
156.08519,42
165.10336,45
166.08737,248
191.08234,5
197.09325,11
199.09123,78
200.07518,271
209.09358,41
243.08095,1000

Name: MERCAPTOPYRUVATE
Precursor_mz: 118.980839
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OJOLFAIGOXZBCI-UHFFFAOYSA-N
SMILES: C(C(=O)C(=O)O)S
Formula: C3H4O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
52.64062,41
55.91686,40
60.16762,34
74.08065,38
74.99105,624
78.95904,1000
78.96363,68
112.53381,44
118.94179,207
118.98076,378

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
67.85431,22
100.78854,25
132.04521,60
133.02979,46
144.04547,481
145.05385,45
146.0611,1000
160.04042,203
181.38098,26
190.05086,449

Name: RESORCINOL MONOACETATE
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZZPKZRHERLGEKA-UHFFFAOYSA-N
SMILES: CC(=O)OC1=CC=CC(=C1)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
65.0396,40
91.01896,31
107.05022,53
109.02943,178
133.02951,19
135.00879,111
151.04004,1000

Name: MANNITOL
Precursor_mz: 181.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: C(C(C(C(C(CO)O)O)O)O)O
Formula: C6H14O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
55.01861,15
57.03436,22
59.01363,583
59.71725,7
63.5005,7
68.57935,8
69.03432,11
71.01383,672
73.02945,140
83.01374,63
85.0295,193
87.00863,15
89.02443,543
95.01378,17
97.02949,50
101.02437,987
103.04025,8
104.55987,9
113.02444,114
115.03996,20
115.78709,8
119.03498,92
125.26614,7
127.03971,7
131.03503,64
143.03473,22
149.04539,23
159.83244,9
161.04579,23
163.06108,245
181.07175,1000

Name: XYLITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
55.01871,31
57.03419,23
57.43176,11
59.01362,748
63.50782,11
69.03481,11
71.01384,1000
73.02945,165
76.01967,10
83.01382,94
85.0295,99
87.00904,18
89.02444,591
91.03996,15
101.02438,920
113.02431,63
113.72713,11
119.03486,43
131.03482,38
133.0507,32
149.04588,15
151.06113,593

Name: CAPRYLIC ACID
Precursor_mz: 143.1077538
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
111.8951,6
143.1077,1000

Name: ESTRADIOL-17ALPHA
Precursor_mz: 271.170354
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VOXZDWNPVJITMN-SFFUCWETSA-N
SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Formula: C18H24O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
271.17059,1000

Name: PETROSELINIC ACID
Precursor_mz: 281.2486043
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
SMILES: CCCCCCCCCCCC=CCCCCC(=O)O
Formula: C18H34O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
281.24866,1000

Name: CORTICOSTERONE
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 44
50.35767,6
57.03442,19
58.00594,14
59.01363,16
69.03473,15
71.01405,9
71.05028,6
73.02948,256
85.02956,36
109.04668,7
109.0658,11
119.08687,13
121.0661,11
123.08152,255
135.08109,7
137.09697,19
155.10814,10
161.09694,12
171.11821,11
174.06837,19
189.09193,112
215.14383,19
218.90413,7
225.12874,9
239.14532,19
241.16,1000
251.14394,7
253.16029,10
257.15424,11
267.17493,48
269.18921,11
275.16559,11
283.1727,8
291.1752,9
296.1402,13
297.18625,11
299.2012,14
301.18414,9
309.18634,63
311.16553,33
325.17923,8
327.19681,506
330.18243,10
345.20721,438

Name: PROLINE
Precursor_mz: 114.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
66.03483,21
86.0248,8
112.04037,7
114.05602,1000

Name: ALANINE
Precursor_mz: 88.04040247
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
71.01388,6
88.04044,1000

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVTAAEKCZFNVCJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
60.99303,6
71.01397,28
87.00871,25
89.02447,1000

Name: DIETHANOLAMINE
Precursor_mz: 104.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
55.12592,400
58.48599,374
63.23524,383
72.60356,398
74.0611,639
85.12881,372
85.86435,434
98.20956,423
102.05593,1000

Name: NICOTINAMIDE
Precursor_mz: 121.0407368
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
50.47343,39
55.78294,32
62.65656,35
78.035,225
84.38911,37
117.43301,38
121.02956,169
121.04048,1000

Name: THYMINE
Precursor_mz: 125.0356514
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CNC(=O)NC1=O
Formula: C5H6N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.02344,7
57.58103,7
60.46186,9
61.3804,7
66.58928,8
67.61812,7
75.94373,9
124.56338,8
125.03561,1000

Name: SHIKIMIC ACID
Precursor_mz: 173.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES: C1C(C(C(C=C1C(=O)O)O)O)O
Formula: C7H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
55.01878,8
57.0344,12
58.00593,9
59.01373,10
65.03955,11
69.03465,10
71.01392,34
71.05025,16
73.02952,360
81.03459,46
83.01389,6
83.05031,159
83.05604,8
85.02959,80
87.88066,5
93.03462,1000
99.00884,129
99.0452,184
101.02448,12
109.02956,18
110.74667,6
111.00902,6
111.04514,485
129.01932,65
129.05547,6
137.02441,280
143.03499,54
155.03506,121
155.74878,7
173.04561,160

Name: CARNOSINE
Precursor_mz: 225.0993143
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
67.03011,29
81.04581,16
87.0566,8
88.04051,87
93.04582,25
108.05714,6
110.07245,587
115.05135,7
127.05146,43
134.07256,13
136.0518,13
137.03583,33
146.0728,9
154.06232,1000
161.08365,22
163.09911,132
164.08307,15
181.10941,35
207.08887,14
225.09966,548

Name: URIDINE
Precursor_mz: 243.0622601
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
66.0349,83
82.02988,148
84.04565,6
94.02972,8
96.04568,10
98.06105,6
108.04541,19
110.02476,1000
111.02003,94
117.01945,17
120.04547,8
122.0249,65
124.04019,35
140.03526,148
142.43904,5
152.03532,224
153.03073,73
164.03607,8
182.04665,7
200.05653,317
243.06235,268

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 323.0285906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
57.86086,5
78.95911,1000
96.96967,699
111.01178,6
111.02011,126
138.98039,65
150.98004,66
164.03554,11
192.99142,34
211.00143,126
280.02301,45
302.70416,6
323.02881,436

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
72.53269,6
391.28552,1000

Name: HEPTANOIC ACID
Precursor_mz: 129.0921037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)O
Formula: C7H14O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
53.36427,7
63.33045,5
91.74466,5
129.0921,1000

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 345.2071334
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
50.37262,7
60.39648,8
70.69568,7
107.92236,8
117.39349,9
135.78093,7
216.11528,9
236.22005,8
285.18613,28
299.1651,114
313.17987,54
315.19644,1000
323.46176,8
327.19733,21

Name: ROSMARINIC ACID
Precursor_mz: 359.0772415
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Formula: C18H16O8
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
72.99315,85
123.04522,16
133.02951,28
135.04514,75
161.02441,1000
179.035,154
197.04562,269
359.07617,18

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
55.57774,12
58.50839,13
62.80602,17
67.3251,16
100.44727,16
133.65025,17
413.43097,21
413.48569,23
433.56012,16
446.89536,18
454.61691,16
482.29501,1000

Name: DEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
327.26981,8
329.28519,8
345.27856,33
347.29709,17
355.26218,9
391.28574,1000

Name: 4-METHYL-2-OXO-PENTANOIC ACID
Precursor_mz: 129.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)C(=O)O
Formula: C6H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
50.20286,42
54.28191,39
59.07651,34
62.80087,37
66.4098,38
73.46297,36
75.5302,41
98.82954,43
101.06115,63
129.05569,1000

Name: PALMITIC ACID
Precursor_mz: 255.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
255.23308,1000

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 649.7827759
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
72.00916,62
126.90502,1000

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 145.0771223
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
144.0692,11
145.07706,1000

Name: OMEGA-HYDROXYDODECANOIC ACID
Precursor_mz: 215.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
SMILES: C(CCCCCC(=O)O)CCCCCO
Formula: C12H24O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
169.15982,45
197.15468,26
213.14992,11
215.16525,1000

Name: LINOLEIC ACID
Precursor_mz: 279.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
Formula: C18H32O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
59.01366,8
261.22198,8
279.23291,1000

Name: RETINOIC ACID
Precursor_mz: 299.2016541
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Formula: C20H28O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
68.97684,7
79.05534,65
119.0866,249
125.06108,7
175.07637,8
189.16508,17
199.1496,12
239.18147,35
255.21208,1000
299.20169,793

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
116.05057,1000

Name: 1-HYDROXY-2-NAPHTHOIC ACID
Precursor_mz: 187.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Formula: C11H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
143.05014,1000
187.04004,649

Name: CHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
51.97631,6
70.11488,7
135.24431,6
142.63121,6
145.79849,6
192.09094,5
255.71318,7
289.21753,6
302.71585,10
343.26508,14
345.2789,12
407.28055,1000

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
53.3916,22
53.86602,19
54.5562,20
64.31652,20
103.05536,1000
111.32844,20
115.51006,20
119.05041,22
140.28368,23
140.83841,22
147.04517,702

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
171.13902,1000

Name: CORTISONE
Precursor_mz: 359.186398
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 28
56.15183,17
58.85917,18
59.49357,20
59.56456,16
89.82187,18
89.92918,16
102.07611,16
109.06563,92
123.04653,20
123.08212,48
125.06057,60
126.73096,20
135.08244,24
136.05347,22
137.06085,252
148.02921,17
149.06122,25
203.10899,20
243.47626,18
253.84686,16
257.15466,32
294.53033,18
299.16537,22
301.18066,361
301.21677,21
311.16565,183
329.17612,1000
333.28271,18

Name: ASPARTIC ACID
Precursor_mz: 132.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
70.02996,7
71.01385,155
72.00918,15
88.04043,1000
114.01968,59
114.02818,6
115.00364,354
132.03021,389

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
55.24459,5
59.01388,5
71.01388,405
72.99308,64
87.00869,10
89.02456,50
115.00367,1000
133.01428,299

Name: SUCCINIC ACID
Precursor_mz: 117.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
55.01869,5
73.02951,1000
99.00882,98
117.01935,232

Name: URACIL
Precursor_mz: 111.0200014
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES: C1=CNC(=O)NC1=O
Formula: C4H4N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
111.01998,1000

Name: CREATINE
Precursor_mz: 130.0622005
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
88.04044,1000
130.06223,5

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.00915,191
91.05512,22
103.04753,5
103.05537,115
147.04523,1000
164.07179,501

Name: PHENYLALANINE
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.00915,191
91.05512,22
103.04753,5
103.05537,115
147.04523,1000
164.07179,501

Name: 3,4-DIHYDROXY-PHENYLALANINE
Precursor_mz: 196.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Formula: C9H11NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
72.00915,129
74.02474,50
91.05531,15
93.03468,8
107.05024,57
109.02946,131
121.02934,12
122.03735,202
123.04523,59
134.03748,12
134.06122,65
135.04517,1000
137.02402,7
150.05603,32
152.07164,59
179.03506,482
196.06161,508

Name: GUANOSINE
Precursor_mz: 282.0843925
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
107.0366,11
108.0202,15
133.01566,107
150.04211,1000
282.08453,310

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 306.0496604
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
67.03004,5
78.95909,1000
96.96966,334
110.03598,177
150.98044,6
176.996,111
195.00645,296
245.03276,8
263.04388,30
306.04984,330

Name: ISOCITRIC ACID
Precursor_mz: 191.0197266
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Formula: C6H8O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
67.01888,6
72.99309,63
73.02953,65
83.01385,5
85.02955,212
99.00875,15
101.02438,15
103.03981,6
111.00874,1000
117.0193,144
129.01936,84
154.99861,197
173.00911,280
191.01976,129

Name: HOMOSERINE
Precursor_mz: 118.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
53.99301,8
55.01871,83
56.00589,7
58.02963,8
70.02994,27
72.00919,26
72.04549,205
74.06136,8
88.04041,28
98.0248,814
99.00884,373
99.01463,7
100.04043,150
116.03543,94
118.05099,1000

Name: ASPARAGINE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
58.02962,29
70.02982,349
71.01368,17
71.0251,86
72.00909,106
87.05625,8
87.30067,6
95.02516,310
96.00848,9
104.49345,7
106.10699,7
111.0201,30
113.0265,17
113.03568,743
114.01964,1000
131.04619,206

Name: VALINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES: CC(C)C(C(=O)O)N
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
116.0717,1000

Name: PYRIDOXINE
Precursor_mz: 168.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)CO)CO
Formula: C8H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
92.05074,9
107.03777,20
108.04539,40
121.05333,44
122.06112,453
135.03252,23
138.05595,146
138.06808,7
148.04015,6
150.05598,1000
166.05096,306
168.06664,277

Name: TYROSINE
Precursor_mz: 180.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
72.00914,167
74.02472,25
93.03459,216
106.04221,25
107.05059,25
119.0502,463
134.06143,17
135.04437,5
136.07675,35
162.056,10
163.04013,903
180.06667,1000

Name: DAMP
Precursor_mz: 330.0608938
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
78.95911,1000
96.96967,187
107.03664,8
134.0473,505
150.98062,7
176.99591,155
195.0065,393
330.06113,317

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.00914,111
93.0459,33
107.06152,48
150.06723,32
151.05125,603
168.07782,1000

Name: LEUCINE
Precursor_mz: 130.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
84.08193,12
130.08733,1000

Name: TARTARIC ACID
Precursor_mz: 149.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FEWJPZIEWOKRBE-LWMBPPNESA-N
SMILES: C(C(C(=O)O)O)(C(=O)O)O
Formula: C4H6O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
51.00169,8
59.01365,298
66.09947,9
72.99313,518
75.00877,24
80.70641,9
87.00879,1000
103.00373,180
105.01925,83
130.9984,38
149.00911,939

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
65.26354,5
96.04555,140
98.06117,213
114.05605,17
116.07172,903
142.05093,1000
160.06155,723

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
71.36269,35
80.96523,1000
81.92155,30
95.82654,38
97.21439,40
103.14622,37
133.99176,200
134.02708,74

Name: HOMOCYSTEINE
Precursor_mz: 134.0281235
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
SMILES: C(CS)C(C(=O)O)N
Formula: C4H9NO2S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
71.36269,35
80.96523,1000
81.92155,30
95.82654,38
97.21439,40
103.14622,37
133.99176,200
134.02708,74

Name: 3-DEHYDROSHIKIMIC ACID
Precursor_mz: 171.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES: C1C(C(C(=O)C=C1C(=O)O)O)O
Formula: C7H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
59.01384,8
65.03961,70
67.01904,9
69.03458,43
71.01384,52
71.05051,10
81.0346,135
83.05044,10
85.02956,12
91.01926,5
97.02954,12
99.0453,25
108.02159,29
109.02949,812
111.00897,18
125.02468,7
127.0401,1000
143.03493,11
171.02995,165

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
122.03603,42
164.03412,146
179.05754,1000

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 189.0880809
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
72.00916,46
72.04567,7
74.02475,14
82.06649,15
97.07721,8
98.06141,7
108.04554,13
109.07655,16
110.06116,19
111.04513,125
125.07278,25
126.05615,73
127.08777,109
128.07175,537
145.09819,37
171.07764,335
172.06198,37
189.0882,1000

Name: DEOXYCYTIDINE
Precursor_mz: 226.0833299
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
57.03424,11
66.03488,86
66.03885,5
93.04585,1000
94.02975,5
110.036,139
135.05641,103
136.05154,16
138.06709,5
156.0127,16
183.07811,9
226.0583,7
226.08376,63

Name: GLUCOSAMINE 6-PHOSPHATE
Precursor_mz: 258.038427
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XHMJOUIAFHJHBW-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
Formula: C6H14NO8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.9591,347
96.96967,1000
138.98045,38
198.98152,6
199.00136,79
240.02803,76
258.0386,118

Name: BETAINE
Precursor_mz: 116.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
58.00579,405
59.98513,206
61.40062,10
65.70398,12
66.16821,11
71.01391,36
77.86398,12
86.02476,46
88.04069,33
110.66346,12
116.07164,1000

Name: 8-HYDROXYQUINOLINE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)N=CC=C2
Formula: C9H7NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
144.04543,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
54.56487,7
61.46001,6
75.97581,7
91.99949,8
92.05059,1000
136.0403,543

Name: 4-METHYLVALERIC ACID
Precursor_mz: 115.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES: CC(C)CCC(=O)O
Formula: C6H12O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
59.01359,52
71.01403,84
71.05006,61
79.81186,35
80.41611,41
81.68187,37
97.93128,44
114.93398,168
115.00421,43
115.03967,46
115.06797,33
115.07639,1000

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
52.1987,13
55.56667,16
62.3803,15
82.29779,17
107.42139,16
116.05052,1000

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
59.01363,197
71.01385,15
91.05534,384
163.07648,1000

Name: HORDENINE
Precursor_mz: 164.1080881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KUBCEEMXQZUPDQ-UHFFFAOYSA-N
SMILES: CN(C)CCC1=CC=C(C=C1)O
Formula: C10H15NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
59.01361,7
92.05859,11
106.04238,447
108.02166,14
164.08038,41
164.10799,1000

Name: 5-METHOXYSALICYLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(=C(C=C1)O)C(=O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
108.02168,903
152.01146,1000
167.0349,365

Name: DECANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
171.13907,1000

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 202.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
73.02974,6
116.05059,350
129.05821,11
142.06595,10
156.08189,8
158.09749,415
184.07684,44
202.08748,1000

Name: PALMITIC ACID
Precursor_mz: 255.2329543
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCC(=O)O
Formula: C16H32O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
255.23305,1000

Name: FOLIC ACID
Precursor_mz: 440.1324054
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 30
53.35179,16
70.38709,16
92.05122,18
119.03636,28
128.03526,178
132.04437,123
135.05594,45
136.04008,53
146.04607,30
147.05539,18
162.04158,33
174.04207,35
175.04977,292
176.058,53
177.1035,29
203.08258,23
221.09285,72
224.09425,26
265.08231,26
267.09903,40
268.08472,37
293.0791,179
311.08997,1000
334.13904,19
335.12531,27
353.138,49
378.13162,84
396.14197,181
422.12317,115
440.13254,773

Name: CHENODEOXYCHOLIC ACID
Precursor_mz: 391.2853838
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C24H40O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
72.53193,6
214.89539,6
391.28552,1000

Name: TAURINE
Precursor_mz: 124.0073881
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
64.97007,12
79.95739,418
80.96508,10
106.98091,29
124.00731,1000

Name: MELATONIN
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
58.02964,35
144.04541,267
145.05322,38
159.03262,9
216.09044,1000
231.11395,388

Name: RIBOFLAVIN
Precursor_mz: 375.1310084
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
59.0138,9
184.08809,10
212.08313,208
241.0733,41
255.0889,1000
257.10425,7
375.13181,15

Name: URSOCHOLIC ACID
Precursor_mz: 407.2802984
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
59.66792,6
77.2363,9
110.76934,7
126.37328,8
238.38626,7
281.72711,7
308.81012,7
317.30692,7
325.25317,8
327.27185,9
343.26233,14
345.27884,17
407.28049,1000

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
54.50912,11
74.02045,20
74.0248,333
78.14919,11
94.32497,12
104.03973,13
105.25337,14
127.73062,11
129.79672,12
184.69835,12
314.09036,14
404.32202,14
412.99741,22
413.05685,21
448.30728,1000

Name: GLYCOCHOLIC ACID
Precursor_mz: 464.3017621
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
56.25457,18
70.24918,17
74.02039,33
74.02477,465
84.80428,18
91.14278,18
95.5541,18
100.233,18
102.09468,17
185.9386,21
222.28197,18
334.80728,20
412.81738,21
412.89413,30
412.94891,21
464.30188,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
51.93687,13
52.59364,13
54.57798,12
56.2813,12
56.6231,13
65.72917,14
69.36668,13
72.36887,14
76.25515,16
92.41166,13
100.15192,12
134.11557,14
213.33481,13
325.33014,14
412.53348,15
412.6376,22
482.29456,1000

Name: TAUROCHENODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
66.54954,19
67.43237,18
74.32974,20
81.43818,16
81.7958,17
93.93746,18
101.40498,18
118.76159,21
159.18988,19
161.20255,21
207.85959,18
413.16815,25
413.22427,27
498.28998,1000

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 498.2894832
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
66.54954,19
67.43237,18
74.32974,20
81.43818,16
81.7958,17
93.93746,18
101.40498,18
118.76159,21
159.18988,19
161.20255,21
207.85959,18
413.16815,25
413.22427,27
498.28998,1000

Name: TAUROCHOLIC ACID
Precursor_mz: 514.2843978
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
54.90742,23
55.41497,22
58.2694,26
72.77024,28
73.75226,25
78.4669,28
103.5026,32
120.27103,26
141.36548,23
258.03192,26
324.99686,27
376.77295,23
412.74371,30
412.80228,41
514.28461,1000

Name: COENZYME A
Precursor_mz: 766.107933
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Formula: C21H36N7O16P3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 88
107.03636,7
134.04716,266
135.05057,11
158.92535,357
174.98042,32
176.93581,31
191.01199,8
192.99068,7
208.03812,27
214.01332,6
242.98373,10
254.94643,13
260.99353,15
269.99307,6
270.97717,32
272.95734,203
273.96014,10
290.96658,14
305.09094,6
321.06909,8
328.04541,148
329.04889,11
334.9111,6
337.06454,5
339.07834,222
346.05591,51
352.92343,12
357.0896,36
401.03448,44
408.0116,621
409.01471,42
410.0162,9
418.53824,8
419.04498,347
426.02249,284
427.02527,22
437.05502,71
437.11755,6
485.12851,20
486.13684,15
487.13007,12
487.97879,36
488.98141,5
495.11667,7
499.01303,6
505.99045,20
510.07791,21
533.07672,8
552.08813,11
552.58435,7
565.10175,5
591.57281,5
592.06909,21
592.5722,18
597.18359,8
598.18555,7
599.18347,6
601.0752,5
601.57703,5
615.18903,14
616.19702,17
617.19366,8
618.04266,18
631.05499,44
649.08801,9
649.58337,13
668.13153,28
677.15057,26
678.15082,27
679.14935,22
686.14276,155
689.07556,6
689.57227,5
695.15686,20
696.16266,22
697.16077,19
698.07367,23
698.57556,28
716.61646,33
717.11261,48
725.6189,5
726.11713,7
748.10217,32
757.10742,18
758.12109,12
759.11487,9
765.60602,67
766.10864,1000

Name: N-ACETYLTRYPTOPHAN
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
58.02955,75
70.02979,84
72.00893,7
72.0454,49
74.02475,673
98.01817,8
98.0248,116
116.03536,144
116.05024,138
130.06622,11
142.06625,25
159.09296,64
183.09236,13
186.05653,17
201.10347,75
203.08266,1000
245.09311,609

Name: NICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
58.83211,5
64.21829,6
64.80857,6
68.52031,5
78.03491,1000
80.07496,5
90.15524,6
122.02469,284

Name: 3,5-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
SMILES: C1=C(C=C(C=C1O)O)C(=O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
65.03957,6
109.02943,1000
153.0193,178

Name: AMINOADIPIC ACID
Precursor_mz: 160.0615318
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
62.54126,16
69.56908,14
85.77303,18
96.03936,15
96.04538,92
96.22104,16
98.06133,153
103.96607,15
107.41401,18
116.05067,63
116.07166,1000
142.05092,982
142.0843,16
160.0614,693

Name: GUANIDINEACETIC ACID
Precursor_mz: 116.0465505
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
54.9141,18
55.02987,37
61.88569,25
67.36292,20
74.02477,1000
103.11074,23

Name: SEROTONIN
Precursor_mz: 175.087687
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
131.03755,659
144.04512,19
145.05336,49
146.06117,39
147.09229,9
156.94287,5
158.0611,7
159.03313,11
175.0876,1000

Name: THEOPHYLLINE
Precursor_mz: 179.0574495
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
122.03593,46
164.03404,158
179.05745,1000

Name: 5-METHOXYTRYPTAMINE
Precursor_mz: 189.1033371
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CCN
Formula: C11H14N2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
144.04533,157
174.07977,1000
189.10332,232

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
58.02961,154
130.06602,17
131.03769,60
144.04546,5
145.05275,5
146.0612,27
157.05296,11
158.06108,643
175.08757,16
199.08606,5
217.09828,1000

Name: TRYPTOPHAN ETHYL ESTER
Precursor_mz: 231.1139018
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DABYEOZXRSTEGL-NSHDSACASA-N
SMILES: CCOC(=O)C(CC1=CNC2=CC=CC=C21)N
Formula: C13H16N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
56.01412,10
60.00898,16
66.11134,6
72.009,22
76.78288,6
79.88998,7
80.8458,6
88.00402,30
97.67175,6
102.05611,37
116.05063,7
129.05841,76
130.06615,348
161.04874,8
185.07173,18
231.11398,1000

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 292.1037906
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
55.01863,32
58.02956,27
59.0136,17
83.01386,91
83.01949,5
89.02444,1000
142.05092,93
142.0634,5

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
50.67485,5
58.21506,7
59.12626,5
59.7578,5
63.60951,6
65.61205,5
65.73083,5
70.09769,6
73.47289,6
84.04553,197
85.93016,5
102.05605,1000

Name: 2-HYDROXY-4-METHYLPENTANOIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LVRFTAZAXQPQHI-UHFFFAOYSA-N
SMILES: CC(C)CC(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
59.62889,6
69.03455,45
85.06591,1000
113.06061,38
129.05559,16
131.07132,808

Name: COPROPORPHYRIN III
Precursor_mz: 653.2616882
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNBNKCLBGTWWSD-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O
Formula: C36H38N4O8
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 61
106.06618,66
108.08187,13
118.06631,5
120.08181,45
132.08179,11
134.09691,5
146.09785,6
152.07164,15
223.12407,20
225.13965,50
227.15541,11
235.12404,10
237.13985,60
239.15541,49
249.13933,7
251.15515,21
253.17053,7
265.17096,7
271.14627,8
342.19809,21
344.21326,50
354.19745,14
356.21378,63
358.22891,71
368.21411,22
370.23004,31
384.25308,6
388.20331,11
402.21866,10
433.24054,10
434.24799,13
446.24872,11
447.2561,35
448.26559,7
449.27124,24
461.27139,39
462.27975,52
474.24258,5
475.24646,7
477.30225,256
478.23651,8
488.25916,7
490.23807,6
491.24368,10
493.26099,12
503.28192,25
505.26193,16
506.26874,54
521.29224,324
522.2973,6
532.24744,7
547.27209,65
550.25891,104
565.28247,319
566.28748,5
576.23846,6
591.2619,48
594.24976,34
609.2724,344
635.25031,7
653.26263,1000

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
58.93897,23
74.23331,20
75.91793,19
77.6537,26
78.12264,20
101.72428,26
103.05539,1000
119.05074,45
137.18475,25
147.04524,739

Name: PHENYLACETIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
65.03964,5
79.05531,19
81.03477,9
91.05533,229
93.03458,78
105.03451,6
106.04213,23
107.0502,905
117.03452,10
134.03729,48
135.04512,1000

Name: N-OMEGA-METHYLTRYPTAMINE
Precursor_mz: 173.1084225
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: CNCCC1=CNC2=CC=CC=C21
Formula: C11H14N2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
129.05846,90
130.06593,17
173.10835,1000

Name: INDOLEACETIC ACID
Precursor_mz: 174.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
52.08729,37
61.00065,33
78.6584,33
95.81815,38
103.22908,36
128.05037,90
130.06618,1000
174.05641,536

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
54.23299,5
56.01393,8
56.92872,5
64.53538,6
77.03961,43
102.0349,9
120.93891,6
132.04565,19
134.06111,1000
145.23091,6
148.04015,7
160.04106,10
175.01727,7
177.6683,6
178.05095,643

Name: HIPPURIC ACID
Precursor_mz: 178.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
54.23299,5
56.01393,8
56.92872,5
64.53538,6
77.03961,43
102.0349,9
120.93891,6
132.04565,19
134.06111,1000
145.23091,6
148.04015,7
160.04106,10
175.01727,7
177.6683,6
178.05095,643

Name: 3-(4-HYDROXYPHENYL)PYRUVIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
107.05014,7
134.03726,9
135.04515,1000
179.03503,241

Name: INDOLEPROPIONIC ACID
Precursor_mz: 188.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
59.01363,1000
65.11326,6
70.23534,5
116.05055,509
120.83674,5
142.05356,13
142.06612,224
144.08177,187
151.66299,6
173.85408,6
188.07167,706

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
89.03979,6
117.03455,75
134.03729,1000
137.02437,7
149.06068,84
178.02713,100
193.05054,161

Name: FERULIC ACID
Precursor_mz: 193.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
89.03979,6
117.03455,75
134.03729,1000
137.02437,7
149.06068,84
178.02713,100
193.05054,161

Name: INDOLEPYRUVIC ACID
Precursor_mz: 202.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
Formula: C11H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
61.24475,26
61.51332,25
72.993,132
101.30437,29
116.05054,300
117.1736,29
128.0504,154
129.32477,32
129.33749,32
130.06595,101
142.06584,302
144.04552,97
158.06108,1000
162.05656,48
172.04027,96
186.05583,484

Name: INDOLELACTIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
72.99312,91
75.00876,10
116.05052,170
128.05055,65
130.06615,67
132.04552,8
142.06618,165
144.04596,8
158.06108,673
186.05602,343
204.0666,1000

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
72.11345,7
77.9221,6
79.0552,8
79.50124,5
81.03458,23
93.03453,31
95.01369,10
98.69659,8
105.03448,11
106.04242,41
107.05021,1000
108.0216,16
109.02892,8
121.02959,28
122.03699,7
123.04504,117
151.04002,426

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
79.05534,15
81.03439,23
91.0191,6
93.03461,35
94.03804,8
95.01417,11
95.04984,5
105.03444,14
106.04238,45
107.05022,1000
108.0214,11
109.02934,17
121.02917,29
123.04538,47
151.04005,406

Name: HYDROXYPHENYLLACTIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVGVDSSUAVXRDY-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
59.01363,51
72.99307,116
93.03452,14
107.0502,14
109.02931,26
109.06576,23
119.05009,388
121.02956,24
122.03716,5
134.03696,17
135.04507,523
137.06071,158
163.04004,1000
181.0506,699

Name: 3-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NMHMNPHRMNGLLB-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCC(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.9931,111
91.05534,8
103.05534,135
119.05016,154
147.04509,1000
165.05563,310

Name: 2-HYDROXY-4-METHYLPENTANOIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LVRFTAZAXQPQHI-UHFFFAOYSA-N
SMILES: CC(C)CC(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
69.03452,47
76.07957,5
85.01941,6
85.06588,1000
113.06055,30
129.056,23
131.07126,831

Name: CIS-CAFFEIC ACID
Precursor_mz: 179.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Formula: C9H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
107.05032,6
134.03725,11
135.0451,1000
179.035,245

Name: METHYL 4-HYDROXYPHENYLACETATE
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XGDZEDRBLVIUMX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CC=C(C=C1)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
77.03977,44
95.05036,17
103.84827,5
105.03458,259
106.04242,392
107.05022,661
108.02147,6
116.72998,6
121.06575,13
123.04515,543
133.02995,28
137.06097,67
150.03206,7
165.05569,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
59.71488,9
86.00434,8
92.05063,1000
96.2247,8
100.50365,7
136.04033,453

Name: CROTONIC ACID
Precursor_mz: 85.02950343
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LDHQCZJRKDOVOX-NSCUHMNNSA-N
SMILES: CC=CC(=O)O
Formula: C4H6O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
50.38643,7
53.93149,8
59.47866,8
67.03354,8
77.96422,8
82.53409,13
85.02953,1000

Name: TIGLIC ACID
Precursor_mz: 99.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N
SMILES: CC=C(C)C(=O)O
Formula: C5H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
57.23252,14
62.98504,14
66.30666,12
68.10294,13
69.14446,13
72.39132,15
84.05796,14
85.37568,15
90.92566,14
99.04521,1000

Name: 3-HYDROXYISOVALERIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N
SMILES: CC(C)(CC(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
57.46886,7
67.09129,6
71.05026,1000
84.53651,5
99.0452,9
115.04036,26
117.05576,998

Name: 3-HYDROXYISOVALERIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N
SMILES: CC(C)(CC(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
57.46886,7
67.09129,6
71.05026,1000
84.53651,5
99.0452,9
115.04036,26
117.05576,998

Name: PYROGALLOL
Precursor_mz: 125.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)O)O
Formula: C6H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
69.0346,35
79.01891,19
81.03465,44
95.01396,5
97.02954,45
107.01387,13
125.0244,1000

Name: 4-NITROPHENOL
Precursor_mz: 138.019667
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Formula: C6H5NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
108.02168,326
138.01961,1000

Name: THYMOL
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)C(C)C)O
Formula: C10H14O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
133.06592,16
149.09712,1000

Name: 2,4-DICHLOROPHENOL
Precursor_mz: 160.9566441
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1Cl)Cl)O
Formula: C6H4Cl2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
89.00318,6
124.97994,169
160.95667,1000

Name: P-TOLUENESULFONIC ACID
Precursor_mz: 171.0121391
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
Formula: C7H8O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
79.95743,40
107.05029,75
171.01228,1000

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
102.05605,1000

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
51.05941,22
52.00218,22
53.65571,21
91.05544,215
92.52863,24
96.13076,26
103.0554,1000
120.65565,26
135.04509,81
147.04477,79

Name: ALPHA-HYDROXYGLUTARIC ACID
Precursor_mz: 147.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HWXBTNAVRSUOJR-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)O
Formula: C5H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
50.1432,5
57.03439,90
62.29385,5
76.42889,5
78.35224,5
85.02955,308
94.81154,6
101.02441,245
103.0401,177
118.95645,6
123.2215,6
129.01935,1000
147.02991,112

Name: SALICYLAMIDE
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.0191,50
93.03459,178
118.02985,591
136.04034,1000

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 153.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
95.01376,19
108.02177,42
109.02949,56
123.00855,9
137.02441,24
138.03226,1000
153.05573,420

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 164.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
91.04278,231
92.05063,157
94.03026,7
135.03264,1000
136.04036,275
164.07178,758

Name: TROPIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CO)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.99313,114
91.05534,8
103.05538,120
119.05022,156
147.04518,1000
165.05574,306

Name: TRICARBALLYLIC ACID
Precursor_mz: 175.024812
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)C(=O)O)C(=O)O
Formula: C6H8O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
69.03459,183
71.01384,27
85.02956,7
87.04517,177
113.02444,186
115.00358,10
131.03487,58
157.01421,1000
175.0248,96

Name: ALPHA-LIPOIC ACID
Precursor_mz: 205.0362457
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGBQKNBQESQNJD-SSDOTTSWSA-N
SMILES: C1CSSC1CCCCC(=O)O
Formula: C8H14O2S2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
52.63045,5
57.36627,5
58.99583,23
59.01377,7
63.94461,193
64.95242,525
72.00387,15
74.00126,6
79.75224,5
93.07098,181
99.02746,7
107.44234,8
127.05865,460
137.06078,25
139.07632,26
159.04852,49
171.04855,1000
205.03691,13

Name: BUTYLATED HYDROXYTOLUENE
Precursor_mz: 219.1754394
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Formula: C15H24O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
219.17554,1000

Name: MYRICETIN
Precursor_mz: 317.0302913
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Formula: C15H10O8
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
63.02396,7
65.00327,19
83.01389,10
107.01385,55
109.02944,32
125.02425,14
137.0244,215
151.00365,372
163.00359,9
165.01897,13
178.99866,335
190.99881,6
192.00632,25
193.01474,18
227.0359,6
245.04424,5
271.02512,12
289.035,8
317.03027,1000

Name: BETA-LACTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 25
53.26802,21
59.0136,348
59.14296,20
59.38971,17
69.03482,20
71.01385,565
71.01815,34
73.02945,1000
81.03471,55
83.01386,219
85.02968,42
87.00896,40
89.02444,287
95.01407,47
97.02945,626
101.02437,884
113.02458,191
115.04002,111
119.03523,34
125.02424,50
135.07903,21
143.03488,94
148.52489,21
161.04562,494
179.0563,48

Name: VALSARTAN
Precursor_mz: 434.2197638
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Formula: C24H29N5O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 39
62.517,8
67.57458,8
78.32582,9
85.32234,9
89.11202,11
91.769,9
95.8235,9
99.08136,10
100.07719,25
101.06094,43
116.07174,305
125.09715,12
141.12854,69
156.13921,89
164.06308,18
165.07068,12
178.07877,124
179.08673,1000
180.34497,9
186.88863,10
192.08228,166
195.08104,9
206.08429,11
207.09244,23
234.13084,9
235.09921,65
248.14479,19
262.46558,9
276.14935,70
294.15073,15
302.47552,9
304.15646,119
307.14532,73
332.20132,16
350.16241,431
391.20413,64
413.77798,12
413.84155,18
434.22,253

Name: 4-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YHXHKYRQLYQUIH-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(C(=O)O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
61.72153,8
61.99661,8
67.58482,9
69.52743,9
71.51016,10
96.69908,9
98.42791,11
121.02936,95
122.91896,10
123.04516,163
167.03497,1000

Name: N-ACETYL-GALACTOSAMINE
Precursor_mz: 220.0826612
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
55.01856,22
58.42559,21
59.01366,987
69.18038,25
71.01387,221
75.34641,22
82.02999,52
83.01378,38
89.02438,155
100.03298,50
100.04047,1000
101.02438,321
103.69853,24
119.03483,51
120.37582,22
123.8203,25
150.05585,58
164.03389,26

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
50.32656,26
55.84327,27
58.99755,31
63.39268,23
63.91051,26
67.05517,193
70.27586,30
83.05048,50
90.48438,27
104.98961,34
107.43205,39
111.04517,1000

Name: SORBIC ACID
Precursor_mz: 111.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
50.32656,26
55.84327,27
58.99755,31
63.39268,23
63.91051,26
67.05517,193
70.27586,30
83.05048,50
90.48438,27
104.98961,34
107.43205,39
111.04517,1000

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
59.00097,6
64.56859,5
72.0457,7
74.02479,1000
77.97485,6
80.19511,5
83.27195,6
95.56497,6
98.06112,8
100.07685,91
116.59807,6
119.82421,5
120.73726,6
144.0668,92

Name: N-BUTYRYLGLYCINE
Precursor_mz: 144.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WPSSBBPLVMTKRN-UHFFFAOYSA-N
SMILES: CCCC(=O)NCC(=O)O
Formula: C6H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
59.00097,6
64.56859,5
72.0457,7
74.02479,1000
77.97485,6
80.19511,5
83.27195,6
95.56497,6
98.06112,8
100.07685,91
116.59807,6
119.82421,5
120.73726,6
144.0668,92

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 158.1186528
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
158.11862,1000

Name: PHTHALIC ACID
Precursor_mz: 165.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Formula: C8H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
77.03971,70
121.02949,1000
165.0193,104

Name: SYNEPHRINE
Precursor_mz: 166.0873527
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
93.03465,110
106.04241,97
107.05035,7
122.03298,5
123.0452,6
133.05333,114
146.06139,20
148.07684,1000
166.08742,7

Name: 3-CHLORO-TYROSINE
Precursor_mz: 214.0276449
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
72.00914,191
89.03956,15
107.05025,6
117.03457,367
126.99561,75
134.06117,116
140.00352,70
141.01152,7
148.11369,6
153.01126,342
160.03987,11
196.01788,7
197.00113,1000
214.02777,892

Name: RESVERATROL
Precursor_mz: 227.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
119.04987,6
141.07101,12
143.05014,65
157.06584,30
159.08162,48
181.06625,13
182.07434,15
183.08171,54
185.06082,184
225.05603,7
227.07152,1000

Name: PROCAINAMIDE
Precursor_mz: 234.1611863
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: REQCZEXYDRLIBE-UHFFFAOYSA-N
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
Formula: C13H21N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
92.05061,204
113.07199,7
135.0562,25
161.07216,33
206.13002,67
234.16127,1000

Name: ALPHA-ARBUTIN
Precursor_mz: 271.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJRNKVDFDLYUGJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
Formula: C12H16O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
59.01365,20
71.01387,47
73.0295,8
83.0141,7
85.02941,17
89.02437,5
95.01387,9
101.02444,35
107.05016,10
108.02173,1000
109.02944,378
113.02446,19
121.02939,21
123.04521,58
133.0296,20
134.03734,6
135.04538,10
151.04008,107
163.04022,39
193.05064,6
271.08234,33

Name: ESCULIN
Precursor_mz: 339.0721561
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Formula: C15H16O9
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
133.0294,12
176.01128,5
177.01936,1000
339.07224,87

Name: SUCRALOSE
Precursor_mz: 395.0072746
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BAQAVOSOZGMPRM-UHFFFAOYSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O
Formula: C12H19Cl3O8
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
52.59344,728
58.45804,715
69.95762,752
71.53831,741
72.9353,762
76.26289,786
82.07545,644
84.93659,799
92.42773,770
105.21659,719
112.85413,699
117.09337,707
134.14816,876
209.81114,760
359.03308,1000
382.24286,886

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSIDE
Precursor_mz: 257.0891436
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RTRQQBHATOEIAF-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N
Formula: C9H14N4O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
107.03642,7
108.02025,15
125.04686,1000
257.08948,14

Name: GLUCOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
59.01365,1000
62.10846,15
68.42506,15
69.36777,14
71.01385,762
73.02974,14
80.72344,14
83.0137,20
85.02956,108
87.00893,21
89.02454,339
90.07474,15
95.01407,47
96.80424,17
97.00435,34
101.02453,147
113.02438,119
119.03507,43
119.2093,18
137.99153,20

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 135.0563869
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
51.62049,7
52.09522,7
64.25078,6
78.03493,1000
90.15278,10
105.25196,8
122.02447,18
135.05641,336

Name: 4-HYDROXYCYCLOHEXANECARBOXYLIC ACID
Precursor_mz: 143.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCFRWBBJISAZNK-UHFFFAOYSA-N
SMILES: C1CC(CCC1C(=O)O)O
Formula: C7H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
97.0659,55
125.06068,54
141.05559,23
143.0713,1000

Name: ALLANTOIC ACID
Precursor_mz: 175.0472788
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
72.00912,139
89.03569,1000
115.01488,57
132.04144,316

Name: 5-PHENYLVALERIC ACID
Precursor_mz: 177.0921037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
Formula: C11H14O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
157.06628,8
159.08153,395
177.09213,1000

Name: PROPYLPARABEN
Precursor_mz: 179.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
Formula: C10H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
92.02679,156
93.03458,174
95.01392,12
108.02168,12
136.01654,261
137.02435,316
179.07137,1000

Name: CAPRYLOYL GLYCINE
Precursor_mz: 200.1292175
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
74.02477,1000
156.1393,59
200.12933,207

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
68.20385,13
72.97133,14
80.05056,89
82.13813,14
96.04536,122
98.06105,41
102.02966,14
108.045,17
111.04519,18
122.06096,29
124.04034,802
125.0264,28
125.03558,771
132.03041,21
142.05099,61
154.0509,51
167.04625,777
169.93634,15
214.0732,88
222.26485,16
257.07819,1000

Name: 5-METHYLURIDINE
Precursor_mz: 257.0779102
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DWRXFEITVBNRMK-JXOAFFINSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Formula: C10H14N2O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
68.20385,13
72.97133,14
80.05056,89
82.13813,14
96.04536,122
98.06105,41
102.02966,14
108.045,17
111.04519,18
122.06096,29
124.04034,802
125.0264,28
125.03558,771
132.03041,21
142.05099,61
154.0509,51
167.04625,777
169.93634,15
214.0732,88
222.26485,16
257.07819,1000

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 111
52.78531,9
58.32295,7
59.01365,131
59.7818,9
69.03458,30
71.01385,273
72.25237,8
72.99303,15
73.0295,1000
73.06379,9
74.02482,43
75.00877,15
79.01894,12
81.03453,57
83.01391,216
85.02947,56
86.02474,24
87.00877,601
89.02473,10
93.03461,13
95.014,18
95.05004,11
97.02953,548
98.02441,9
99.04558,17
100.04044,13
100.9655,10
101.02439,924
108.04507,10
109.02992,12
111.00855,13
111.04493,13
113.02444,92
115.03984,104
116.53519,8
120.04565,16
121.02968,18
122.06065,13
123.04502,122
125.02449,72
126.05605,22
127.04038,16
131.03525,8
133.05057,17
134.06061,17
136.04063,23
138.05629,48
139.04016,34
141.05577,148
143.03491,69
148.07597,8
150.05595,127
150.09227,7
152.03606,9
152.07182,16
154.05103,17
156.0668,33
160.0769,17
161.04556,780
162.05579,38
162.0921,10
162.27142,8
164.07185,26
165.05571,17
166.08754,20
168.06622,35
171.06638,69
174.07727,34
176.07176,19
178.08736,71
180.06659,70
182.08275,52
183.06581,7
186.07657,16
190.08234,8
192.06683,50
194.08218,29
195.06642,67
198.07745,30
201.07753,10
204.06732,26
206.08234,59
210.07808,18
212.09406,9
213.07663,13
216.08778,506
218.08107,7
221.06773,20
222.07762,46
224.09288,59
231.08742,22
236.09264,9
240.08859,26
242.10371,328
246.09848,213
246.12627,13
248.09416,11
258.09848,127
260.11423,97
266.10425,9
276.10925,99
284.1138,13
302.12439,55
308.11392,15
320.13577,70
326.12573,23
344.13373,47
362.14597,397
404.15488,58
413.38861,12
524.20135,13

Name: ACARBOSE
Precursor_mz: 644.2407375
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 111
52.78531,9
58.32295,7
59.01365,131
59.7818,9
69.03458,30
71.01385,273
72.25237,8
72.99303,15
73.0295,1000
73.06379,9
74.02482,43
75.00877,15
79.01894,12
81.03453,57
83.01391,216
85.02947,56
86.02474,24
87.00877,601
89.02473,10
93.03461,13
95.014,18
95.05004,11
97.02953,548
98.02441,9
99.04558,17
100.04044,13
100.9655,10
101.02439,924
108.04507,10
109.02992,12
111.00855,13
111.04493,13
113.02444,92
115.03984,104
116.53519,8
120.04565,16
121.02968,18
122.06065,13
123.04502,122
125.02449,72
126.05605,22
127.04038,16
131.03525,8
133.05057,17
134.06061,17
136.04063,23
138.05629,48
139.04016,34
141.05577,148
143.03491,69
148.07597,8
150.05595,127
150.09227,7
152.03606,9
152.07182,16
154.05103,17
156.0668,33
160.0769,17
161.04556,780
162.05579,38
162.0921,10
162.27142,8
164.07185,26
165.05571,17
166.08754,20
168.06622,35
171.06638,69
174.07727,34
176.07176,19
178.08736,71
180.06659,70
182.08275,52
183.06581,7
186.07657,16
190.08234,8
192.06683,50
194.08218,29
195.06642,67
198.07745,30
201.07753,10
204.06732,26
206.08234,59
210.07808,18
212.09406,9
213.07663,13
216.08778,506
218.08107,7
221.06773,20
222.07762,46
224.09288,59
231.08742,22
236.09264,9
240.08859,26
242.10371,328
246.09848,213
246.12627,13
248.09416,11
258.09848,127
260.11423,97
266.10425,9
276.10925,99
284.1138,13
302.12439,55
308.11392,15
320.13577,70
326.12573,23
344.13373,47
362.14597,397
404.15488,58
413.38861,12
524.20135,13

Name: N-METHYLTYRAMINE
Precursor_mz: 150.092438
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
SMILES: CNCCC1=CC=C(C=C1)O
Formula: C9H13NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
106.04244,474
107.05044,11
108.02174,16
150.09244,1000

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
91.05534,6
93.03467,7
106.04246,59
107.05029,9
119.05016,516
121.02952,10
121.06581,1000
165.05563,159

Name: PROLINE
Precursor_mz: 114.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
66.0349,24
86.02462,10
112.04066,7
114.05602,1000

Name: GULOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QRXFDPRISA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
53.63563,15
55.44279,14
56.99554,73
59.01363,1000
59.19619,15
59.93483,15
71.01385,409
83.01386,21
85.02934,50
89.02449,287
92.02663,30
93.03446,52
95.01359,23
101.02441,260
113.02429,106
119.035,33
122.96748,136
128.12718,20
134.8707,19
136.01625,77
137.02425,111
157.24922,18

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
57.21696,62
58.64095,71
59.01371,1000
71.01389,625
77.18092,78
89.02455,238
103.03796,80
118.18092,75
121.02953,329
149.0235,129
149.04648,125

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PYMYPHUHKUWMLA-WDCZJNDASA-N
SMILES: C(C(C(C(C=O)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
57.21696,62
58.64095,71
59.01371,1000
71.01389,625
77.18092,78
89.02455,238
103.03796,80
118.18092,75
121.02953,329
149.0235,129
149.04648,125

Name: 3-INDOLEACETONITRILE
Precursor_mz: 155.0614723
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
Formula: C10H8N2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
51.25613,383
54.34249,335
70.11742,336
70.99523,314
71.21346,327
71.766,355
77.64097,387
105.38759,408
140.36942,408
155.06189,1000

Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QVWAEZJXDYOKEH-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
91.05534,6
93.03467,7
106.04246,59
107.05029,9
119.05016,516
121.02952,10
121.06581,1000
165.05563,159

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
81.03452,35
83.01387,1000
123.04514,345
167.03493,70

Name: DEHYDROACETIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PGRHXDWITVMQBC-UHFFFAOYSA-N
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
81.03452,35
83.01387,1000
123.04514,345
167.03493,70

Name: 5-KETO-GLUCONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IZSRJDGCGRAUAR-UHFFFAOYSA-N
SMILES: C(C(=O)C(C(C(C(=O)O)O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
57.03439,32
59.01363,723
59.38635,9
60.97555,8
67.08492,9
67.94866,8
68.49261,8
69.03447,12
71.01388,475
72.99312,1000
73.0295,332
83.01407,36
85.02953,476
89.02446,301
95.01382,59
99.00869,45
101.02441,407
103.00379,164
103.03996,18
111.22785,9
113.02443,714
121.16486,9
131.03485,115
133.01428,17
149.04529,16
157.01419,39
163.0255,19
175.02481,22
193.03548,167

Name: SALICIN
Precursor_mz: 285.0979769
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Formula: C13H18O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
84.00092,5
93.03465,19
110.00439,6
120.1097,5
121.01952,10
121.02957,234
123.04522,1000
198.34418,6

Name: ASPARTAME
Precursor_mz: 293.1142957
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 41
70.0298,157
81.02202,40
81.04591,52
86.02478,16
91.05521,37
95.02509,19
96.00917,29
97.04075,83
98.02476,36
109.01669,25
111.01974,8
113.03566,39
116.05038,7
118.06623,19
124.02763,11
125.03542,48
126.04341,155
132.08197,14
146.06111,440
147.04553,7
148.07634,5
156.08186,10
157.07719,27
172.07674,16
173.10834,121
174.05586,127
174.09198,23
175.08759,35
189.10349,15
199.08771,74
200.07176,1000
201.06699,36
215.08385,6
217.09824,364
233.09341,8
243.05159,6
243.07736,46
244.06183,7
261.0881,482
275.10355,55
293.11401,45

Name: PHLORIDZIN
Precursor_mz: 435.129671
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Formula: C21H24O10
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
81.03448,6
93.03454,18
119.04996,19
123.04512,71
125.02439,73
149.02391,9
167.03493,661
179.01895,6
179.03508,54
191.03549,9
273.07697,1000
412.91107,6
412.97296,7

Name: METHYL VANILLATE
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
107.01378,40
151.00366,144
166.0271,1000
181.05069,167

Name: LACTIC ACID
Precursor_mz: 89.02441805
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JVTAAEKCZFNVCJ-UWTATZPHSA-N
SMILES: CC(C(=O)O)O
Formula: C3H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
71.01379,29
87.00875,22
89.02444,1000

Name: CARVONE
Precursor_mz: 149.0971891
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
60.10168,7
60.71388,7
79.05546,19
86.00481,7
89.44754,7
94.04257,46
99.50105,7
106.0424,8
107.0503,51
108.02165,44
121.02971,13
121.0655,12
129.07079,14
131.08664,113
133.06581,281
133.07735,15
134.07372,202
147.08168,140
148.0522,31
149.01007,8
149.05624,519
149.09712,1000

Name: ISOEUGENOL
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
SMILES: CC=CC1=CC(=C(C=C1)O)OC
Formula: C10H12O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
148.05298,1000
163.07651,59

Name: IBUPROFEN
Precursor_mz: 205.1234038
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
Formula: C13H18O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
51.18003,110
53.76268,100
58.68866,98
65.99935,107
67.48397,98
68.82358,115
69.7702,100
107.53954,117
141.28621,126
159.11804,1000
167.65384,124

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 256.095548
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
78.95908,720
96.96951,25
125.00095,7
152.99588,257
167.01173,7
171.00642,171
182.05876,572
256.09573,1000

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 513.198372
Precursor_type: [2M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUHOQUVVVLNYQR-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
78.95907,234
96.96968,7
110.9849,12
152.99625,5
171.00644,1000
185.02208,56
428.11111,14

Name: ESTRIOL
Precursor_mz: 287.1652686
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
287.16541,1000

Name: FAMOTIDINE
Precursor_mz: 336.0376598
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
57.97551,60
77.96553,236
78.97335,7
83.03653,17
94.99211,1000
103.03334,6
111.00224,99
113.01774,5
144.98988,12
148.01866,511
155.03961,5
169.98528,12
187.01186,343
215.04224,6
240.03809,31
257.06516,10

Name: TERPINEN-4-OL
Precursor_mz: 153.1284892
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N
SMILES: CC1=CCC(CC1)(C(C)C)O
Formula: C10H18O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
82.38292,12
85.61469,13
89.00285,16
89.09183,12
97.02927,34
97.37125,12
98.47056,12
109.00848,1000
109.0659,20
120.97668,15
122.07397,32
133.00931,692
138.03171,16
138.98694,19
151.11252,72
153.00046,15
153.0159,157
153.05569,15
153.12854,457

Name: 4-ETHYLOCTANOIC ACID
Precursor_mz: 171.1390539
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PWKJMPFEQOHBAC-UHFFFAOYSA-N
SMILES: CCCCC(CC)CCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
171.13911,1000

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
50.33589,18
53.36087,15
53.70895,17
62.32657,19
64.49834,20
79.09529,22
114.99086,20
119.05015,447
121.0659,642
124.21522,18
146.1655,20
147.6315,18
165.05562,1000

Name: MALIC ACID
Precursor_mz: 133.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJEPYKJPYRNKOW-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)O)C(=O)O
Formula: C4H6O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
71.01385,387
72.99312,69
87.00863,9
89.02438,58
115.00364,1000
133.01424,275

Name: ALPHA-AMINOBUTYRIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
102.05607,1000

Name: 3-PHENYLLACTIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
50.33589,18
53.36087,15
53.70895,17
62.32657,19
64.49834,20
79.09529,22
114.99086,20
119.05015,447
121.0659,642
124.21522,18
146.1655,20
147.6315,18
165.05562,1000

Name: LEVULINIC ACID
Precursor_mz: 115.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
SMILES: CC(=O)CCC(=O)O
Formula: C5H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
50.98972,6
51.98396,7
56.23565,7
57.09089,8
69.03459,26
71.01379,69
71.05025,1000
97.02953,255
97.03661,12
97.31951,7
100.23019,13
102.54786,8
115.04004,495

Name: ETHOSUXIMIDE
Precursor_mz: 140.0717026
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
SMILES: CCC1(CC(=O)NC1=O)C
Formula: C7H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
140.0717,1000

Name: PANTOTHENIC ACID
Precursor_mz: 218.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
Formula: C9H17NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
59.01357,17
71.01388,68
71.05028,45
88.04043,1000
99.04527,15
116.03541,6
116.07163,9
129.05609,8
146.08226,384
218.10349,183

Name: BETA-N-ACETYLGLUCOSAMINE
Precursor_mz: 256.0593392
Precursor_type: [M+Cl]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
Formula: C8H15NO6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
59.01373,211
71.01398,76
78.31135,51
80.09383,44
83.01421,64
89.02453,102
99.75189,50
100.04053,152
101.02433,390
119.03497,394
256.0592,1000

Name: KETOPROFEN
Precursor_mz: 253.0870183
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
77.62608,46
87.26217,47
98.7375,48
106.30454,49
171.85542,53
178.20367,54
197.06075,1000
197.08083,60
209.09761,513
253.08502,49

Name: DEXCHLORPHENIRAMINE
Precursor_mz: 273.1164003
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SOYKEARSMXGVTM-HNNXBMFYSA-N
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
Formula: C16H19ClN2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
51.50975,14
59.42764,13
61.66369,12
70.87467,13
76.60359,14
77.46704,14
106.00616,15
188.93919,26
210.38876,15
228.05853,34
273.11655,1000

Name: FLUOXETINE
Precursor_mz: 308.1267729
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
Formula: C17H18F3NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
84.0456,17
96.95997,18
103.05521,27
119.05026,1000
131.0502,94
133.06572,9
145.02713,469
159.04268,10
162.09256,416
174.0535,7
187.03777,17
189.01715,25
230.0798,9

Name: VERAPAMIL
Precursor_mz: 453.2758817
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
Formula: C27H38N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
65.22338,364
92.075,355
110.50999,376
177.61792,371
196.19417,422
201.07956,867
203.09508,613
216.10283,1000
232.12053,459
259.8508,421
264.38986,380
293.11053,393
293.96497,421
413.04404,575
413.1012,723
423.22708,463

Name: NADH
Precursor_mz: 664.1174959
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
59.40534,6
61.17239,7
64.3403,7
68.9824,7
78.95908,1000
81.59233,8
96.96965,243
99.53413,7
101.85314,7
102.66522,7
112.39774,7
124.27559,7
134.04736,125
139.00862,8
158.92543,263
174.98083,24
176.93631,32
272.9574,72
299.04367,10
328.04581,45
346.05563,48
389.03995,11
397.02075,63
408.01151,42
489.1955,8
509.18039,8
664.11786,15

Name: GLUCURONIC ACID
Precursor_mz: 193.0353767
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Formula: C6H10O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
53.84699,9
55.01853,12
56.50593,9
57.03434,56
59.01364,729
69.03461,17
71.01384,350
72.99309,650
73.02946,358
83.01392,52
85.02952,585
87.0085,16
89.02448,158
95.0139,135
99.00854,39
101.02436,299
103.00358,176
107.05147,12
113.02441,1000
115.00377,12
118.62862,11
131.03497,139
133.01387,65
157.01375,38
163.02443,30
175.02473,17
193.03506,127

Name: 3-FUROIC ACID
Precursor_mz: 111.008768
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N
SMILES: C1=COC=C1C(=O)O
Formula: C5H4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
67.01894,1000
111.00883,98

Name: 4-HYDROXY-3-METHYLBENZOIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES: CC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
92.02686,8
108.0218,14
123.00877,7
123.04526,12
136.01654,1000
151.04004,72

Name: 2-HYDROXYOCTANOIC ACID
Precursor_mz: 159.1026684
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(C(=O)O)O
Formula: C8H16O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
111.08129,15
113.09719,1000
141.09222,29
157.08682,18
159.10262,775

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
91.05526,7
119.05019,1000
163.04015,141

Name: 3-HYDROXYCINNAMIC ACID
Precursor_mz: 163.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Formula: C9H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
91.05526,7
119.05019,1000
163.04015,141

Name: 2-PHENYLBUTYRIC ACID
Precursor_mz: 163.0764536
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
SMILES: CCC(C1=CC=CC=C1)C(=O)O
Formula: C10H12O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
64.7513,64
64.98843,66
68.994,73
74.22363,83
74.80528,78
91.48801,76
106.67603,71
108.85282,73
117.06232,112
117.07086,1000
119.04994,322
119.08665,230
124.17532,79

Name: 3-METHYLHISTIDINE
Precursor_mz: 168.0778506
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1CC(C(=O)O)N
Formula: C7H11N3O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
96.01719,5
108.02172,110
109.02502,318
111.0085,9
112.0119,18
123.00882,6
123.04521,155
124.01358,13
124.04846,1000
125.01973,16
151.05138,19
152.01152,43
153.01488,304
168.03835,413
168.07767,75

Name: 2-METHYLHIPPURIC ACID
Precursor_mz: 192.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
50.42064,5
50.57232,6
56.0139,6
68.43972,6
87.45663,5
89.38042,5
91.05535,393
96.08897,6
99.7348,5
121.27292,5
146.06203,9
148.07678,702
154.09152,6
174.05608,13
192.06673,1000

Name: EPICATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 54
55.41145,8
57.03425,10
77.46101,8
81.03458,36
82.246,8
83.01385,18
93.03452,13
94.84157,7
95.05025,34
97.02941,61
109.02947,374
121.02972,34
123.0453,126
125.02435,301
135.04543,30
137.02431,168
139.04018,39
145.02927,15
146.03737,8
149.02429,50
151.04008,154
159.04485,28
160.0526,13
161.02504,14
161.06096,126
162.03218,28
163.04021,12
164.01178,56
165.01933,76
166.02742,10
167.03537,45
175.03989,53
175.07652,32
177.056,10
179.03516,190
185.06142,12
186.06789,11
187.0403,107
188.04779,77
199.07658,14
201.092,9
202.06329,54
203.07153,375
205.05066,251
212.04829,12
217.08669,15
221.08215,47
227.07146,73
230.05879,31
231.03062,23
245.082,604
247.06331,36
271.06161,23
289.07196,1000

Name: 2-HYDROXY-4-METHYLPENTANOIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LVRFTAZAXQPQHI-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
69.03465,41
85.0659,1000
113.06087,36
129.05556,16
131.07132,718

Name: VANILLIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
65.00323,14
91.01894,173
91.02538,10
108.02169,450
109.02943,6
111.00879,7
123.04517,1000
124.01706,8
137.79837,6
148.62245,5
152.01151,614
167.03499,555

Name: LACTULOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
59.01361,269
65.1981,19
68.66997,22
69.03461,29
71.01385,480
73.02949,1000
79.01865,25
81.03451,56
83.01379,195
85.02976,37
87.00911,36
89.02449,193
92.72296,22
95.01378,43
97.02948,675
97.31162,22
98.17953,20
101.02437,936
113.02459,172
115.04003,89
125.02446,73
143.03474,83
161.04559,467
179.05638,34
190.44746,21
217.08885,23
329.13287,25

Name: AMINOMALONIC ACID
Precursor_mz: 118.0145816
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JINBYESILADKFW-UHFFFAOYSA-N
SMILES: C(C(=O)O)(C(=O)O)N
Formula: C3H5NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
57.32381,5
59.2561,5
72.00915,331
74.02477,1000
118.00591,9
118.0146,87

Name: 2-ETHYL-2-HYDROXYBUTYRIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LXVSANCQXSSLPA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
85.06592,1000
111.27057,5
113.06104,29
131.07133,524

Name: 5-HYDROXYMETHYL-2-FURANCARBOXYLIC ACID
Precursor_mz: 141.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N
SMILES: C1=C(OC(=C1)C(=O)O)CO
Formula: C6H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
57.47199,12
58.00574,38
58.6911,14
62.9566,13
67.01894,157
69.03455,769
70.76919,14
77.22012,14
79.01891,48
85.7508,12
91.85217,17
95.01355,21
97.02951,1000
98.9623,15
141.01909,38

Name: TRANEXAMIC ACID
Precursor_mz: 156.1030027
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
92.05061,27
156.01256,54
156.10294,1000

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 24
55.01868,8
57.03436,62
59.01365,167
67.01904,5
69.03453,15
71.01385,300
73.0295,145
83.01391,197
85.02956,159
89.02446,33
95.01389,28
97.02952,33
99.00887,13
101.02441,1000
103.03998,8
111.00835,16
113.02443,434
115.04041,9
119.05023,8
125.0242,24
131.03503,95
139.00371,13
143.03473,16
145.05054,18

Name: CYSTEIC ACID
Precursor_mz: 167.9972173
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
71.01384,302
80.96519,573
86.02477,161
86.03076,7
149.98636,6
150.97063,471
167.99719,1000

Name: 2-ISOPROPYLMALIC ACID
Precursor_mz: 175.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
Formula: C7H12O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
59.01382,14
85.06594,425
87.04519,6
113.06089,391
115.04008,1000
129.05585,10
131.07137,91
157.0506,115
175.06126,729

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 195.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
121.01955,7
121.02941,129
123.00832,19
136.05289,1000
138.03218,7
151.07677,7
168.04257,8

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 482.2945685
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
63.34933,11
65.48958,15
67.56251,12
104.75988,12
116.01566,14
119.772,14
125.63791,14
165.32018,11
184.51534,13
221.50194,12
352.13788,11
413.60065,27
482.2948,1000

Name: 1,5-ANHYDRO-GLUCITOL
Precursor_mz: 163.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MPCAJMNYNOGXPB-SLPGGIOYSA-N
SMILES: C1C(C(C(C(O1)CO)O)O)O
Formula: C6H12O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 32
51.48235,5
55.01864,32
57.03427,64
57.0371,7
58.00597,6
59.01367,173
59.01707,10
67.76341,5
69.03468,21
71.01386,291
73.02946,135
81.03486,9
83.01387,220
85.02952,155
85.03497,11
85.48206,6
89.02457,38
91.69846,5
95.01391,25
97.02934,37
99.00851,11
101.02441,1000
105.75542,6
111.00867,9
113.02443,430
115.04041,7
125.02461,20
131.03497,85
139.00401,14
143.03516,13
145.05045,14
163.06122,644

Name: PHENYLACETYLGLYCINE
Precursor_mz: 192.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UTYVDVLMYQPLQB-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)NCC(=O)O
Formula: C10H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
74.02477,1000
192.06651,24

Name: CINNAMIC ACID
Precursor_mz: 147.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-SREVYHEPSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
55.30407,17
59.62245,21
74.02377,21
76.45702,19
88.30811,19
98.78816,19
103.05534,1000
106.75539,18
107.49291,19
119.04984,27
128.74104,18
147.0452,628

Name: 2-HYDROXY-3-METHYLPENTANOIC ACID
Precursor_mz: 131.0713682
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RILPIWOPNGRASR-RFZPGFLSSA-N
SMILES: CCC(C)C(C(=O)O)O
Formula: C6H12O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
59.62911,6
69.03443,6
74.98666,5
78.60112,5
85.06592,1000
113.0607,12
129.05563,16
131.07133,722

Name: ISONICOTINIC ACID
Precursor_mz: 122.0247524
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: C1=CN=CC=C1C(=O)O
Formula: C6H5NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
78.03493,1000
94.02977,12
122.02473,223

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 150.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
107.03766,443
108.04558,62
132.04523,5
136.01649,11
150.05597,1000

Name: VANILLIN
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
92.02676,14
108.02163,11
136.01653,1000
151.04005,125

Name: ACESULFAME K
Precursor_mz: 161.9866526
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGCFIWIQZPHFLU-UHFFFAOYSA-N
SMILES: CC1=CC(=O)NS(=O)(=O)O1
Formula: C4H5NO4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
70.02998,10
77.96555,33
82.02988,1000
98.02474,8
161.98669,302

Name: BICINE
Precursor_mz: 162.0771819
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSVCELGFZIQNCK-UHFFFAOYSA-N
SMILES: C(CO)N(CCO)CC(=O)O
Formula: C6H13NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
56.05032,35
71.8838,7
83.03738,10
92.66727,10
98.05382,9
98.06119,277
100.07687,444
114.05607,182
116.07143,15
118.05095,36
118.08755,24
129.11317,8
144.06665,167
162.07722,1000

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 187.0724309
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
58.02963,238
59.01377,8
74.02481,6
83.0614,20
84.04552,15
101.07203,51
107.0616,7
109.04066,60
125.07202,697
126.05628,7
127.05128,1000
128.03528,150
128.04578,9
132.15187,5
143.08275,67
145.06186,781
147.54254,6
169.06195,306
170.04604,16
187.07251,431

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 298.0543383
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
79.95735,76
216.08177,6
218.09755,33
234.09267,58
298.05429,1000

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 311.1976314
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
58.0296,1000
148.72652,5
164.07176,11
165.05493,10
178.12201,5
211.07257,5
240.11288,6
265.15515,7

Name: MALTITOL
Precursor_mz: 343.1245856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
Formula: C12H24O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
57.6307,6
67.21478,6
69.77631,6
70.85159,6
83.52481,6
116.23468,6
209.36362,6
239.04503,13
242.0251,155
243.03394,9
254.09889,7
257.04883,161
265.06195,8
269.04868,26
292.1228,91
323.1033,13
325.11017,8
327.0907,19
328.09833,314
343.12186,1000

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
66.16479,16
71.01375,66
81.03469,44
86.31673,16
93.02792,20
93.03457,421
95.82852,22
106.04248,51
108.02109,20
119.05015,964
121.06579,1000
150.03159,34
165.05554,736

Name: 3-HYDROXYBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
59.01362,1000
103.04005,174

Name: 2-(4-HYDROXYPHENYL)PROPIONIC ACID
Precursor_mz: 165.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZHMMPVANGNPCBW-UHFFFAOYSA-N
SMILES: CC(C1=CC=C(C=C1)O)C(=O)O
Formula: C9H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
66.16479,16
71.01375,66
81.03469,44
86.31673,16
93.02792,20
93.03457,421
95.82852,22
106.04248,51
108.02109,20
119.05015,964
121.06579,1000
150.03159,34
165.05554,736

Name: ARABITOL
Precursor_mz: 151.0611975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
50.30473,6
55.01863,22
57.03438,30
58.00578,10
59.01363,699
61.0294,7
62.80949,7
64.18289,8
67.70249,8
69.03449,9
71.01384,1000
73.02953,125
83.01388,87
85.02954,129
87.00866,16
89.02444,585
91.03995,11
97.03006,13
101.02439,865
103.04037,12
113.02455,74
115.94152,7
119.03468,37
131.03474,53
133.05035,45
149.04604,11
151.06111,546

Name: THREITOL
Precursor_mz: 121.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N
SMILES: C(C(C(CO)O)O)O
Formula: C4H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 20
52.72459,6
55.01872,14
57.0344,13
57.12449,6
58.00591,16
59.01365,842
66.84406,6
71.01385,1000
72.99309,10
73.02937,35
83.01385,24
87.00869,14
87.10808,6
89.02448,264
101.0244,226
119.03439,12
119.27381,6
120.76915,5
121.02943,19
121.05055,175

Name: ISETHIONIC ACID
Precursor_mz: 124.9914037
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)O
Formula: C2H6O4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
79.95734,17
96.96011,1000
124.99136,448

Name: VALPROIC ACID
Precursor_mz: 143.1077538
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
SMILES: CCCC(CCC)C(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
58.1562,6
91.69186,7
143.1077,1000

Name: 2,6-DIHYDROXYBENZOIC ACID
Precursor_mz: 153.0193327
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)C(=O)O)O
Formula: C7H6O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
65.03954,70
67.01891,27
91.01881,19
109.02941,956
135.00873,347
153.01926,1000

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
53.2479,34
71.72641,31
77.03983,80
85.34824,32
93.03455,227
93.03967,26
105.03438,156
107.05016,419
110.9948,30
121.02917,161
122.03732,86
129.95668,28
135.04553,212
137.06076,1000
151.04086,92

Name: SALBUTAMOL
Precursor_mz: 238.1448675
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
106.04234,14
119.0501,8
134.03714,6
145.05269,11
163.06404,93
174.12886,12
187.10036,11
190.1239,166
202.12389,56
218.11867,1000
220.13429,818
236.12939,10
238.14491,425

Name: GLYCOCHENODEOXYCHOLIC ACID
Precursor_mz: 448.3068475
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H43NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
52.90271,15
74.02478,372
283.8949,17
414.11542,15
414.21219,20
414.26932,24
448.30716,1000

Name: GLYCYL-GLYCINE
Precursor_mz: 131.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
53.46544,8
58.02961,139
58.69581,5
74.02475,1000
79.25558,6
85.04076,62
86.00345,6
87.05637,787
92.38407,6
131.04611,474

Name: 2,4-DIHYDROXYBUTANOIC ACID
Precursor_mz: 119.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFYGCFHQAXXBCF-UHFFFAOYSA-N
SMILES: C(CO)C(C(=O)O)O
Formula: C4H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
54.10126,8
55.01867,99
59.94439,6
62.68712,7
71.0139,65
73.02952,70
73.71322,8
87.00862,9
99.0089,81
101.02437,231
113.42941,7
117.01923,26
119.03493,1000

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
66.43942,6
77.31301,8
91.05532,1000
128.91074,7
135.04517,401

Name: O-TOLUIC ACID
Precursor_mz: 135.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES: CC1=CC=CC=C1C(=O)O
Formula: C8H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
66.43942,6
77.31301,8
91.05532,1000
128.91074,7
135.04517,401

Name: 3-METHYLGLUTACONIC ACID
Precursor_mz: 143.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WKRBKYFIJPGYQC-DUXPYHPUSA-N
SMILES: CC(=CC(=O)O)CC(=O)O
Formula: C6H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
58.82933,41
74.24531,50
92.21527,48
99.04519,1000
130.43608,47

Name: 2,3,4-TRIHYDROXYBENZOIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1C(=O)O)O)O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
79.01871,5
81.03465,11
95.01379,6
97.02926,7
107.01385,79
123.00874,58
125.02435,134
151.00359,1000
169.01422,516

Name: M-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XDOFWFNMYJRHEW-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)NCC(=O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
93.03457,332
121.02952,6
122.06102,8
123.04509,11
148.04041,36
150.05597,1000
194.04579,350

Name: N-(3-PHENYLPROPIONYL)GLYCINE
Precursor_mz: 206.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YEIQSAXUPKPPBN-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCC(=O)NCC(=O)O
Formula: C11H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
74.02475,1000
74.06064,5
131.05022,35
162.09248,73
206.08228,174

Name: METHOXAMINE
Precursor_mz: 210.1135674
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
50.99624,34
51.03275,40
54.60479,31
55.37955,30
57.91306,36
57.95974,34
61.8978,33
63.96233,114
64.97003,71
65.75409,36
72.04551,256
78.35199,36
84.28606,36
92.0507,61
116.43671,36
137.02414,91
141.00174,402
146.09685,46
151.04002,63
156.01224,435
189.5061,39
210.0594,1000

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 229.0118779
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
71.01378,8
78.95906,373
96.96961,1000
138.98019,115
168.99091,6
192.99083,9
229.01205,50

Name: SUBERYL GLYCINE
Precursor_mz: 230.1033966
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
57.03435,8
74.02479,921
83.05019,24
100.0041,44
111.08156,485
142.1237,30
150.09236,17
168.103,104
173.08217,22
186.11371,40
212.09303,146
230.10353,1000

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
107.03637,14
108.02033,15
125.04697,8
133.01556,83
150.0421,600
210.08926,7
232.08444,5
252.11034,1000

Name: PENCICLOVIR
Precursor_mz: 252.1102134
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
107.03637,14
108.02033,15
125.04697,8
133.01556,83
150.0421,600
210.08926,7
232.08444,5
252.11034,1000

Name: ATENOLOL
Precursor_mz: 265.1557666
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
51.47875,5
106.04222,12
107.04985,7
107.42807,5
149.03406,6
149.0481,205
150.05595,1000
157.38922,5
265.1557,21

Name: BENZHEXOL
Precursor_mz: 300.2332886
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Formula: C20H31NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
77.0397,9
135.08171,13
137.09711,631
187.11311,31
220.17088,8
222.18636,1000
300.23456,11

Name: AMPICILLIN
Precursor_mz: 348.1023511
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
54.55871,6
66.19366,5
71.99123,16
74.007,275
83.99133,6
107.43129,6
158.07228,5
171.0593,9
173.07198,75
207.05975,1000
214.67151,6
227.89053,6
304.11292,11

Name: 2-HYDROXY-2-METHYLBUTYRIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(C(=O)O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
71.05022,1000
99.04497,22
114.04311,5
117.05569,658

Name: 2-HYDROXYHEXANEDIOIC ACID
Precursor_mz: 161.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTTXIFWBPRRYOG-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)O)CC(=O)O
Formula: C6H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
59.01368,37
71.01372,11
71.0502,279
82.80399,8
85.01842,7
97.02943,29
99.04514,362
115.04005,196
117.05566,474
118.86803,7
136.05692,8
139.07861,8
143.03487,1000
150.32712,7
158.64935,8
161.04547,977

Name: ACETOACETIC ACID
Precursor_mz: 101.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)O
Formula: C4H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.99557,53
60.99295,24
68.9982,1000
99.92582,46
100.92604,10
100.93365,192
100.95158,8
100.96783,9
101.02444,89

Name: TOLBUTAMIDE
Precursor_mz: 269.0965374
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
106.06621,74
170.02809,1000
269.09674,99

Name: RANITIDINE
Precursor_mz: 313.1339856
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VMXUWOKSQNHOCA-UKTHLTGXSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
Formula: C13H22N4O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
55.02986,18
60.00892,147
69.00944,8
111.99884,280
116.04653,310
125.00652,11
136.07684,9
142.0621,820
153.10332,15
170.06453,1000
253.12756,6
313.13458,37

Name: NIZATIDINE
Precursor_mz: 330.1063909
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
Formula: C12H21N5O2S2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
55.02987,16
57.97549,7
60.00889,130
110.00681,25
116.04656,219
141.04962,13
141.97919,19
142.06218,570
142.98685,595
187.03694,1000
330.10641,28

Name: LANSOPRAZOLE
Precursor_mz: 368.0686064
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
Formula: C16H14F3N3O2S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
149.01764,14
164.00504,1000

Name: VARDENAFIL
Precursor_mz: 487.2132985
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES: CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
Formula: C23H32N6O4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
52.94007,17
55.03718,17
57.29541,16
60.2756,16
70.05936,15
71.38876,18
76.7434,14
80.56821,16
92.65903,17
113.10862,18
122.88525,19
164.02225,19
172.08449,17
179.86867,21
222.03384,22
282.1127,839
285.09943,142
295.5589,20
310.14316,36
412.62323,27
459.18289,1000
487.21378,814

Name: 2-(HYDROXYMETHYL)BUTANOIC ACID
Precursor_mz: 117.0557182
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZMZQVAUJTDKQGE-UHFFFAOYSA-N
SMILES: CCC(CO)C(=O)O
Formula: C5H10O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
87.04519,1000
117.05576,108

Name: 3-HYDROXYMANDELIC ACID
Precursor_mz: 167.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OLSDAJRAVOVKLG-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(C(=O)O)O
Formula: C8H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
121.0295,1000
123.04513,136
167.03502,59

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 127.0513015
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
56.46144,26
66.42128,29
73.87173,30
74.8445,29
95.95891,35
96.30836,29
116.72319,30
118.01111,30
123.96813,34
127.05128,1000

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
68.02544,66
111.03126,1000
143.05197,23

Name: RIBAVIRIN
Precursor_mz: 243.0734935
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
SMILES: C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
Formula: C8H12N4O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
68.02544,66
111.03126,1000
143.05197,23

Name: CIMETIDINE
Precursor_mz: 251.1084395
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
55.02998,15
97.052,1000
123.06777,29
157.0554,358

Name: CHLORPROPAMIDE
Precursor_mz: 275.026265
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Formula: C10H13ClN2O3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
126.01164,73
189.9736,1000
275.02655,113

Name: CITALOPRAM
Precursor_mz: 323.1565155
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
Formula: C20H21FN2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 40
56.27183,6
60.11576,7
70.08071,6
76.50658,6
80.08677,6
95.03069,9
102.03492,188
105.54112,7
107.43092,7
119.37128,6
119.59055,7
128.05058,19
130.02919,8
140.57927,8
208.0569,476
209.06476,55
210.07253,419
221.06422,35
222.07246,38
223.08025,35
234.07248,24
236.05183,27
237.09645,76
246.07246,9
247.07874,14
248.08794,64
249.09573,18
250.06802,13
250.10321,16
260.08823,23
268.15054,8
273.13803,13
278.09805,34
285.14005,10
291.13245,11
293.14606,1000
294.86227,6
295.16147,830
305.14859,9
323.15677,755

Name: SULPIRIDE
Precursor_mz: 340.1336512
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
Formula: C15H23N3O4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
61.97043,39
63.96239,9
77.96539,9
78.97346,6
79.98121,316
92.05056,12
122.06108,17
156.01251,1000
184.00697,8
186.02306,124
200.00206,9
261.1481,13
340.13373,442

Name: CETIRIZINE
Precursor_mz: 387.1480944
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Formula: C21H25ClN2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
56.40471,7
72.99287,11
75.00876,123
79.70561,5
89.28817,6
99.43202,6
101.02387,6
164.13255,8
185.0932,8
275.03635,6
387.14828,1000

Name: DEXAMETHASONE
Precursor_mz: 391.1926262
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
65.47283,24
85.07485,23
93.57093,26
108.92017,25
134.63184,24
209.37994,23
265.12277,24
292.11166,232
307.1344,498
310.1214,80
325.14468,279
327.13879,24
345.15012,151
361.13177,50
361.1825,1000

Name: LISINOPRIL
Precursor_mz: 404.2190951
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES: C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
Formula: C21H31N3O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
91.05523,6
114.05599,1000
289.155,8
386.21066,9
404.22,7

Name: IRBESARTAN
Precursor_mz: 427.2251835
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
138.07996,8
151.08751,6
164.09543,12
177.07124,11
193.1346,1000
195.08211,11
287.1553,7
371.21292,5
399.21964,38
413.10321,7
427.22534,113

Name: ACEBUTOLOL HYDROCHLORIDE
Precursor_mz: 335.1976314
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GOEMGAFJFRBGGG-UHFFFAOYSA-N
SMILES: CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
Formula: C18H28N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
134.02507,8
149.04802,12
161.06119,14
175.07643,158
176.03528,1000
219.0901,919
220.09775,45
234.11346,35
335.19785,313

Name: 3-HYDROXYISOBUTYRIC ACID
Precursor_mz: 103.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DBXBTMSZEOQQDU-GSVOUGTGSA-N
SMILES: CC(CO)C(=O)O
Formula: C4H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
55.01866,9
57.03428,6
73.0295,1000
103.04008,159

Name: URIDINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 565.0477446
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HSCJRCZFDFQWRP-LPTOLDDLSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
56.42978,7
56.95127,6
63.1888,6
74.5606,6
78.95907,1000
79.27063,6
96.96964,472
111.0201,87
120.96982,14
138.97987,38
146.83046,7
150.98007,55
158.92543,117
174.97998,12
175.38815,7
176.93614,23
192.99049,26
211.0016,106
223.00061,9
240.98431,13
241.01198,219
259.02167,7
267.05734,6
272.95779,49
280.02225,36
320.97882,29
323.02866,567
384.98364,29
413.62427,7
413.68698,10
523.87183,7

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
51.21358,9
77.03971,76
96.4508,7
105.03452,1000
119.82359,7
121.02947,215
137.86539,8
149.02463,99

Name: 2-CARBOXYBENZALDEHYDE
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
51.21358,9
77.03971,76
96.4508,7
105.03452,1000
119.82359,7
121.02947,215
137.86539,8
149.02463,99

Name: CATECHOL
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
76.96999,6
81.03453,20
91.01881,13
108.02171,76
109.02941,1000

Name: CREATININE
Precursor_mz: 112.0516359
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
68.00162,17
69.00936,6
110.03609,8
112.05159,1000

Name: 3-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
95.0502,7
108.02171,37
122.03735,61
123.04512,1000

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
92.05064,11
106.0662,50
134.0611,1000

Name: 4-METHYL-2-NITROPHENOL
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SYDNSSSQVSOXTN-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)[N+](=O)[O-]
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
107.03773,21
108.04549,1000
152.03528,610

Name: N-(2-FUROYL)GLYCINE
Precursor_mz: 168.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSPQDMRTZZYQLM-UHFFFAOYSA-N
SMILES: C1=COC(=C1)C(=O)NCC(=O)O
Formula: C7H7NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
67.01888,621
67.83923,9
68.01425,40
69.03452,11
76.15923,7
84.31069,8
95.01404,41
96.04555,31
100.00419,38
112.95258,8
124.04035,316
138.01907,17
161.50815,8
168.03021,1000

Name: NICOTINURIC ACID
Precursor_mz: 179.0462161
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.01387,7
78.0349,612
90.15347,6
103.02998,16
104.90801,5
108.04552,42
122.02459,15
133.04062,61
135.05638,1000
149.03535,11
151.97435,6
159.36653,5
179.0462,416

Name: SACCHARIN
Precursor_mz: 181.991738
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
Formula: C7H5NO3S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
61.97038,7
105.96011,7
181.99178,1000

Name: KYNURENIC ACID
Precursor_mz: 188.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
144.04541,1000
188.0354,54

Name: ALPHA-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)NC(C(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
72.99314,1000
120.04542,18
132.04546,7

Name: SYRINGIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
78.01112,28
89.00337,36
91.0192,33
106.00604,70
111.00884,6
121.02949,1000
123.0088,53
127.00333,9
136.98813,6
138.03217,212
139.00386,6
139.03993,6
153.05573,863
166.99858,92
169.0143,7
182.02213,360
197.04556,466

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 209.0567808
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
72.00907,56
117.03458,18
118.04242,66
121.02933,13
136.04034,198
148.04039,1000
192.03027,614
209.05714,18

Name: 3-NITRO-TYROSINE
Precursor_mz: 225.0516954
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
90.03472,5
108.02198,5
118.02984,25
119.05026,39
122.03736,26
133.05336,27
134.03752,19
134.06111,24
135.03281,18
136.04034,380
138.01964,10
145.04045,14
148.0407,10
150.05611,10
151.02736,34
163.05136,1000
164.03531,59
164.05927,10
180.05379,17
181.0619,295
208.02544,23
225.05185,160

Name: N-(3-INDOLYLACETYL)-ALANINE
Precursor_mz: 245.0931663
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBDCJLXTUCMFLF-QMMMGPOBSA-N
SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
Formula: C13H14N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
88.04039,1000
128.05049,9
146.06122,16
156.04547,78
245.09308,92

Name: ASP-PHE
Precursor_mz: 279.0986456
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 38
58.0297,6
70.02998,8
72.00905,35
82.03003,24
87.05633,12
91.05518,25
95.02494,10
96.00909,8
98.02458,22
99.00866,20
103.05519,16
104.49942,5
109.01686,134
110.02478,9
113.03559,200
117.03459,9
118.06618,33
125.03555,21
126.04342,316
146.06142,7
147.04512,322
148.07675,146
148.80156,5
156.08209,7
157.06573,6
164.07169,1000
172.07683,23
174.05603,26
174.09218,18
175.08763,232
182.06058,11
189.10249,7
190.08664,14
199.08757,51
200.07161,185
217.0981,242
244.06161,163
261.08795,377

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-UHFFFAOYSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
82.0299,25
84.04533,14
128.03531,1000

Name: 5-HYDROXYINDOLE
Precursor_mz: 132.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
104.05056,172
131.03758,144
132.04538,1000

Name: INDOLE-3-CARBOXALDEHYDE
Precursor_mz: 144.0454878
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=O
Formula: C9H7NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
116.05031,5
144.04539,1000

Name: GLUTARIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CC(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
69.03053,8
69.03456,121
87.04514,1000
113.0244,82
131.03487,203

Name: INDOLE
Precursor_mz: 116.0505732
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
116.05051,1000

Name: N-BENZYLFORMAMIDE
Precursor_mz: 134.0611379
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 13
56.01373,21
57.2537,14
58.0542,11
58.57351,11
59.83729,12
73.7219,12
77.03982,14
102.03502,68
104.05048,142
116.05034,13
118.02952,30
132.04533,84
134.06108,1000

Name: 2-METHOXY-4-VINYLPHENOL
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YOMSJEATGXXYPX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=C)O
Formula: C9H10O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
52.18509,18
68.43092,16
70.24406,18
80.97646,17
84.1144,17
85.48553,16
105.0345,26
107.66785,16
113.83134,18
121.02941,19
133.06586,759
134.03731,1000

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
91.01897,18
107.03783,36
108.04551,1000
152.03532,186

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
72.04552,7
74.02475,1000
98.06104,12
114.09238,88
158.08221,195

Name: ISOVALERYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
72.04552,7
74.02475,1000
98.06104,12
114.09238,88
158.08221,195

Name: 1,7-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
110.03589,22
137.02284,24
138.03067,6
151.0598,8
180.02893,492
195.05237,1000

Name: XANTHURENIC ACID
Precursor_mz: 204.0302317
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
116.0505,51
160.04039,1000
204.03024,153

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
54.46951,11
86.05803,12
144.04591,15
145.0533,1000
160.07678,241
184.12321,12
204.06662,138

Name: 1,3,7-TRIMETHYLURIC ACID
Precursor_mz: 209.0680142
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Formula: C8H10N4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
124.05151,25
137.02293,27
152.04692,6
194.04453,245
209.06802,1000

Name: ANDROSTERONE
Precursor_mz: 289.2173042
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
287.2019,52
289.21744,1000

Name: PIMELIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
95.05027,90
97.06587,1000
115.07635,232
141.05588,6
159.06622,334

Name: PYROGLUTAMIC ACID
Precursor_mz: 128.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 3
82.02976,28
84.04541,10
128.03528,1000

Name: METHYLSUCCINIC ACID
Precursor_mz: 131.0349827
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)C(=O)O
Formula: C5H8O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
69.03448,14
87.04512,1000
113.02441,75
131.03485,235

Name: HYDROQUINONE
Precursor_mz: 109.0295034
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1O)O
Formula: C6H6O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
76.97016,10
81.03462,49
108.02173,1000
109.0295,751

Name: 4-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
93.03455,1000
137.02434,252

Name: BENZOYLFORMIC ACID
Precursor_mz: 149.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FAQJJMHZNSSFSM-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(=O)C(=O)O
Formula: C8H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
59.3612,75
77.03962,1000
82.42521,83
87.26719,81
110.32062,80
121.02941,390
126.08434,83
149.02426,436

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
107.05023,1000
151.04005,481

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 152.0353171
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
78.03493,22
91.01878,11
92.02677,325
95.0136,11
108.02154,21
108.04539,27
134.02467,1000
136.01651,101
152.03517,326

Name: 2-METHYLBUTYRYLGLYCINE
Precursor_mz: 158.0822673
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HOACIBQKYRHBOW-UHFFFAOYSA-N
SMILES: CCC(C)C(=O)NCC(=O)O
Formula: C7H13NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
50.52914,6
63.55272,5
71.05005,7
74.02473,1000
86.06133,11
98.06104,8
112.07693,10
114.09236,97
130.43056,7
140.07173,6
158.08215,701

Name: GALLIC ACID
Precursor_mz: 169.0142473
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Formula: C7H6O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
69.03458,10
79.01881,9
81.03455,25
97.0294,19
125.02431,1000
169.01419,441

Name: SUBERIC ACID
Precursor_mz: 173.0819329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
57.03439,13
79.95733,34
83.05022,67
93.03483,10
108.02193,9
109.0296,24
109.06583,9
111.08148,1000
129.09216,39
172.99133,756
173.0818,420

Name: HOMOVANILLIC ACID
Precursor_mz: 181.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
Formula: C9H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 14
50.18781,19
96.79718,19
101.10889,21
105.03452,24
107.05034,34
108.02156,21
109.02919,25
121.02964,66
122.03717,433
136.01692,92
136.0527,28
137.02464,35
137.06068,1000
181.04996,137

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
111.00874,20
121.02973,6
137.02434,1000
139.04004,40
165.01939,7
183.02983,175

Name: O-HYDROXYHIPPURIC ACID
Precursor_mz: 194.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONJSZLXSECQROL-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)O)O
Formula: C9H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
74.02456,6
93.03458,451
100.004,20
121.02948,9
137.02403,12
148.0408,6
150.05597,1000
194.04584,229

Name: 4-HYDROXY-3-METHOXYMANDELIC ACID
Precursor_mz: 197.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CGQCWMIAEPEHNQ-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
Formula: C9H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
136.01703,12
137.02434,1000
138.0321,158
151.03972,7
153.05594,7
197.0455,296

Name: 5-SULFOSALICYLIC ACID
Precursor_mz: 216.9812329
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YCPXWRQRBFJBPZ-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
Formula: C7H6O6S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
79.95731,23
93.03455,42
137.02431,275
170.97566,69
198.97066,1000
216.9812,176

Name: 3-METHYLADIPIC ACID
Precursor_mz: 159.0662829
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES: CC(CCC(=O)O)CC(=O)O
Formula: C7H12O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
51.62056,6
52.20602,5
81.03445,16
86.9435,6
95.05026,67
97.06588,1000
115.07639,960
132.11609,6
138.60155,5
141.05579,20
159.06624,485

Name: 3-METHYLGLUTARIC ACID
Precursor_mz: 145.0506328
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XJMMNTGIMDZPMU-UHFFFAOYSA-N
SMILES: CC(CC(=O)O)CC(=O)O
Formula: C6H10O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
83.0502,52
101.06075,1000
127.03944,23
145.05057,199

Name: ACONITIC ACID
Precursor_mz: 173.0091619
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
Formula: C6H6O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
85.0295,1000
111.00871,88
129.01926,175
173.0089,8

Name: 4-METHYLCATECHOL
Precursor_mz: 123.0451535
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C=C1)O)O
Formula: C7H8O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 5
95.05029,7
105.03464,11
108.02173,37
122.03731,79
123.0451,1000

Name: 3-HYDROXYBENZOIC ACID
Precursor_mz: 137.0244181
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)C(=O)O
Formula: C7H6O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
93.03455,1000
137.02432,185

Name: ALA-GLY
Precursor_mz: 145.0618662
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CXISPYVYMQWFLE-VKHMYHEASA-N
SMILES: CC(C(=O)NCC(=O)[O-])[NH3+]
Formula: C5H10N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
58.02962,31
62.70838,13
67.03008,27
70.02982,10
72.00913,25
72.9936,11
74.0247,91
82.03002,60
84.04552,243
86.02506,18
87.0424,13
97.04073,23
98.02445,32
99.05634,28
101.06098,74
101.07199,121
107.02491,27
107.43186,11
109.04076,384
110.64959,11
121.84531,11
125.03568,92
127.0513,1000
128.03534,414
145.05153,25
145.06183,665

Name: BENZYL ACETIC ACID
Precursor_mz: 149.0608036
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QUKGYYKBILRGFE-UHFFFAOYSA-N
SMILES: CC(=O)OCC1=CC=CC=C1
Formula: C9H10O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
52.0755,8
58.92269,8
105.03487,11
106.04227,20
107.05019,146
121.02943,19
122.03735,20
134.03694,13
140.27397,10
149.06068,1000

Name: 2-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
107.05022,1000
151.04001,41

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 151.0400681
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
67.74828,8
81.39088,7
108.0218,20
109.02943,1000

Name: OROTIC ACID
Precursor_mz: 155.0098306
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)NC1=O)C(=O)O
Formula: C5H4N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
111.01994,1000
155.00972,12

Name: TIGLYL GLYCINE
Precursor_mz: 156.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: CC=C(C)C(=O)NCC(=O)O
Formula: C7H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
54.20298,10
59.59015,9
62.50864,10
69.81261,9
74.02477,435
92.05061,53
96.04556,117
103.72113,12
109.57053,10
110.06117,85
112.07679,691
138.05559,18
144.28949,10
156.01248,93
156.06667,1000

Name: 3,4-DIHYDROXYMANDELIC ACID
Precursor_mz: 183.0298974
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(C(=O)O)O)O)O
Formula: C8H8O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
124.01652,187
139.00323,19
139.03986,8
149.99586,10
168.00636,1000
183.02965,72

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 217.0982517
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
58.02958,185
116.05027,6
130.06604,24
131.03764,69
131.04912,5
146.061,32
157.05315,15
158.06104,728
175.08763,22
217.09819,1000

Name: HOMOVANILLIC ACID SULFATE
Precursor_mz: 261.0074477
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IACOAKYXFIWAQN-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O
Formula: C9H10O7S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 15
79.95737,76
80.96519,33
95.95231,31
96.96014,6
107.05032,11
121.02953,7
122.03722,125
123.04521,7
136.01633,5
137.06075,424
179.03473,5
181.05067,1000
201.99374,9
217.01758,200
261.00745,606

Name: PHENYLACETYL-GLUTAMINE
Precursor_mz: 263.103731
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JFLIEFSWGNOPJJ-JTQLQIEISA-N
SMILES: C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C13H16N2O4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
109.04067,26
125.03528,9
127.05127,160
128.0352,35
145.06184,1000
245.09344,11
263.10391,81

Name: 4-PYRIDOXIC ACID
Precursor_mz: 182.0458818
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=NC=C(C(=C1O)C(=O)O)CO
Formula: C8H9NO4
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
92.05066,14
94.02955,11
108.04547,214
120.04538,22
123.03271,8
138.05595,1000
182.04588,262

Name: P-CRESOL SULFATE
Precursor_mz: 187.0070537
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WGNAKZGUSRVWRH-UHFFFAOYSA-N
SMILES: CC1=CC=C(C=C1)OS(=O)(=O)O
Formula: C7H8O4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
79.95734,89
80.96519,11
107.05023,38
187.007,1000

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 190.0509672
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
116.05003,23
131.03729,26
132.04514,55
133.02939,30
144.04544,572
145.0535,20
146.06114,1000
149.75108,17
160.04045,176
190.03123,23
190.05101,361

Name: 1,3-DIMETHYLURIC ACID
Precursor_mz: 195.0523641
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
Formula: C7H8N4O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
110.0359,14
138.03085,33
180.02882,111
195.05228,1000

Name: N-(CINNAMOYL)GLYCINE
Precursor_mz: 204.0666172
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YAADMLWHGMUGQL-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)NCC(=O)O
Formula: C11H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
52.01893,16
82.02985,51
84.40802,5
103.0474,7
103.05531,143
117.07095,147
119.0503,8
128.05058,9
130.04289,13
130.06613,515
131.05019,19
132.04439,6
132.08171,16
142.07832,5
147.04543,14
160.07672,1000
204.06659,189

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 283.0823269
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 37
54.00156,6
55.01862,7
57.03431,46
59.01364,229
67.01871,9
68.99815,8
69.0342,6
71.01386,101
72.99312,22
73.02933,29
73.53053,5
75.00872,178
81.40599,6
81.47871,6
83.01378,15
85.02953,628
87.00874,85
88.11375,6
89.02464,48
95.01385,277
99.0088,211
99.33177,6
101.02407,7
103.00358,66
107.05021,411
110.86237,6
111.00874,13
113.02438,1000
115.00348,41
117.01925,83
128.19205,7
129.01915,68
157.01436,21
175.0248,107
265.07172,17
283.04745,10
283.08228,180

Name: INDOXYL SULFATE
Precursor_mz: 212.002324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
Formula: C8H7NO4S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
51.0031,10
61.59054,10
63.9623,243
64.97015,863
69.19942,9
74.70277,11
79.95739,14
80.96498,14
92.05058,337
93.03426,11
101.23884,10
108.78212,9
134.028,52
136.04373,152
138.72859,11
141.00137,226
146.09753,531
148.11316,1000
156.0125,178
181.67844,10
189.98523,13

Name: 5-HYDROXYMETHYLURACIL
Precursor_mz: 141.0305661
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JDBGXEHEIRGOBU-UHFFFAOYSA-N
SMILES: C1=C(C(=O)NC(=O)N1)CO
Formula: C5H6N2O3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
52.01894,5
54.03457,26
63.96221,7
68.01413,7
80.01414,36
95.02525,21
98.02473,68
123.01991,208
141.0305,1000

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 307.033676
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
70.65591,43
74.2725,38
78.95901,1000
83.06559,51
96.96964,260
100.29637,38
110.72589,47
111.01988,818
147.2256,45
176.99577,220
195.00635,855
307.03375,429

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 363.0347386
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 16
56.91133,42
67.42932,40
70.18988,41
78.95908,592
80.21781,42
82.71344,36
96.9695,570
98.31294,41
103.56902,41
111.38769,38
151.02589,670
211.00127,1000
270.65848,51
288.83429,57
326.87054,47
363.03394,340

Name: S-HEXYL-GLUTATHIONE
Precursor_mz: 390.1704307
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-N
SMILES: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C16H29N3O6S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
57.33695,48
63.66697,54
74.02474,236
74.56049,57
84.38719,57
86.02497,77
87.16103,70
95.84041,50
99.05659,228
103.8819,64
117.07407,69
128.03525,795
143.04605,1000
146.04607,105
153.06618,91
167.04593,90
167.08257,91
171.04199,65
179.04614,392
192.07828,71
210.08815,236
225.11963,59
254.07854,374
272.08893,138
331.68253,51
390.17075,221

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 173.0720369
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 4
128.05042,46
130.06604,645
146.06081,9
173.07187,1000

Name: PTERIN
Precursor_mz: 162.0421338
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 11
60.98985,9
65.41216,9
70.42627,10
82.19906,10
86.2497,10
92.13678,12
107.45244,11
119.03623,436
120.02049,33
149.05026,13
162.04211,1000

Name: THIOACETIC ACID
Precursor_mz: 74.99100975
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DUYAAUVXQSMXQP-UHFFFAOYSA-N
SMILES: CC(=O)S
Formula: C2H4OS
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
54.47568,999
67.11313,1000

Name: 2-AMINOBENZOIC ACID
Precursor_mz: 136.0404025
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)N
Formula: C7H7NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
51.11583,9
76.55234,12
92.05055,1000
101.62803,9
103.38013,9
136.04019,207

Name: IS_GLUCOSE-1,2,3,4,5,6,6-D7
Precursor_mz: 186.100024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 22
59.0137,53
60.02008,496
61.02629,1000
68.62632,26
72.02028,245
73.02636,461
73.99946,33
74.03281,138
77.83348,23
81.56016,26
89.0546,41
90.03053,62
91.03693,272
92.04318,274
93.04964,242
104.04327,86
105.04948,130
116.04323,27
117.04961,167
124.06639,322
136.35278,22
162.89946,31

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 168.046624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 12
63.22372,728
71.68898,814
95.19085,751
110.02588,765
125.72693,902
134.73602,750
140.0545,721
148.99956,714
149.20935,787
150.28194,1000
153.64165,780
165.13728,890

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 151.062624
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
50.00824,23
50.01466,1000
61.9816,14
92.29117,8
99.92638,7
100.04042,130
116.31763,7
144.19643,9
151.0267,15
151.06252,358

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 133.106224
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
133.10619,1000

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 208.114024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 17
72.00909,146
73.01533,60
74.0247,47
75.03101,102
76.03719,6
119.06915,25
120.07558,334
121.08189,244
134.09131,9
145.0849,21
146.09119,103
147.09741,30
161.10204,5
164.12415,181
190.08061,21
191.08722,17
208.11391,1000

Name: IS_N-BENZOYL-D5-GLYCINE
Precursor_mz: 183.082324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIAFMBKCNZACKA-RALIUCGRSA-N
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
Formula: C9H9NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
56.5024,6
62.58193,7
88.99509,7
121.78092,6
126.06061,8
136.0706,10
139.09244,995
182.35345,7
183.08223,1000

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 198.032724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
72.00911,256
125.0163,71
137.01628,122
152.02687,12
169.00604,6
181.00612,1000
198.03275,665

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 241.982224
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 6
72.00911,258
78.91888,783
96.92946,10
168.96594,23
224.95561,1000
241.98228,924

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 179.087424
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 10
50.63495,21
57.79697,18
60.56434,21
62.39212,17
83.99112,21
104.9094,21
111.35899,18
135.09767,1000
140.16525,18
179.08748,491

Name: IS_D15-OCTANOIC ACID
Precursor_mz: 158.201924
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WWZKQHOCKIZLMA-PMELWRBQSA-N
SMILES: CCCCCCCC(=O)O
Formula: C8H16O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
158.2018,1000

Name: IS_D19-DECANOIC ACID
Precursor_mz: 190.258324
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GHVNFZFCNZKVNT-KIJKOTCYSA-N
SMILES: CCCCCCCCCC(=O)O
Formula: C10H20O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
190.25821,1000

Name: IS_TRIDECANOIC ACID
Precursor_mz: 213.186024
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCC(=O)O
Formula: C13H26O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 2
213.08026,15
213.186,1000

Name: IS_D27-TETRADECANOIC ACID
Precursor_mz: 254.371124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
SMILES: CCCCCCCCCCCCCC(=O)O
Formula: C14H28O2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
254.37103,1000

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 169.103124
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
58.60976,5
72.00911,231
96.08663,17
106.07416,5
124.08102,7
151.06956,6
151.09245,7
152.07645,984
169.10301,1000

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 184.091724
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 18
61.36031,11
61.59135,12
72.00899,96
73.01532,17
96.05306,54
97.05972,70
110.06832,13
116.68108,10
122.06897,45
123.07526,168
141.00174,80
141.01639,12
143.67967,13
156.01285,13
166.05852,33
167.06511,444
184.00748,318
184.0916,1000

Name: 2-AMINOBUTYRIC ACID
Precursor_mz: 102.0560525
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
SMILES: CCC(C(=O)O)N
Formula: C4H9NO2
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 1
102.05606,1000

Name: FRUCTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N
SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
54.86739,12
55.50279,14
58.00595,42
59.0137,994
59.96534,15
60.92349,14
64.76449,15
71.01385,1000
72.99323,40
78.18634,15
85.02963,49
87.00873,36
89.00761,18
89.02445,837
95.01389,15
101.02439,116
104.9017,19
113.02463,151
179.05722,16

Name: ARABINOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SRBFZHDQGSBBOR-UHFFFAOYSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 7
59.01368,1000
66.90189,83
71.01382,633
76.24419,80
89.02456,359
97.00745,82
128.16875,92

Name: CELLOBIOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 29
59.01374,281
59.86081,16
61.02663,17
69.03457,21
71.01385,591
73.0295,676
73.03413,37
81.03477,58
82.45126,17
83.01378,154
85.02946,40
87.00901,30
89.02444,328
90.79368,16
95.01398,71
97.02956,475
99.04513,25
101.02441,1000
113.02446,195
115.04025,151
119.03506,153
125.02433,80
131.03493,42
143.03488,179
161.04556,615
179.05614,116
208.9156,21
221.06615,56
318.37793,19

Name: GALACTOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 21
58.00599,56
59.01368,1000
60.16079,20
65.34815,19
69.2206,18
71.01385,991
72.99316,52
77.2761,17
82.0076,19
85.02969,65
87.00879,34
89.01819,40
89.02441,751
95.0144,35
101.02435,139
104.25424,18
110.18711,19
113.02464,213
119.03492,24
161.86952,20
173.06447,19

Name: RIBOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SRBFZHDQGSBBOR-SOOFDHNKSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 8
59.01375,1000
65.00643,69
68.90941,72
71.01396,576
89.02434,470
90.7648,67
130.9884,82
149.04523,98

Name: MALTOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 31
50.65692,19
56.64835,18
57.44411,20
59.01371,306
71.01386,537
73.02497,36
73.0295,498
75.54219,19
81.03472,43
83.01396,124
85.02922,45
86.38138,20
87.00877,61
89.02448,463
95.01369,70
97.02959,428
99.04545,24
101.02443,1000
104.90509,18
113.02439,222
113.53996,24
115.03996,111
119.02635,23
119.03501,206
125.02442,76
143.03477,191
144.50975,20
161.04553,477
179.05597,154
184.29887,22
221.0666,213

Name: MANNOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: C(C1C(C(C(C(O1)O)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
51.60495,13
58.00595,45
59.01372,1000
67.12757,13
71.01388,509
72.99309,58
83.01376,20
85.02943,38
87.00861,16
89.01811,29
89.02444,600
95.014,28
96.88886,14
101.02441,346
113.02446,134
119.03493,239
133.30486,13
158.9025,12
179.05574,47

Name: XYLOSE
Precursor_mz: 149.0455474
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SRBFZHDQGSBBOR-IOVATXLUSA-N
SMILES: C1C(C(C(C(O1)O)O)O)O
Formula: C5H10O5
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 9
51.77056,59
59.01371,1000
62.02185,68
71.01381,700
82.92976,82
88.80286,62
89.02454,341
107.92959,59
112.15951,63

Name: SUCROSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 27
58.00601,15
59.01369,571
71.01384,488
72.99314,14
73.02942,15
83.01408,11
85.02969,33
87.00861,34
89.02442,1000
95.01399,23
97.02954,8
101.02437,391
104.90809,7
113.02441,313
115.04021,8
118.59483,6
119.03487,421
125.02406,10
131.03497,66
143.03487,113
149.04562,56
160.35973,6
161.04559,131
179.05602,414
185.2999,6
217.27573,23
341.10901,632

Name: MALTOTRIOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 43
53.36159,11
53.38224,14
59.01369,243
69.03466,16
70.00118,13
71.01388,464
73.0295,523
81.03458,41
83.01384,108
85.02956,20
87.00877,48
89.02448,404
92.78905,11
95.01401,52
97.0295,408
99.04491,17
101.0244,930
108.07844,14
113.02444,199
115.03996,131
119.03485,195
122.82272,11
122.84418,11
125.02393,63
125.4978,12
131.03522,38
139.64066,13
143.03508,217
149.04614,13
157.22339,12
157.23738,15
161.04556,1000
179.05614,377
219.38914,12
221.06685,480
221.13559,13
260.51422,12
263.07693,72
281.08749,56
341.11099,18
353.18369,12
383.11948,244
425.13397,16

Name: CATECHIN
Precursor_mz: 289.0717622
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Formula: C15H14O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 43
81.03442,11
83.01381,12
95.05031,20
97.02959,37
109.0295,178
121.02949,15
123.0451,76
125.02435,169
135.04497,11
137.02435,83
139.03995,29
146.0369,7
149.02434,40
150.03169,6
151.04001,87
159.04506,11
160.0529,7
161.0242,9
161.0605,40
162.03215,15
163.04004,11
164.01134,16
165.01945,45
166.02643,8
167.03465,22
175.04021,25
175.07585,11
179.03481,97
187.04008,38
188.0479,35
199.07678,6
202.06372,25
203.07149,144
205.0507,117
217.08736,10
221.08189,58
227.0712,30
230.05968,8
231.02997,10
245.08197,343
247.06165,18
271.06131,12
289.07187,1000

Name: SORBOSE
Precursor_mz: 179.0561121
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJHIKXHVCXFQLS-OTWZMJIISA-N
SMILES: C(C(C(C(C(=O)CO)O)O)O)O
Formula: C6H12O6
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 19
56.06771,15
58.00595,39
59.01369,1000
71.01386,765
72.99311,45
74.96998,14
83.98455,17
85.02957,99
87.00866,24
89.02445,649
95.0139,36
95.53461,16
101.02427,210
109.0406,43
109.41628,13
113.0243,157
117.18897,17
119.03474,100
135.05682,70

Name: TURANOSE
Precursor_mz: 341.1089355
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 26
51.38365,30
56.62103,30
57.95903,29
59.01368,533
59.01668,41
62.27946,29
69.23887,33
71.01383,640
71.01787,50
85.02955,178
87.00882,80
89.01817,47
89.02444,967
95.01405,85
101.02444,318
113.02442,1000
119.03487,442
119.04387,41
131.03534,43
143.03505,93
161.04567,233
161.05942,31
170.52744,30
179.05595,348
188.13509,37
341.10983,80

Name: RAFFINOSE
Precursor_mz: 503.1617589
Precursor_type: [M-H]-
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: negative
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library C18 negative method
Num Peaks: 36
52.34619,6
56.9866,8
58.00588,12
59.01368,452
65.04649,6
71.01385,434
72.99298,13
73.02954,25
80.96655,7
85.0293,34
85.27541,7
87.00874,197
89.02443,953
95.01369,27
97.02953,14
99.00903,8
101.02442,507
107.03542,13
113.02442,307
119.03482,215
125.01458,6
125.02448,32
131.03511,83
134.74744,8
141.01895,31
143.03496,137
149.04523,57
161.04553,239
179.05603,1000
185.04526,7
221.06667,756
263.07812,22
281.08688,46
323.09799,79
341.10843,53
503.16199,688

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
72.08098,1000
74.02393,265
77.64859,39
88.03956,214
90.90401,38
93.56954,43
114.94865,37
116.1077,61
131.16367,37

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
52.12187,78
58.70506,78
65.29429,79
72.08098,1000
74.02373,632
74.35617,84
84.18408,73
86.09659,105
87.0554,436
88.02168,178
88.03928,92
88.07597,169
97.41687,81
116.03493,87
116.10693,111
118.43513,74

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
51.66104,28
60.05593,639
70.06136,37
70.06535,646
72.08075,80
112.08684,111
112.16891,32
116.06197,39
116.07076,617
118.08646,52
130.0979,217
132.08092,48
135.66525,31
151.9402,34
157.10869,54
158.09256,240
174.12779,393
175.11882,1000

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
57.03372,37
58.06543,1000
59.06877,39
62.22527,22
62.92932,471
65.25316,22
67.58753,20
68.70958,25
74.09657,45
75.10004,119
75.84019,22
79.70754,22
86.06031,88
103.12505,45
103.13127,812
104.07077,86

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
55.0547,6
58.06546,5
70.0653,1000
71.06859,21
72.08091,88
73.08442,7
98.15286,5
116.07081,206

Name: GLYCINE
Precursor_mz: 76.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
SMILES: C(C(=O)O)N
Formula: C2H5NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
51.02326,7
75.09394,69
75.09988,1000

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
72.04459,19
73.27959,6
78.09209,7
86.07141,112
104.08189,11
108.93533,6
114.06637,1000

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
52.47553,6
82.40244,6
86.07172,10
87.05546,36
88.02087,6
88.07594,7
90.05508,1000
91.05826,20
114.06661,30
115.04984,12
132.07693,562

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
50.38517,12
53.6443,12
57.66249,17
58.06532,14
64.92752,180
69.68334,17
74.09651,19
84.04456,989
85.04752,19
101.07101,58
101.11565,23
102.05489,34
105.95426,67
118.42319,18
123.96461,1000
124.96727,22
130.05019,713
146.98061,40
147.05476,16
147.07698,44

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
50.0257,14
58.06532,25
64.27455,13
64.92751,147
74.09633,17
84.04453,41
84.08095,263
94.0209,15
101.11588,22
105.95416,82
107.59862,15
112.43604,14
119.99568,17
123.96461,1000
124.96855,26
130.04999,21
130.08638,82
146.98065,62

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
51.22438,18
51.85362,16
64.92731,39
73.3673,16
74.58962,15
84.04451,1000
85.0288,29
85.04758,16
102.04736,22
102.05509,330
123.9645,167
124.96795,18
130.05006,221
148.06046,52

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
56.0498,803
57.05336,9
61.01092,265
74.02369,32
74.06026,64
77.8325,7
84.04456,18
85.0286,18
85.39732,5
87.02646,73
102.05514,243
104.05302,1000
105.00092,7
105.03719,9
105.05663,9
124.76733,6
133.03206,620
134.0358,18
150.05855,132

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
60.08102,168
85.02851,41
102.09141,44
103.03909,208
162.11269,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
60.08102,168
85.02851,41
102.09141,44
103.03909,208
162.11269,1000

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
103.05427,19
107.04916,15
120.08089,1000
121.0843,20
131.04929,37
149.05962,16
166.0864,39

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
70.06529,355
71.06865,6
97.07636,7
113.07108,499
114.05516,80
114.07477,10
115.08676,146
116.07075,92
118.08656,15
130.09793,11
133.09755,10
141.0659,20
142.05013,12
159.07668,1000
160.08028,20
176.10318,32

Name: HOMOCITRULLINE
Precursor_mz: 190.1186174
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
SMILES: C(CCNC(=O)N)CC(C(=O)O)N
Formula: C7H15N3O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
57.15904,7
68.5331,7
73.96915,8
76.20486,9
84.04485,8
84.08095,495
89.71828,8
90.01709,8
98.06018,23
100.07576,49
110.06025,18
111.3719,9
127.08678,1000
128.07065,99
128.08978,17
129.10249,12
130.08658,61
144.11351,42
145.09814,24
147.11258,36
173.03088,21
173.09238,973
174.09491,15
177.08957,7
190.11906,127

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
57.07024,31
69.07,42
76.72083,30
81.06991,42
83.08588,42
90.97685,1000
95.08559,65
97.10213,29
100.11227,131
105.06966,31
109.10188,48
110.07151,680
122.07138,78
141.00108,86
151.14845,34
152.08224,69
156.07712,530
158.96446,93
164.08235,110
170.02768,44
172.04291,44
175.1487,50
180.07657,59
181.10837,142
206.22917,36
209.16559,57
210.08745,372
226.15997,37
226.21707,977
227.11441,179

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
51.58282,27
52.51989,35
53.03886,30
55.05457,480
57.05777,35
62.61289,27
68.99536,27
71.60094,34
72.08096,1000
72.08558,53
73.06489,117
73.08434,40
75.99545,30
77.34568,30
80.96474,31
90.04959,38
90.05524,217

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
51.58974,44
54.76574,37
54.78405,35
70.0612,73
70.06527,1000
72.08091,635
81.35423,41
81.68198,40
84.53856,39
88.02183,77
88.07569,103
96.62781,37
96.96559,40
106.1768,48
113.39632,42
116.07098,355
118.89072,39
122.35442,47
123.99543,44

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
53.55353,16
60.04465,1000
64.92746,229
68.33904,16
71.38179,15
88.0394,158
88.07578,16
90.24393,15
100.52869,13
106.05013,49

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
51.02316,13
53.03608,17
53.03889,259
55.01809,12
55.05462,17
58.0654,346
59.07323,162
72.05571,134
72.08086,49
73.03986,46
73.08431,17
76.03942,139
77.03881,35
81.03368,30
91.80923,11
95.04236,18
95.04927,353
100.11222,132
101.03485,89
105.04481,120
118.06554,1000

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
53.92603,31
61.12477,31
63.43273,36
70.06536,94
74.96571,36
83.97828,37
84.04454,108
86.35622,36
86.55911,35
90.63529,33
96.67071,33
97.07648,79
97.23365,34
108.01149,648
125.07117,314
125.09138,56
125.10737,328
126.02211,1000

Name: 4-HYDROXYPHENYL ACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CC(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
67.0544,22
69.07022,48
71.04989,24
79.05434,219
83.04929,226
93.0702,32
95.04936,82
97.06499,101
107.04929,814
107.08575,37
108.08077,47
110.09668,45
111.08087,32
112.1123,36
120.30973,22
124.07577,39
124.09967,23
125.06001,1000
125.99768,31
135.11853,27
136.11253,35
148.56769,23
152.07106,24
152.10713,44
152.14378,250

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
51.28653,8
51.61637,7
55.05452,144
56.04988,43
57.07016,198
59.04951,11
64.2706,7
70.06507,9
73.59959,9
74.02379,95
82.06528,451
83.08554,23
84.08102,82
89.05984,221
99.09158,33
100.07581,331
100.11211,34
101.07887,11
101.09624,42
105.03432,10
107.07069,53
116.95197,9
118.43121,8
118.96694,10
127.08709,19
128.0708,1000
129.07391,16
145.09734,118
146.08136,106
162.11253,11
162.14905,24
163.10799,100

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
52.92872,10
54.29608,11
69.20298,11
81.32437,11
112.11217,13
118.0652,23
130.0659,11
130.14211,20
132.08061,41
144.08069,75
146.0603,490
146.07344,24
147.06355,17
149.02367,20
159.09109,60
170.05966,28
188.07089,1000
189.07373,41
205.09763,22

Name: ACETYL-CARNITINE
Precursor_mz: 204.123034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Formula: C9H17NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
60.08103,175
85.02852,1000
86.0317,7
144.10213,34
145.04973,179
204.12334,502

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
54.01294,12
54.94404,13
55.05449,19
57.07005,51
58.35817,13
61.88616,13
68.74374,16
72.08083,88
73.08414,16
74.09637,46
84.04447,172
89.05968,57
90.0302,14
98.09665,88
100.1122,1000
101.09637,18
101.11562,28
104.90107,12
107.07045,13
112.36193,12
116.07081,127
116.10707,129
130.05006,44
144.13857,264
145.04999,21
161.16553,34

Name: SUCROSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
55.01816,50
57.03386,40
61.02861,27
64.28835,13
69.0337,147
71.04931,15
73.02859,38
78.44727,15
85.02849,962
85.2097,14
91.80398,13
97.02849,331
97.03499,28
99.04419,67
101.0233,25
109.02857,28
115.03902,44
127.03907,1000
145.04965,782
163.06027,137
180.08791,45
198.09872,21
218.51358,32

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
61.23276,11
66.17257,12
68.95974,12
72.08048,12
73.44545,11
88.02159,14
118.08639,21
130.05035,12
132.08102,19
141.48412,13
151.93857,13
174.12823,214
175.05798,1000

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
61.23276,11
66.17257,12
68.95974,12
72.08048,12
73.44545,11
88.02159,14
118.08639,21
130.05035,12
132.08102,19
141.48412,13
151.93857,13
174.12823,214
175.05798,1000

Name: HYPOTAURINE
Precursor_mz: 110.0270255
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
SMILES: C(CS(=O)O)N
Formula: C2H7NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
57.03158,26
67.05434,25
70.06533,126
82.06527,31
92.01649,1000
109.07641,78
110.02708,671

Name: THREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
56.03303,9
56.04975,551
56.40785,9
57.03376,29
57.05308,10
69.95844,9
74.06015,1000
75.79362,12
83.98243,12
84.04427,37
102.05507,257
119.06824,12
120.05571,32
120.06567,66

Name: GLUTAMINE
Precursor_mz: 147.0764182
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES: C(CC(=O)N)C(C(=O)O)N
Formula: C5H10N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
56.04974,12
67.71469,9
74.12339,9
84.04447,1000
85.02838,12
85.0478,28
101.07094,61
102.05479,34
118.82362,10
123.96448,49
130.05,719
131.05368,19
147.07579,48

Name: NAD
Precursor_mz: 664.1169476
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-O
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
Formula: C21H28N7O14P2+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
97.02848,85
123.05518,12
136.06189,1000
137.06532,7
232.08293,134
250.0932,13
330.06018,9
348.07047,126
428.03674,359
429.0376,8
444.09177,17
524.05756,86
542.06769,25

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
58.06536,117
59.07318,149
118.0863,1000

Name: 3-SULFINO-ALANINE
Precursor_mz: 154.0168547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)S(=O)O
Formula: C3H7NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
70.02884,14
71.03677,15
73.02829,12
74.02371,1000
75.02687,8
75.44365,7
80.59397,6
88.03932,185
89.04717,151
104.83988,7
108.01151,111
109.95956,8
121.0373,7
136.00653,180
154.01695,121

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 41
55.01815,12
56.04964,22
56.32784,11
57.03355,16
57.97227,11
60.04459,434
61.0286,30
61.42625,12
68.04955,23
69.03347,54
70.06525,62
72.04446,706
73.0286,22
80.04935,44
81.03331,24
84.04444,987
85.02847,290
85.04773,16
86.05994,35
87.83486,12
90.05494,18
96.04449,115
97.02825,73
98.06007,254
99.04437,19
102.05476,43
103.03876,33
108.04447,48
109.02808,25
114.05499,113
115.03897,19
116.0701,19
126.05483,249
127.03893,79
144.05341,24
144.06555,348
145.04984,14
162.07611,1000
163.07893,26
179.06325,22
180.08641,59

Name: TRYPTOPHAN
Precursor_mz: 205.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
74.02354,9
118.06516,32
130.06519,6
132.08098,35
142.06551,7
144.08093,93
146.06015,534
147.06384,15
159.09169,74
160.07576,6
170.06039,33
188.07074,1000
189.07423,35
205.0975,11

Name: O-SUCCINYL-HOMOSERINE
Precursor_mz: 220.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GNISQJGXJIDKDJ-YFKPBYRVSA-N
SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
Formula: C8H13NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
56.04974,170
73.02846,11
74.02374,58
74.06012,331
84.04449,40
85.02866,7
101.02341,162
102.05504,1000
103.05864,11
120.06563,277
126.05477,8
138.05527,5
184.06052,28
202.07059,22
220.0817,128

Name: 2-DEOXY-GLUCOSE
Precursor_mz: 165.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMURAAUARKVCB-CERMHHMHSA-N
SMILES: C1C(C(C(OC1O)CO)O)O
Formula: C6H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
57.37226,7
59.06073,8
83.06045,18
107.06024,8
119.0858,11
120.08079,9
124.08702,113
128.61496,6
145.3961,7
148.03987,16
148.08658,12
164.14415,8
165.06599,1000
165.07762,153

Name: PARAXANTHINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
124.05068,159
142.06125,72
181.07208,1000

Name: 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
97.02851,52
136.06194,1000
137.0652,11
218.65106,11
348.07059,79

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
57.04496,1000
74.07135,447

Name: DOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CCN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
91.05434,60
109.06483,7
119.04932,63
136.07579,37
137.05989,1000
138.0632,28
154.08635,8

Name: LYSINE
Precursor_mz: 147.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
SMILES: C(CCN)CC(C(=O)O)N
Formula: C6H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
53.92712,8
57.48108,9
84.08091,1000
85.08441,21
99.95644,9
102.25993,10
108.77143,10
123.96523,13
129.1028,10
130.08655,309
137.47672,9
147.11305,23

Name: KYNURENINE
Precursor_mz: 209.0920683
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
Formula: C10H12N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
55.40491,7
60.45352,8
60.45696,7
66.89415,7
70.40234,6
72.0808,7
74.02374,160
79.8308,8
88.03934,31
92.91254,8
94.06521,1000
95.06874,24
97.07583,13
99.0078,93
100.81628,8
104.04945,20
116.03429,11
118.06521,81
120.04447,208
132.0444,21
136.07582,459
137.07906,17
139.12299,49
146.06015,535
147.06352,24
150.05516,260
163.08658,117
164.07028,68
174.05511,308
175.05809,9
192.06564,685
193.06964,26
208.82748,8
209.09207,56

Name: ADENOSINE 5'-MONOPHOSPHATE
Precursor_mz: 348.0703604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula: C10H14N5O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
97.02843,52
136.06184,1000
137.06612,14
348.07028,79

Name: 1,3-DIAMINOPROPANE
Precursor_mz: 75.09167433
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES: C(CN)CN
Formula: C3H10N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
58.06539,94
74.0965,1000
75.09279,6
75.09979,90

Name: 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID
Precursor_mz: 102.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: C1CC1(C(=O)O)N
Formula: C4H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
55.92918,13
56.04972,387
57.07008,30
58.06538,382
60.63662,12
72.0808,185
74.0965,1000
80.17529,14
80.50802,15
101.07199,17
101.07925,58

Name: ARGININE
Precursor_mz: 175.1189517
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN=C(N)N
Formula: C6H14N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
60.05581,620
66.22932,5
70.0652,713
71.04877,7
71.0684,13
72.07734,6
72.08091,58
98.06,7
112.08696,55
113.07117,5
114.10253,19
115.08656,16
116.07061,613
117.07415,12
130.09752,211
133.09685,9
138.09845,6
157.10881,38
158.09251,202
175.11894,1000

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
70.02886,22
70.06526,35
72.08087,106
75.93554,8
86.08408,9
88.03934,1000
89.04269,7
98.09649,82
100.11197,36
101.10753,5
114.09137,24
114.95638,22
115.123,47
115.95428,23
115.96429,11
116.95225,8
116.96288,8
116.97093,16
117.98002,19
118.96758,7
119.97536,7
126.12775,7
132.95667,10
132.9671,17
133.96494,21
133.97508,6
141.13885,42
143.15472,12
144.95706,7
161.96996,12
162.96872,16
169.17001,22
186.01672,16

Name: CYSTATHIONINE
Precursor_mz: 223.0747039
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ILRYLPWNYFXEMH-WHFBIAKZSA-N
SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
Formula: C7H14N2O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
56.04972,68
88.02159,279
88.03902,12
134.02707,1000
135.03107,13
136.04312,6
177.06935,7
223.07472,137

Name: CYTIDINE 5'-DIPHOSPHOCHOLINE
Precursor_mz: 489.1146069
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
Formula: C14H26N4O11P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
86.09647,18
97.02847,14
104.10706,20
112.0506,28
166.06157,6
184.07333,802
185.07689,8
226.08214,58
246.02872,21
264.03961,1000
265.04248,11
267.03867,11
280.09442,34
360.0607,302
361.06464,6
378.0712,149
489.11484,87

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
64.0129,9
70.06524,1000
71.06845,27
86.07172,10
111.00725,11
113.32881,10
115.08674,65
116.07069,440
117.07401,14
121.4207,9
133.09724,12

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
54.67839,5
57.47757,6
57.56867,5
58.06549,11
60.30033,5
68.04961,308
71.46171,5
72.78181,6
86.06013,1000
87.06339,17
114.05513,33
131.11147,6
132.06566,384

Name: N-METHYL-ASPARTIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
SMILES: CNC(CC(=O)O)C(=O)O
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
51.159,7
60.04474,12
82.58881,8
84.04449,84
88.03935,1000
89.04267,14
89.08576,8
90.84599,8
102.05503,344
148.06052,109

Name: N-METHYL-GLUTAMATE
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XLBVNMSMFQMKEY-BYPYZUCNSA-N
SMILES: CNC(CCC(=O)O)C(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
70.06527,14
85.02859,28
98.06015,1000
99.06331,17
116.07072,700
117.07397,16
131.03416,20
139.9782,5
144.06569,389
145.06845,8
162.07623,355

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
89.07114,5
105.99587,66
124.00644,1000
125.00948,6
170.01198,112

Name: HOMOCYSTINE
Precursor_mz: 269.062425
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
Formula: C8H16N2O4S2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
56.04967,17
74.09653,75
88.02161,289
90.03728,366
118.03218,146
134.02715,743
135.03152,10
136.04285,1000
137.04553,14
269.06229,5

Name: XANTHOSINE
Precursor_mz: 285.0829601
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Formula: C10H12N4O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
55.01812,38
57.03374,77
59.04932,8
61.02881,13
69.03365,28
71.01286,14
73.02855,51
85.02845,60
87.04426,19
97.02848,31
103.03905,16
110.03515,8
115.03905,73
133.0497,113
136.01411,22
153.04083,1000
154.02496,18
154.04587,11

Name: THYROTROPIN RELEASING HORMONE
Precursor_mz: 363.1775292
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-N
SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
Formula: C16H22N6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
70.06521,258
84.04491,13
110.07134,219
114.05489,5
115.08666,1000
116.09013,20
166.06126,84
176.08188,168
204.07675,62
218.48221,5
218.50447,12
221.1033,865
222.10611,36
231.08714,5
234.13501,7
235.11935,5
249.09827,932
250.10153,36
263.11371,38
346.15344,21
363.17752,535

Name: PIPECOLIC ACID
Precursor_mz: 130.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXEACLLIILLPRG-YFKPBYRVSA-N
SMILES: C1CCNC(C1)C(=O)O
Formula: C6H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
56.05001,7
84.08089,1000
85.08412,25
130.0864,328

Name: AGMATINE
Precursor_mz: 131.1291225
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES: C(CCN=C(N)N)CN
Formula: C5H14N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
54.28918,8
59.74096,7
60.05581,394
72.08084,1000
73.08407,25
78.48154,9
92.81218,9
97.07596,66
114.0934,15
114.10259,275
115.01686,9
115.1058,11
127.26234,9
131.12921,133

Name: N-ALPHA-ACETYL-ASPARAGINE
Precursor_mz: 175.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXFOXFJUNFFYMO-BYPYZUCNSA-N
SMILES: CC(=O)NC(CC(=O)N)C(=O)O
Formula: C6H10N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
52.62534,19
57.80233,24
58.06537,69
59.0686,33
60.04453,76
63.05494,18
67.33278,18
67.55556,23
70.02505,28
70.02884,203
74.02377,38
87.05531,282
87.09951,19
88.02203,26
88.03353,37
88.03938,704
90.63045,20
100.11198,73
101.10885,27
101.11568,81
103.25408,22
115.0499,24
116.03381,94
129.14665,79
130.04987,369
133.0609,437
158.04495,569
174.05019,1000
174.12761,203
174.20451,85
175.05426,209

Name: GLUCOSAMINIC ACID
Precursor_mz: 196.0815631
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UFYKDFXCZBTLOO-TXICZTDVSA-N
SMILES: C(C(C(C(C(C(=O)O)N)O)O)O)O
Formula: C6H13NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 48
55.01814,14
60.04461,43
67.0544,34
68.04948,23
69.03352,13
69.0701,18
70.06536,15
72.04441,191
73.02809,19
74.02368,125
76.49811,10
78.35783,11
81.06994,37
84.04436,69
85.0283,61
86.06009,21
92.28195,12
93.5695,17
95.08538,46
96.04452,25
98.05997,38
103.11655,13
103.66778,12
104.0341,15
105.74203,12
107.0853,14
112.03939,19
112.10273,13
114.05503,142
115.03908,56
118.42415,11
119.08529,14
131.24504,13
132.06552,1000
133.04961,100
133.06912,19
140.10666,15
142.04901,17
150.0762,278
150.08994,18
160.06058,39
161.60651,13
172.28384,16
176.99974,14
178.07059,86
178.15973,15
195.15753,40
196.08163,778

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
72.08086,1000
73.08408,13

Name: DEOXYCARNITINE
Precursor_mz: 146.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCCC(=O)[O-]
Formula: C7H15NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
59.25951,7
60.081,488
63.25574,8
75.60625,8
84.96259,7
87.04414,1000
88.04741,16
117.17423,9
146.11769,768

Name: THIAMINE
Precursor_mz: 265.1123072
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
Formula: C12H17N4OS+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
81.04487,19
122.07128,1000
123.07514,14
144.04781,244
265.11252,13

Name: ADENOSINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
69.03358,44
97.0285,15
98.98419,101
136.06184,1000
137.06691,10
164.99483,6
195.0051,5
202.07187,17
213.01593,25
330.05966,522

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
57.07014,137
65.7603,42
67.05427,43
69.06998,1000
71.04922,371
72.08069,40
74.09654,153
74.24794,42
84.08068,62
86.0967,85
88.07603,40
89.0596,108
95.04921,38
103.03918,68
113.05968,192
130.06525,55
130.159,394
131.07001,95

Name: 5-METHYLCYTOSINE
Precursor_mz: 126.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
SMILES: CC1=C(NC(=O)N=C1)N
Formula: C5H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
56.04969,5
83.06046,38
108.05552,26
109.03969,58
126.06622,1000

Name: NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
Precursor_mz: 189.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MXNRLFUSFKVQSK-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N
Formula: C9H20N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
60.08098,483
61.08427,8
61.62997,5
84.08086,861
85.0842,18
86.0965,7
102.09174,8
106.64381,5
130.08636,1000
131.08974,20
144.13869,32
189.15979,763

Name: CYTIDINE 2',3'-CYCLIC MONOPHOSPHATE
Precursor_mz: 306.0485624
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
SMILES: C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
Formula: C9H12N3O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
98.98457,9
112.05056,1000
113.0541,9
178.06126,40
306.04858,56

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
53.03862,8
57.03373,39
59.04929,5
61.02858,16
69.03357,69
71.01279,16
71.04921,28
73.02841,14
75.04424,21
81.03345,27
99.04405,59
117.05444,17
172.08682,31
200.08199,22
216.07661,29
243.0876,788
244.0927,26
316.13016,5
341.12491,8
359.13501,53
377.14539,1000

Name: URIDINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 567.0622966
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HSCJRCZFDFQWRP-LPTOLDDLSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
59.62659,10
62.21324,10
97.02847,1000
98.03147,20
113.03437,27
155.5155,11
176.99483,15
179.39194,17
189.99953,12
190.26588,11
209.05489,18
216.97623,55
227.06641,21
249.39845,12
274.97119,17
307.03253,13
369.0275,11
405.01001,27
537.31342,12
550.1369,11

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
54.51498,12
80.31642,12
91.05422,270
118.06537,26
119.0492,314
126.17771,18
136.07582,1000
137.07924,32
153.13872,19

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
60.08101,151
85.0285,32
102.09142,41
103.03905,188
162.11263,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
60.08101,151
85.0285,32
102.09142,41
103.03905,188
162.11263,1000

Name: N-ALPHA-ACETYL-LYSINE
Precursor_mz: 189.1233684
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VEYYWZRYIYDQJM-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCCCN)C(=O)O
Formula: C8H16N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
60.04464,18
80.52884,5
84.08086,841
85.06493,23
85.08421,21
101.10747,52
112.07575,20
126.09151,148
127.57653,5
129.10236,1000
130.08643,377
130.10541,23
131.08994,13
144.101,7
147.09958,11
147.11287,200
153.10248,66
154.08623,12
171.1125,56
172.09677,88
172.11385,6
189.12344,504

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
93.03352,6
117.04469,35
120.04406,5
133.05223,5
135.0558,13
136.03949,24
148.03951,25
164.03421,25
168.02928,85
181.06087,1000
182.0641,23
210.03986,71
226.21646,37
227.06631,63

Name: ADENOSINE-5'-DIPHOSPHOGLUCOSE
Precursor_mz: 590.089476
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N
Formula: C16H25N5O15P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
97.02845,14
136.0619,1000
137.06593,12
178.07225,6
216.88606,9
216.91176,13
232.08411,13
302.69653,6
330.06049,9
348.07043,136
348.11749,9
428.0368,357
429.0386,11
441.7114,5

Name: GUANOSINE 5'-DIPHOSPHO-MANNOSE
Precursor_mz: 606.084429
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
Formula: C16H25N5O16P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
97.02847,39
152.05687,1000
153.06006,14
171.08479,5
216.85117,23
302.68689,8
444.03217,94

Name: ISOLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES: CCC(C)C(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
53.85677,6
54.32283,5
69.07001,97
86.0965,1000
87.09997,20
104.90205,7
118.42557,7
122.09455,7
132.10184,16

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
50.73042,7
53.99925,7
58.06542,27
62.92923,12
68.04971,24
69.0293,11
69.03363,296
86.06017,262
87.04417,1000
88.0473,15
103.13129,41
104.07069,43

Name: SERINE
Precursor_mz: 106.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)O
Formula: C3H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
60.04461,1000
61.04808,10
64.92751,10
70.02886,20
88.03935,159
106.04992,48

Name: CYTOSINE
Precursor_mz: 112.0505378
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
SMILES: C1=C(NC(=O)N=C1)N
Formula: C4H5N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
69.04491,41
94.04008,10
95.02407,103
95.03095,5
112.05061,1000

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
77.63887,15
84.04453,79
92.61618,14
97.07639,15
105.7782,14
108.0114,531
108.70338,15
108.99531,19
112.09252,13
124.72543,13
125.07098,153
125.09087,31
125.10719,63
126.022,1000

Name: CITRULLINE
Precursor_mz: 176.1029673
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CNC(=O)N
Formula: C6H13N3O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
70.06525,346
97.07611,7
113.07098,503
114.04617,6
114.05503,84
114.07426,10
115.08671,139
116.0707,99
133.09756,12
141.06607,19
142.04988,7
159.07654,1000
160.08025,24
176.10266,32

Name: CYTIDINE
Precursor_mz: 244.0927965
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
Formula: C9H13N3O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
112.05065,1000
113.05466,10

Name: INOSINE
Precursor_mz: 269.0880455
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Formula: C10H12N4O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
137.04585,1000
138.05049,11

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
55.01816,106
55.35367,16
58.06208,35
58.0653,482
58.06855,30
60.04427,17
68.04946,61
70.06509,63
70.22586,19
72.04422,53
72.08062,17
73.02831,34
75.09181,99
82.42464,17
86.06007,1000
86.09653,104
87.06317,26
87.09145,39
88.07587,22
92.4785,19
96.04439,51
98.09649,884
114.05502,708
115.0396,22
115.12302,620
116.13932,19
124.55328,21
132.06552,61

Name: 1-METHYLNICOTINAMIDE
Precursor_mz: 137.0714879
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LDHMAVIPBRSVRG-UHFFFAOYSA-O
SMILES: C[N+]1=CC=CC(=C1)C(=O)N
Formula: C7H9N2O+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
92.04946,7
94.06517,94
110.06013,24
137.07103,1000

Name: 5'-DEOXYADENOSINE
Precursor_mz: 252.1091153
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
SMILES: CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
Formula: C10H13N5O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
73.02851,18
117.05506,8
136.06189,1000
137.06657,11
252.10916,92

Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
Precursor_mz: 309.048228
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula: C9H13N2O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
54.41924,8
70.67351,9
74.04743,8
81.03359,1000
82.03703,13
85.69315,8
90.9775,9
101.14363,11
127.9593,9
146.13382,12
219.28477,23
224.37424,10
302.68481,11

Name: XANTHOSINE 5'-MONOPHOSPHATE
Precursor_mz: 365.0492906
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Formula: C10H13N4O9P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
69.03358,12
82.56817,5
97.02848,1000
98.03197,15
110.14426,5
118.43064,5
153.04076,303
154.02521,8
213.01587,10
228.78793,5
302.68369,8

Name: FLAVIN ADENINE DINUCLEOTIDE
Precursor_mz: 786.1644107
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Formula: C27H33N9O15P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
81.03355,11
97.0284,33
99.04414,13
136.06189,1000
137.0667,15
218.49916,7
242.0809,7
243.08749,50
250.09386,51
323.11636,13
334.09464,10
341.12445,53
348.0705,538
349.07352,22
359.13501,81
360.13541,7
396.09576,74
397.0834,11
403.08066,5
421.09106,66
422.08017,10
428.03842,15
439.10117,481
440.10498,36
457.11072,7
535.1225,10

Name: ORNITHINE
Precursor_mz: 133.0971536
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CN
Formula: C5H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
53.52186,11
59.3435,12
70.06522,1000
74.78719,10
84.92488,14
87.22723,11
102.25865,12
104.90282,15
106.92171,11
115.087,53
116.07066,362
116.08001,19
117.07423,17
120.49267,14
133.0993,13

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LFTYTUAZOPRMMI-LDDHHVEYSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
52.7815,9
56.69105,10
60.04461,177
64.54523,10
69.78085,11
71.605,9
81.03368,13
84.04456,25
96.04424,88
97.02837,155
98.05994,92
105.93292,11
108.04449,47
109.02862,19
116.0694,9
126.05508,260
127.03928,40
138.05505,598
139.05809,13
144.06554,674
145.06981,11
150.05463,13
154.67766,11
168.0656,234
178.68376,10
186.07611,1000
204.08673,994
205.09027,27
339.97815,10
411.95425,10
542.83936,10

Name: HOMOCYSTEINE THIOLACTONE
Precursor_mz: 118.0321108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KIWQWJKWBHZMDT-VKHMYHEASA-N
SMILES: C1CSC(=O)C1N
Formula: C4H7NOS
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
52.62993,8
56.04972,340
65.87266,8
66.85658,7
73.0109,50
90.03728,1000
91.04071,14
100.02158,106
101.00547,36
111.70731,8
118.03211,96

Name: O-PHOSPHO-SERINE
Precursor_mz: 186.0161996
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)OP(=O)(O)O
Formula: C3H8NO6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
70.02889,24
70.06523,33
72.08089,77
75.93557,7
86.08389,5
88.02189,14
88.03936,1000
89.04276,10
98.09653,61
100.11235,28
114.09132,19
114.95642,23
115.12298,38
115.95428,22
115.96422,13
116.95253,5
116.97194,19
117.97985,21
118.96712,6
126.1279,6
132.95679,8
132.96721,15
133.96487,17
133.9752,6
141.13858,34
143.15457,10
144.95746,6
150.96806,5
161.96988,9
162.96689,13
169.17023,15
186.01617,20

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE
Precursor_mz: 339.0700261
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Formula: C9H15N4O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
51.96823,6
55.05442,22
57.06997,42
67.05433,14
67.54239,7
69.03328,8
69.06997,61
71.08546,34
81.06986,27
83.08546,72
84.05552,10
85.10111,22
85.52464,6
86.05987,11
93.06989,11
95.08537,30
97.0284,851
97.06445,13
97.10124,51
98.03168,9
98.10435,6
100.07521,18
107.08553,11
109.10115,20
110.03489,861
111.03832,11
111.08018,12
111.1168,31
114.09128,22
121.10082,26
123.1172,11
125.09592,14
125.13203,9
127.06143,974
128.04544,1000
128.10614,12
129.04866,7
135.11646,29
136.05013,12
139.11235,10
140.0457,10
142.12196,9
145.57652,7
149.13257,21
152.04503,29
156.13832,12
163.14813,10
164.04532,19
169.07179,15
170.05576,23
178.061,17
188.04552,19
190.35698,8
205.07204,14
206.05602,327
224.06688,115
226.33611,8
303.30402,27
304.03024,21
321.31573,31
322.04269,29
338.34128,102
339.07037,54

Name: GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 346.0547104
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O
Formula: C10H12N5O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
152.05675,1000
153.05962,11
346.05469,104

Name: S-(5'-ADENOSYL)-L-HOMOCYSTEINE
Precursor_mz: 385.1288648
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
Formula: C14H20N6O5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
88.02155,150
97.02847,30
99.04413,9
134.02711,931
135.03004,11
136.0619,1000
137.06497,11
218.25778,7
232.06429,10
250.0744,91
338.34018,8
385.12836,37

Name: URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE
Precursor_mz: 608.0888457
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Formula: C17H27N3O17P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
60.04469,26
69.93596,6
81.03358,10
84.04445,18
96.04455,33
97.02853,301
98.06007,50
109.02836,20
113.59736,6
124.03925,9
126.04459,14
126.05507,200
126.84929,6
127.03894,18
138.05513,1000
139.05836,15
144.06564,279
168.06566,460
169.06865,10
176.99431,9
179.39423,7
186.07626,514
187.08002,8
204.08685,894
205.08977,23
216.84872,34
265.35043,8
282.38727,8
358.77161,6
365.36914,7
405.00836,12

Name: HISTAMINE
Precursor_mz: 112.0869233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CCN
Formula: C5H9N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
68.04964,29
83.06048,83
95.06043,1000
96.05766,6
96.06345,23
112.08697,241

Name: ADENINE
Precursor_mz: 136.0617712
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: C1=NC2=NC=NC(=C2N1)N
Formula: C5H5N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
94.03971,5
119.03512,19
136.06184,1000

Name: NORMETANEPHRINE
Precursor_mz: 184.0968193
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YNYAYWLBAHXHLL-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(CN)O)O
Formula: C9H13NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
58.06534,12
65.77736,9
66.55805,9
70.06524,38
72.08087,783
74.52534,10
77.38188,11
86.06156,9
96.08091,110
97.07523,10
98.09647,75
106.06509,43
111.09149,12
112.09928,11
112.95403,10
113.10738,1000
114.09142,65
121.06467,33
127.20306,10
129.69321,10
134.06013,67
139.12312,123
140.12666,17
141.13876,78
149.05981,81
159.77281,11
166.08633,278
167.08955,15
170.29904,12

Name: INDOXYL SULFATE
Precursor_mz: 214.016876
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
Formula: C8H7NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
51.02363,6
53.03887,175
57.07013,92
57.0732,7
72.08096,38
77.03864,33
81.03362,20
95.04926,206
105.04485,74
134.05986,9
141.00061,1000
142.00403,18
158.02719,610
159.02998,12

Name: SELENOCYSTAMINE
Precursor_mz: 248.940367
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNGIKJLVQNCRRC-UHFFFAOYSA-N
SMILES: C(C[Se][Se]CCN)N
Formula: C4H12N2Se2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
121.95058,16
186.856,18
201.884,11
202.88631,33
203.88278,1000
204.88646,7
248.93968,16

Name: 4-GUANIDINOBUTANOIC ACID
Precursor_mz: 146.0924026
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN=C(N)N
Formula: C5H11N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
54.44428,8
54.44814,7
58.0653,13
60.05589,199
62.50463,8
67.29868,10
69.03363,11
83.55969,9
86.06013,518
87.04417,713
87.0637,13
100.11176,19
104.07069,210
111.05531,83
128.08186,128
129.0657,37
131.53996,10
142.28635,10
146.09251,1000

Name: MANNOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
56.04972,15
57.03378,5
60.04461,195
61.02858,15
68.04951,22
69.03374,34
70.06511,23
72.04452,316
73.02856,10
80.04942,12
81.0338,11
84.04447,483
85.0285,117
85.04774,8
86.06012,10
90.05502,7
91.03984,5
96.04444,51
97.0285,74
98.06015,115
99.04415,7
102.05489,24
102.64313,5
103.03898,7
108.04468,11
109.0279,6
114.05491,66
115.03889,23
116.07117,7
126.05506,133
127.03907,46
132.06488,8
144.06563,232
145.04967,14
145.069,7
161.77789,6
162.07619,1000
163.07928,26
176.72823,6
179.06421,24
179.12636,5
179.14297,10
180.06821,6
180.08673,121

Name: GUANOSINE 5'-MONOPHOSPHATE
Precursor_mz: 364.0652751
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Formula: C10H14N5O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
97.02847,47
152.05678,1000
153.0611,12
364.0657,6

Name: N-ACETYLPUTRESCINE
Precursor_mz: 131.1178891
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KLZGKIDSEJWEDW-UHFFFAOYSA-N
SMILES: CC(=O)NCCCCN
Formula: C6H14N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
53.59245,9
60.04481,30
67.26836,10
72.04453,138
72.08088,643
73.96048,11
104.89399,11
114.09146,1000
115.09492,24
128.7832,12
131.11807,108

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
52.29514,5
58.99553,7
61.01086,135
71.40962,6
73.01058,9
73.02884,5
73.0806,5
74.006,43
77.18163,6
86.99004,15
88.02165,90
88.03945,14
89.00563,1000
90.00905,7
102.98483,26
105.00047,22
107.01608,8
116.01652,155
117.00058,223
119.74577,6
120.7907,5
134.02713,366
135.01118,248
144.99542,11
162.02222,57
163.00609,944
164.00932,15
178.79671,5
180.03258,199

Name: INOSINE 5'-MONOPHOSPHATE
Precursor_mz: 349.054376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
Formula: C10H13N4O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
97.02851,108
137.04591,1000
138.05016,11
218.67979,5

Name: 2-AMINO-2-METHYLPROPANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FUOOLUPWFVMBKG-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)O)N
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
58.06535,1000
59.04927,22
59.06869,16
62.92928,39
74.09638,10
75.09974,19
87.04399,12
103.12469,8
103.13111,137
104.07054,29

Name: NORLEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCCC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
57.43198,7
62.19869,10
66.43899,8
68.67379,9
69.06998,34
86.09647,1000
87.09991,18
98.09652,8
132.10181,12

Name: HISTIDINOL
Precursor_mz: 142.097488
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZQISRDCJNBUVMM-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(CO)N
Formula: C6H11N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
59.41253,9
60.04454,34
60.5926,11
62.64487,11
63.8084,10
69.04496,15
81.04482,700
82.0479,13
83.06042,81
95.06046,207
107.06027,45
124.08704,1000
125.07095,173
125.09035,44
135.46864,12
142.09763,383

Name: ADENOSINE
Precursor_mz: 268.1040299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Formula: C10H13N5O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
57.03374,12
73.02856,7
85.02837,11
115.03905,9
133.04944,12
136.06192,1000
137.06638,14
268.10419,245

Name: THYMIDINE 5'-MONOPHOSPHATE
Precursor_mz: 323.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Formula: C10H15N2O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
53.03893,14
81.03356,1000
82.03724,17
127.05016,42
207.07681,17

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
57.03369,17
61.02864,120
61.6872,11
69.03349,48
70.58484,8
73.02853,54
85.02851,805
91.03907,405
97.0285,250
99.04419,43
103.03907,31
109.02853,45
115.03909,29
127.0391,635
145.04967,877
154.67758,9
163.06029,1000
164.0632,16
217.18483,39
220.29341,13
271.08087,19
289.09131,24
302.6727,14
325.11292,163

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-QWWZWVQMSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
58.0654,11
68.04964,127
86.06012,1000
87.06343,15
118.42467,6
132.06561,188

Name: 4-IMIDAZOLEACETIC ACID
Precursor_mz: 127.0502034
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1=C(NC=N1)CC(=O)O
Formula: C5H6N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
81.04481,1000
82.04814,17
99.05529,16
127.05032,252

Name: METHIONINE SULFOXIMINE
Precursor_mz: 181.0641393
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
SMILES: CS(=N)(=O)CCC(C(=O)O)N
Formula: C5H12N2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
56.04972,233
62.99022,5
72.04446,12
74.02371,111
74.0601,225
80.01649,155
84.04445,77
85.02845,12
100.03931,13
102.05502,1000
103.05849,13
163.054,12
164.03691,5
181.06401,71

Name: N1-ACETYLSPERMINE
Precursor_mz: 245.2335875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES: CC(=O)NCCCNCCCCNCCCN
Formula: C12H28N4O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
58.06544,36
72.08088,32
84.08076,60
99.09158,15
100.07576,691
103.03903,5
112.11217,574
113.11539,14
129.13873,1000
130.14215,23
171.14932,789
172.1523,16
220.56097,9
227.22334,26
245.23376,613

Name: ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE
Precursor_mz: 330.0597958
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
Formula: C10H12N5O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
52.14614,7
62.63844,6
62.86919,6
69.03345,7
73.55975,7
81.5343,6
86.5479,6
97.02844,50
98.98418,35
104.90312,7
114.97063,7
136.06194,1000
137.06615,11
176.99492,14
214.07291,8
232.08295,25
280.87735,9
312.04965,59
330.05991,642

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
52.47099,151
55.05445,187
55.31026,136
62.86485,127
72.08095,910
76.79762,183
83.97709,182
90.05487,1000

Name: CHOLINE
Precursor_mz: 104.1075391
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CCO
Formula: C5H14NO+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
58.06531,24
59.07317,9
60.08098,248
104.10703,1000

Name: 3-METHYLHISTAMINE
Precursor_mz: 126.1025734
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CPAGZVLINCPJEH-UHFFFAOYSA-N
SMILES: CN1C=NC=C1CCN
Formula: C6H11N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
59.09723,6
68.04941,9
95.06031,13
96.0682,207
97.06921,8
97.07611,150
109.07607,519
110.07943,16
126.10262,1000

Name: ACETYLCHOLINE
Precursor_mz: 146.1181038
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES: CC(=O)OCC[N+](C)(C)C
Formula: C7H16NO2+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
60.08101,59
87.04417,1000
88.04755,21
146.11771,101

Name: THEOBROMINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
110.0712,16
135.06685,10
137.08237,24
138.06621,134
163.06146,10
181.07196,1000

Name: GLUCOSAMINE 6-SULFATE
Precursor_mz: 260.0434634
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MTDHILKWIRSIHB-QZABAPFNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Formula: C6H13NO8S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 43
50.17838,6
56.04959,29
57.03361,7
58.44247,6
60.04458,182
68.04944,22
69.03355,9
70.00322,6
70.06514,17
72.04449,477
75.78894,6
80.04946,13
81.03347,11
83.20243,6
84.04448,258
85.02846,57
86.06037,9
96.04425,29
97.02855,32
98.0601,77
99.04397,9
102.05482,20
108.04451,30
108.77286,6
109.02764,10
114.05511,14
115.03875,7
126.05507,82
127.03914,23
140.82512,7
144.06575,104
162.07622,289
162.09166,15
166.01727,32
166.34653,7
170.01193,10
182.01274,12
206.01265,14
220.19389,13
224.02217,63
242.03299,1000
243.03613,16
260.04361,49

Name: ALLOTHREONINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: CC(C(C(=O)O)N)O
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
51.80649,17
56.04975,1000
57.03376,60
58.06549,20
64.76543,17
71.71171,19
74.02397,35
74.06013,984
84.0446,278
86.96883,16
101.73973,20
102.05509,875
103.05821,31
120.05607,25
120.06535,52

Name: HISTIDINE
Precursor_mz: 156.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)N
Formula: C6H9N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
82.05289,7
83.06049,20
93.04467,11
95.06047,60
110.07137,1000
111.07519,15
156.07692,243

Name: 5-HYDROXYLYSINE
Precursor_mz: 163.1077183
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YSMODUONRAFBET-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)C(CN)O
Formula: C6H14N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
55.05452,48
56.0498,45
57.07013,9
70.06523,6
74.02377,84
82.06525,516
83.06865,11
84.08094,89
89.05971,7
99.09187,30
100.07581,320
101.06007,10
101.07913,9
117.10224,10
127.08672,15
128.07079,1000
129.07433,23
145.09738,139
146.08142,109
146.10097,6
163.10788,92

Name: BILIVERDIN
Precursor_mz: 583.2551108
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RCNSAJSGRJSBKK-NSQVQWHSSA-N
SMILES: CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O
Formula: C33H34N4O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 52
209.10783,8
225.10242,9
227.11775,19
237.10283,16
238.10977,17
239.11787,10
251.11771,11
253.09964,6
253.13351,30
255.11217,5
267.11301,6
269.12808,37
271.10757,28
271.14383,6
279.1123,21
282.27811,13
283.10898,5
284.11737,11
285.12289,22
286.13074,5
287.13828,5
295.1073,6
296.11182,6
297.12344,1000
298.12674,54
299.13916,75
299.30627,6
300.14352,7
330.16006,7
402.18134,8
435.18323,6
436.18777,7
448.19406,7
449.20096,7
450.20404,14
451.2128,18
464.21661,6
465.22876,22
466.23648,5
495.20505,10
505.2215,9
509.21655,9
510.22424,11
523.23328,23
524.23969,11
538.24512,7
539.26215,7
555.25775,8
565.24524,24
566.22949,8
582.24286,11
583.25519,764

Name: N-AMIDINO-ASPARTIC ACID
Precursor_mz: 176.0665818
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VVHOUVWJCQOYGG-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N=C(N)N)C(=O)O
Formula: C5H9N3O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
60.05582,124
70.02871,12
74.02373,55
86.07132,37
87.05544,8
88.03934,533
96.95427,5
98.03489,34
99.0187,10
112.05057,98
116.03424,109
116.04529,34
130.06105,105
131.04523,174
134.04485,320
140.04567,18
158.05612,143
159.04063,10
176.0667,1000

Name: SARCOSINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
SMILES: CNCC(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
52.2785,48
55.05454,106
57.19384,40
58.62158,44
61.6231,37
70.70136,39
72.04478,48
72.08087,657
76.61902,39
84.03173,45
90.05502,1000

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
58.03871,7
72.04447,13
74.02394,7
86.07131,114
104.08265,8
114.06629,1000

Name: GLUTAMIC ACID
Precursor_mz: 148.0604338
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: C(CC(=O)O)C(C(=O)O)N
Formula: C5H9NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
56.0498,23
56.84618,9
68.99286,8
70.87665,9
73.28374,9
84.04449,1000
85.02868,27
85.04775,19
100.46233,10
102.05506,333
105.4846,8
107.54233,10
112.44144,9
115.42121,8
126.68066,8
130.05002,217
135.08189,9
148.06033,50

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
53.03872,37
55.02947,74
55.54356,15
55.63553,13
58.0654,36
59.07298,24
72.05574,910
73.03973,332
76.0394,1000
95.04897,41
100.05024,29
101.03465,597
104.90298,16
118.06099,806

Name: CADAVERINE
Precursor_mz: 103.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
SMILES: C(CCN)CCN
Formula: C5H14N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
58.06537,12
69.06998,80
74.09644,27
86.09648,1000
87.09968,26
102.12783,98
103.12392,7
103.13137,22

Name: TRIGONELLINE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
92.04957,12
94.06533,52
110.06025,34
138.05516,1000

Name: OPHTHALMIC ACID
Precursor_mz: 290.1346613
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCMUOFQHZLPHQP-BQBZGAKWSA-N
SMILES: CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Formula: C11H19N3O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
58.06535,1000
59.0687,8
84.04449,86
124.07587,12
130.05011,60
142.04945,8
161.09219,449
162.09537,10
169.09686,13
170.08113,22
197.09148,23
215.10275,197
216.10524,6
219.57138,6
227.10233,37
272.12405,6
273.10837,38
290.13507,75

Name: GALACTOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
50.13786,6
51.79999,6
60.04457,27
64.53244,5
64.88964,6
65.40411,5
68.04961,9
69.03362,10
70.06535,10
72.04445,1000
73.04787,6
75.27297,5
76.98179,6
77.97244,6
80.0495,15
81.03342,7
84.04447,39
85.02843,17
96.04441,238
97.0286,10
97.80069,7
98.06005,59
99.04356,6
102.05458,6
108.04498,9
114.05479,14
116.0701,8
126.05499,180
127.03893,18
127.05813,6
141.45811,7
144.06563,92
162.07611,421
176.1167,7
179.06433,19
179.14276,7
180.08723,12

Name: SORBIC ACID
Precursor_mz: 113.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
53.03895,35
54.03424,15
54.27593,11
55.0545,43
56.04968,45
57.03373,34
58.06541,157
65.03904,16
66.36558,11
67.05444,199
68.04955,38
69.03358,15
69.06998,37
70.06528,1000
71.04923,20
71.0686,33
72.08089,451
79.0545,74
81.05737,39
84.08038,13
86.06019,145
86.0964,40
86.90563,14
91.17815,12
94.06528,36
95.04933,161
96.08089,962
111.09199,16
112.07551,16
112.08766,19
112.09531,196
112.11221,18
113.05993,27

Name: TYRAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DZGWFCGJZKJUFP-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1CCN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
52.7407,10
60.42371,11
70.29978,11
71.93663,12
91.054,17
93.06995,44
111.16279,10
121.06489,1000
122.06789,34

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
124.08701,7
132.04433,6
148.08688,13
165.11385,9
178.04996,713
179.0533,22
206.04488,1000

Name: CORTISOL
Precursor_mz: 363.2166001
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYGXADMDTFJGBT-CZFMHFDVSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Formula: C21H30O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 139
59.15422,6
66.59881,6
68.54681,6
69.0335,8
69.06979,5
70.00928,7
71.04916,7
76.28098,6
79.05415,11
81.06967,25
83.04905,25
85.06479,8
91.05445,11
93.06997,40
95.04935,7
95.08549,23
97.05789,10
97.06485,159
99.04393,27
103.97102,6
105.06991,33
107.08556,36
109.06498,86
109.10153,7
119.08548,47
121.06493,593
121.10122,17
122.06832,10
123.08042,101
129.06976,10
131.08585,35
133.0649,12
133.10121,38
135.08061,74
135.1169,14
137.0957,23
139.07684,8
141.07036,10
143.08574,60
144.4651,7
145.06456,10
145.10139,69
147.0806,44
147.11688,68
149.09601,34
149.13217,13
151.07567,11
151.112,7
151.43443,6
155.0856,22
157.10129,58
159.08066,36
159.11737,45
161.09636,36
161.13234,17
163.11163,53
167.08551,9
169.10167,50
171.0807,24
171.11708,41
173.09627,44
173.13263,27
175.11208,56
177.12752,11
181.10124,17
183.11728,38
185.09668,30
185.13184,32
187.11201,77
189.12758,30
193.10109,8
195.11664,25
197.09656,13
197.13271,17
199.11264,21
199.14719,12
201.12752,39
203.10638,16
205.12254,17
207.11746,20
207.13799,11
209.13257,50
211.1124,12
211.14825,20
213.12703,31
215.14307,25
217.12241,8
221.13145,17
223.11153,10
223.14845,33
225.12747,49
225.16428,15
227.1431,23
229.15822,13
231.13756,23
233.13329,7
235.1489,8
237.12727,11
239.14389,52
239.17961,10
241.15904,80
243.13918,9
243.17426,38
249.13358,7
249.16415,50
251.14336,49
251.17921,27
253.15991,19
257.15372,7
263.14322,14
263.1792,16
265.15817,23
266.16571,8
267.14185,15
267.17438,172
268.18213,35
269.15469,16
269.18985,125
271.16925,9
273.16403,12
279.1738,39
281.15305,21
281.19,61
283.16949,9
285.18512,21
286.19305,11
287.19821,12
291.17432,74
297.18536,90
299.16425,9
299.20068,24
309.18475,204
309.22644,10
310.18823,10
315.19568,30
327.19577,272
328.19818,12
345.2067,118
363.21674,1000

Name: NICOTINE
Precursor_mz: 163.1229745
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
SMILES: CN1CCCC1C2=CN=CC=C2
Formula: C10H14N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
55.05448,6
57.07006,19
80.04952,108
84.08084,174
89.05974,17
94.0654,7
100.11208,13
106.06519,175
107.06961,7
117.05766,19
120.08092,65
130.06525,159
132.08086,434
133.08424,11
162.14932,5
163.12303,1000

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
69.03777,32
78.97841,35
89.35979,35
112.97996,35
158.06007,138
162.09177,61
174.09171,95
175.06261,40
175.08669,44
189.10248,436
190.08682,1000
190.10583,147
191.08997,381
207.11325,211
208.11551,76
217.09615,59
221.79825,53
231.11191,154
232.11775,91
249.12349,110
250.12598,88

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
86.05997,8
143.07318,7
159.06793,31
174.09145,1000
175.09479,33
216.10191,55
233.12828,26

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
144.04568,7
162.05507,855
163.05846,26
190.04997,1000

Name: BETA-ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
SMILES: C(CN)C(=O)O
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
55.19949,53
61.02856,130
72.0444,514
72.08074,65
73.0284,71
82.09376,52
83.717,52
90.05508,1000
90.06137,76

Name: 5-VALEROLACTONE
Precursor_mz: 101.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
SMILES: C1CCOC(=O)C1
Formula: C5H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
53.85376,5
55.05437,35
57.07011,6
58.02895,19
58.06534,389
69.03362,11
72.08082,255
74.09646,1000
100.0757,321
100.11209,291

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
53.0389,26
65.03875,9
67.05438,5
93.05733,24
94.06522,188
95.04926,36
95.06862,7
105.04472,14
120.04433,27
138.05508,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
53.0389,26
65.03875,9
67.05438,5
93.05733,24
94.06522,188
95.04926,36
95.06862,7
105.04472,14
120.04433,27
138.05508,1000

Name: TRYPTAMINE
Precursor_mz: 161.1073244
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Formula: C10H12N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
144.08087,1000
145.0844,39

Name: LUMICHROME
Precursor_mz: 243.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZJTJUVIJVLLGSP-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Formula: C12H10N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
71.04914,6
95.08545,8
145.07564,8
172.08698,102
173.07101,161
180.17511,6
190.09749,6
198.18513,12
200.08183,30
216.07684,114
218.09264,6
219.07658,101
226.17998,33
242.28456,19
243.08772,1000

Name: PHENYLETHANOLAMINE
Precursor_mz: 138.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ULSIYEODSMZIPX-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)C(CN)O
Formula: C8H11NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
61.92494,34
74.09181,34
102.0218,39
103.05457,74
118.42089,37
120.08086,1000
121.08418,42

Name: INDOLE-3-ETHANOL
Precursor_mz: 162.09134
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
Formula: C10H11NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
55.05443,54
57.07014,127
58.13243,21
72.08084,40
89.05974,142
100.11205,136
101.09576,28
107.07022,30
111.41386,18
116.10754,32
130.06538,1000
131.06876,228
144.08098,911
144.13832,48
145.08434,54
162.05496,21
162.09166,176

Name: THIOPURINE S-METHYLETHER
Precursor_mz: 167.0385932
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
SMILES: CSC1=NC=NC2=C1NC=N2
Formula: C6H6N4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
119.0355,5
126.01199,16
134.05888,15
152.01508,15
167.03873,1000

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
55.05475,6
67.05434,14
69.06998,13
70.06527,12
79.0542,7
81.07005,28
83.08543,12
84.04444,39
84.08075,13
89.05948,9
93.06977,10
95.08557,34
97.06467,10
98.05991,18
98.09673,7
105.06975,5
107.08524,7
117.03368,7
119.08524,8
133.10114,7
138.09135,5
145.02856,65
149.05933,9
149.13246,10
161.13248,7
177.05469,120
178.15942,14
194.1541,1000

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
55.05475,6
67.05434,14
69.06998,13
70.06527,12
79.0542,7
81.07005,28
83.08543,12
84.04444,39
84.08075,13
89.05948,9
93.06977,10
95.08557,34
97.06467,10
98.05991,18
98.09673,7
105.06975,5
107.08524,7
117.03368,7
119.08524,8
133.10114,7
138.09135,5
145.02856,65
149.05933,9
149.13246,10
161.13248,7
177.05469,120
178.15942,14
194.1541,1000

Name: TRYPTOPHANAMIDE
Precursor_mz: 204.1131381
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JLSKPBDKNIXMBS-VIFPVBQESA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
Formula: C11H13N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
73.04001,6
130.06544,26
132.08102,115
142.06555,12
144.08101,259
145.07607,167
146.07919,6
159.09195,1000
160.09557,39
170.0605,59
187.08681,579
188.09048,26
204.11322,31

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 119
55.05466,6
64.88508,5
67.05435,8
69.06998,6
76.03941,209
79.05457,7
81.07008,32
85.0649,30
91.0544,6
93.07016,14
95.08574,36
105.06982,23
107.08575,44
109.10157,27
111.08125,6
112.07592,6
114.0552,10
119.08555,31
121.10143,24
123.08054,15
123.11686,14
125.09615,10
131.08566,19
133.10164,27
135.08124,6
135.11681,25
137.09578,9
143.08583,16
145.10118,34
147.11728,35
149.0965,13
149.13268,6
151.11055,5
155.08568,11
156.06544,10
157.10156,28
158.08148,146
158.09607,9
159.1169,68
161.13286,27
169.10133,11
171.11684,17
173.13284,18
175.11206,15
175.14861,21
177.1268,7
181.10117,6
183.1172,26
184.09621,8
185.09673,8
185.13268,36
187.11156,14
187.14847,21
189.12788,17
189.16286,7
191.14566,5
195.11635,7
197.133,23
198.11276,21
199.14845,91
201.1281,9
201.16428,24
203.14398,12
209.13272,169
210.11255,17
210.13416,8
211.14867,50
212.12875,14
213.12775,8
213.16382,140
214.16953,7
215.14304,10
215.17984,21
221.83427,8
223.14833,30
224.12845,14
225.16449,49
227.14313,162
227.17964,76
229.15866,31
231.17445,15
235.1483,6
237.1637,29
239.18031,20
241.16006,30
241.19539,56
243.17525,24
244.17661,6
249.16463,7
250.14494,5
251.1815,11
253.19537,14
255.1756,22
263.17935,18
265.1944,7
277.19473,13
279.21152,7
281.18918,8
293.22711,27
295.20532,29
295.24283,44
302.17413,11
304.19159,16
309.25732,20
316.19107,7
318.20654,8
319.24234,280
320.24667,20
337.25281,576
338.25586,35
355.26132,25
370.23602,7
394.27432,10
412.28476,1000
413.28735,64
430.29529,170
430.36108,11
431.29709,8
448.30707,15

Name: 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 566.3816304
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MLKLDGSYMHFAOC-AREMUKBSSA-N
SMILES: CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Formula: C28H56NO8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
54.11277,6
57.10576,6
60.08096,17
69.63477,6
69.87399,6
86.0965,80
112.94588,5
124.9997,38
139.8651,7
142.36046,7
142.37856,6
184.07341,1000
239.71716,6
247.11412,7
266.31543,7
281.29517,16
282.27869,75
283.2829,18
299.30441,10
309.32642,14
310.30908,72
311.31415,14
327.33673,15
328.34354,7
494.29797,7
565.56787,9
566.38092,19

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
108.0444,15
136.03944,1000
137.04294,33
154.05,18

Name: N6-(DELTA2-ISOPENTENYL)-ADENINE
Precursor_mz: 204.1243714
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C
Formula: C10H13N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 58
54.94501,6
55.01814,15
57.30435,8
59.03679,6
67.05447,36
69.07005,140
78.9671,21
79.05442,87
81.07003,30
85.01075,8
87.02647,68
91.05444,49
93.07001,179
93.07667,9
95.04922,10
95.08561,116
97.0106,11
97.06466,12
99.02609,19
100.07577,10
101.04206,357
102.96707,15
104.98284,176
109.06489,8
109.7047,7
111.02615,20
111.08035,19
115.05751,11
116.29819,6
118.03203,8
118.9991,9
121.05531,14
121.06488,211
122.0722,19
123.08057,20
125.04214,157
127.05747,40
131.15002,7
131.36356,7
136.06195,1000
137.06532,11
138.09142,22
139.07553,24
139.09921,28
142.99916,7
145.01428,39
148.06186,144
152.19202,7
153.03714,81
154.04483,7
159.02979,202
169.01442,20
177.04042,296
187.02481,456
188.02693,13
203.12546,9
204.05142,367
204.12453,380

Name: LIPOAMIDE
Precursor_mz: 206.0667821
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C1CSSC1CCCCC(=O)N
Formula: C8H15NOS2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
60.41454,6
81.07001,36
87.02618,7
93.07008,31
95.08553,68
98.09643,17
101.042,568
102.04543,7
104.98273,76
105.06988,25
106.07769,8
107.0857,9
113.04156,10
121.06398,7
123.08051,69
127.05771,176
137.04205,37
138.05075,29
140.10722,41
143.00006,8
145.01428,11
155.05263,20
161.04538,962
162.04774,28
171.02965,228
172.03325,7
177.04105,11
189.04033,1000
190.04308,36
204.23721,7
206.06694,18

Name: CORTISOL 21-ACETIC ACID
Precursor_mz: 405.2271647
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
SMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
Formula: C23H32O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 147
50.94277,8
61.02865,41
63.67186,9
64.89425,7
67.05425,8
69.03355,9
69.06988,10
74.09634,22
75.78473,9
78.54176,9
79.05418,14
80.86509,9
81.06989,33
83.04922,39
85.06486,14
91.05419,11
93.07014,39
95.04939,10
95.08533,25
97.06492,190
99.04401,47
101.02341,158
101.03123,11
103.03893,12
104.26649,8
105.06995,45
107.04994,9
107.08575,37
109.06488,100
109.10099,9
111.08064,12
117.06944,12
119.08563,160
119.22633,9
121.06485,361
121.10128,17
123.08048,91
125.06009,10
129.06979,15
131.08565,47
133.0652,15
133.10124,45
135.08037,89
137.05983,21
137.09653,14
141.07004,19
143.08597,64
145.06494,12
145.10109,77
147.08058,69
147.11681,63
149.0963,44
149.13232,12
151.07509,18
155.08563,34
157.10146,74
159.08052,41
159.11697,73
161.09599,58
161.13272,16
163.07431,9
163.11179,99
165.09213,11
167.08598,10
169.10141,70
171.08083,29
171.11658,57
173.09622,83
173.13194,17
175.11195,65
177.12773,9
179.10724,12
181.10095,34
183.11719,78
185.09644,50
185.13284,64
187.1118,145
189.12701,37
191.10678,11
193.10117,11
195.11742,35
197.09561,25
197.13252,27
199.11195,44
199.1479,21
201.12778,63
203.10715,19
205.12166,14
207.11697,30
209.13196,45
211.11163,36
211.14757,24
213.12759,72
215.14336,26
218.2375,27
221.13284,34
223.1106,20
223.1481,78
225.12723,71
225.16347,16
227.14207,56
229.15883,25
231.13843,23
233.13321,18
235.14943,13
237.12625,11
239.11182,13
239.14304,157
239.17433,10
239.18228,10
241.15875,364
243.13878,13
243.17468,18
247.14948,21
249.12689,10
249.1644,58
251.14339,71
251.17566,19
253.15929,23
255.17516,10
263.14322,34
263.17984,29
265.15848,38
267.14114,20
267.17416,192
268.18024,32
269.15482,22
269.1904,81
273.16376,16
279.17416,13
281.15399,62
281.19028,138
285.1843,43
287.20074,32
291.17462,218
297.18454,44
299.16611,12
299.20074,73
309.18488,643
310.18951,28
327.19528,653
328.19971,32
345.20593,172
351.19781,14
369.20566,101
387.21716,60
405.22723,1000

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
100.11192,8
105.07061,5
123.38485,5
130.0652,1000
131.06857,30
175.13098,12
176.07062,125

Name: METHYL VANILLATE
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
52.4836,19
52.99319,24
69.94553,20
70.06523,120
72.08088,329
72.7482,20
74.09648,220
79.05402,25
83.98189,22
96.08091,317
97.07619,83
98.09655,387
100.11224,30
106.95389,21
107.04925,103
111.09177,200
113.10731,353
122.09636,91
124.05197,83
124.11182,34
125.10703,44
126.12772,27
137.10765,73
138.09184,65
138.11526,29
139.12306,1000
140.10718,46
140.12639,67
141.13863,38
151.03888,155
154.66705,21
165.1389,153
167.15483,25
177.95546,21
182.00896,31
182.15263,71
182.16693,72
182.19029,103
183.06421,37

Name: 4-HYDROXYBENZALDEHYDE
Precursor_mz: 123.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C=O)O
Formula: C7H6O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
53.03887,58
62.2062,7
64.67484,7
67.05441,15
76.49229,7
79.05422,13
81.07002,21
88.33204,6
94.06501,19
95.04922,1000
96.05244,23
102.84671,6
105.04469,25
122.09653,131
123.04415,385

Name: 3-METHOXYTYRAMINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)CCN)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
91.05431,53
95.04925,25
119.04924,95
136.05228,9
137.05994,6
151.07552,1000
152.07857,32

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
132.0807,12
160.07578,1000
161.07922,32
176.07066,7

Name: 3,5-DIIODO-THYRONINE
Precursor_mz: 525.9006799
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Formula: C15H13I2NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 58
94.04153,24
109.02835,16
117.05692,20
118.06467,10
153.06956,6
157.06482,7
161.0229,9
165.0696,5
181.06488,45
183.08127,6
184.05183,15
185.05975,33
197.06003,24
198.06714,11
198.09134,12
199.07558,93
209.05937,31
210.06752,24
211.07457,8
213.05479,6
216.95016,11
224.07066,6
225.05461,6
225.07814,23
226.08615,64
232.94562,31
237.05441,36
243.96193,6
245.91702,9
255.06549,16
259.95801,12
287.92828,39
288.93427,7
311.96411,36
322.95798,12
324.97226,153
325.97952,75
335.9614,19
336.97168,30
337.97647,7
339.95929,48
344.82584,7
351.98331,30
352.99084,475
353.996,21
358.84116,19
363.95889,6
372.82135,20
381.9696,237
382.97385,13
385.85583,7
386.83823,10
414.83301,12
466.8638,110
479.89548,1000
480.89865,47
508.87555,32
525.90076,48

Name: GLYCINE
Precursor_mz: 76.0393044
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
SMILES: C(C(=O)O)N
Formula: C2H5NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
51.02323,7
75.09372,79
75.09977,1000

Name: 3-AMINOISOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QCHPKSFMDHPSNR-UHFFFAOYSA-N
SMILES: CC(CN)C(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
55.55052,60
57.03365,612
58.06524,404
59.02913,65
61.32262,72
62.92929,376
74.09664,106
75.04417,74
75.09975,148
75.79932,74
86.05996,720
103.12375,126
103.13096,1000
104.07056,579

Name: METHIONINE
Precursor_mz: 150.0583256
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
56.04973,762
57.05297,11
61.01086,296
61.02269,5
65.53429,7
70.77551,6
74.02361,41
74.06012,64
79.94768,6
84.04448,20
85.02844,20
87.02637,81
91.82269,6
94.16479,6
102.05502,266
104.05291,1000
105.03709,9
105.05625,9
112.53607,5
118.41296,6
120.16884,6
123.07397,5
133.03191,663
134.03479,8
150.0585,124

Name: 2,3-DIAMINOPROPIONIC ACID
Precursor_mz: 105.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)N
Formula: C3H8N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
58.06545,11
59.0606,305
62.2797,6
62.92931,15
64.92747,37
70.0288,61
70.27821,5
75.92796,5
76.03944,67
78.68717,6
88.03938,1000
105.0659,54

Name: 2-AMINOPHENOL
Precursor_mz: 110.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)N)O
Formula: C6H7NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
65.03875,80
82.06525,8
92.04955,398
93.03355,32
93.05301,9
110.06011,1000

Name: 3-AMINO-4-HYDROXYBENZOIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1C(=O)O)N)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
65.0387,6
92.04947,14
93.03352,18
108.0445,24
110.06001,15
111.04404,16
136.03937,70
154.04988,1000

Name: GLYCEROL 2-PHOSPHATE
Precursor_mz: 173.0209506
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: C(C(CO)OP(=O)(O)O)O
Formula: C3H9O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
55.47224,10
57.03391,11
58.06541,29
60.15424,11
61.48281,10
72.04439,17
72.08083,21
86.08368,14
89.07092,24
98.98421,1000
100.11222,53
116.9947,23
128.14337,32
137.06161,11
141.32626,12
142.89944,10
154.66905,14
172.11241,21
172.15288,57
172.16898,19

Name: DETHIOBIOTIN
Precursor_mz: 215.1390184
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES: CC1C(NC(=O)N1)CCCCCC(=O)O
Formula: C10H18N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
53.03895,11
57.07006,9
69.06994,12
95.04912,19
95.08559,11
99.05529,7
105.04471,6
109.10136,18
111.0553,6
136.11232,14
137.09624,9
141.00058,63
142.00398,12
154.12289,23
158.02711,34
159.03012,7
179.11797,125
180.12164,5
197.12859,1000
198.13199,39
215.13914,121

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
86.06001,8
132.08083,10
160.07585,1000
161.07939,30
177.10223,5
184.07581,6
201.10269,5
202.08653,51
219.11308,25

Name: VANILLIN
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
65.03873,107
70.06516,36
72.08042,26
80.06821,16
82.06479,56
82.45206,17
84.08074,23
93.03363,218
94.06551,18
96.08044,63
98.09615,17
108.0809,206
109.076,23
110.03574,54
110.09652,185
111.04409,764
111.09155,88
112.11256,18
122.0961,27
123.0925,19
123.10381,32
123.11329,18
124.09972,106
124.10894,24
125.05991,587
125.06997,38
125.10672,52
126.06287,26
136.11203,140
137.55653,15
150.12711,24
152.07024,25
152.10599,36
152.14349,1000
153.05443,313

Name: METHYL INDOLE-3-ACETATE
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CNC2=CC=CC=C21
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
55.78052,36
61.23787,34
63.08809,35
70.48692,34
73.67278,37
114.16626,36
118.40812,43
130.0652,1000
162.05553,191
164.09364,39
166.56248,38
180.10826,35
183.0145,39

Name: 2',4'-DIHYDROXYACETOPHENONE
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
107.04924,29
108.08081,14
110.09661,15
111.04423,24
111.0916,5
124.09949,11
125.05985,9
135.04411,219
136.04788,9
136.11223,11
152.14355,58
153.05473,1000

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
70.06529,6
95.04915,83
97.07628,15
98.09626,24
110.06017,9
111.09169,21
121.02845,1000
122.03175,31
138.05501,437

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
70.06529,6
95.04915,83
97.07628,15
98.09626,24
110.06017,9
111.09169,21
121.02845,1000
122.03175,31
138.05501,437

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
53.0389,5
67.05428,41
68.05762,22
69.06116,6
82.06499,13
84.08082,5
93.03316,9
94.06521,151
95.06206,9
95.06836,74
96.06538,8
96.07182,59
106.06518,50
107.06819,18
108.07176,27
108.08073,13
110.09657,16
111.04412,31
111.09183,8
112.11196,8
122.06014,71
123.06352,35
124.06547,120
124.07584,110
124.09938,14
124.11142,10
125.05965,22
125.0694,11
125.07925,13
125.1071,10
136.11209,13
139.06248,5
152.06017,1000
152.14331,28
153.06357,150

Name: INDOLE-3-ACETALDEHYDE
Precursor_mz: 160.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC=O
Formula: C10H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
53.03886,47
54.04216,8
70.06528,20
72.08086,1000
73.07814,6
73.08414,85
77.03883,7
86.08392,48
88.07577,12
95.04916,59
96.05266,15
98.09658,55
99.09982,5
100.11203,5
105.04464,21
106.04787,6
114.09151,9
115.12308,118
116.10703,62
116.12656,16
117.1104,6
118.06546,16
137.98004,6
141.13875,11
142.00366,10
142.12268,20
142.996,48
159.14915,59
160.07585,13

Name: ETHYL 3-INDOLEACETIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
SMILES: CCOC(=O)CC1=CNC2=CC=CC=C21
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
72.08086,103
85.19278,8
114.09139,46
116.10678,10
118.41807,9
118.42706,11
119.08858,9
126.05484,16
130.06528,1000
131.06862,39
138.05507,11
142.12289,20
144.0446,10
158.09769,11
162.05501,26
168.13803,37
176.07158,18
179.38695,10
185.16461,74
186.15042,13
186.1687,18
203.08832,10
203.12654,34
203.17514,50
204.0181,8
204.10214,22

Name: ACETYL PHOSPHATE
Precursor_mz: 140.9947359
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LIPOUNRJVLNBCD-UHFFFAOYSA-N
SMILES: CC(=O)OP(=O)(O)O
Formula: C2H5O5P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
51.02327,35
53.03885,403
56.0497,40
57.93495,26
70.06521,1000
72.07664,40
72.08083,427
72.53475,19
77.0387,43
81.03349,37
81.06993,28
83.3642,21
86.09631,43
90.94811,22
93.57139,24
95.04917,460
96.0808,276
97.07607,849
97.0832,48
98.09646,546
98.96162,25
99.0993,34
100.11213,30
101.12555,21
105.04469,185
111.09158,84
112.09971,377
113.9635,39
116.97207,384
117.97948,27
118.96766,128
124.11198,247
139.98785,95
140.10782,56
140.12653,404

Name: 3-METHYL-2-OXINDOLE
Precursor_mz: 148.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C2=CC=CC=C2NC1=O
Formula: C9H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
64.92747,22
79.05429,7
103.05429,44
105.03349,36
105.95385,9
120.08077,113
123.96443,98
124.96829,18
130.06522,156
131.06847,5
133.05223,82
148.07573,1000

Name: 3-METHYLADENINE
Precursor_mz: 150.0774212
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FSASIHFSFGAIJM-UHFFFAOYSA-N
SMILES: CN1C=NC(=C2C1=NC=N2)N
Formula: C6H7N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
133.05083,8
150.07742,1000

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
135.06343,9
146.06007,1000
147.06352,89
150.1282,12
152.14368,11
163.05859,23
191.05757,59
191.15491,8
192.06523,74

Name: CORTICOSTERONE
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Formula: C21H30O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 139
51.1633,6
55.05429,8
67.05437,16
69.03355,10
69.06985,7
71.04903,8
79.05431,21
81.07004,46
83.04927,58
85.06473,15
87.04425,33
91.05432,19
93.07,60
95.04868,6
95.08549,61
97.05792,11
97.06491,208
98.90003,5
99.04406,12
101.05963,59
105.07013,48
107.04914,10
107.08559,81
109.0649,83
109.10123,13
117.06982,15
119.08564,60
121.06487,400
121.10129,26
123.08054,173
125.05966,7
129.07031,7
131.08556,52
133.10127,71
135.08052,102
135.11707,36
137.09601,25
143.08559,34
145.10118,75
147.08041,53
147.11676,56
149.09647,37
149.13269,15
150.04913,6
153.09087,15
155.08545,15
157.10135,76
159.08087,13
159.11702,54
161.09633,53
161.13216,16
163.11159,87
169.10138,47
171.08044,11
171.11694,76
173.0957,32
173.13243,33
175.11191,95
175.14789,10
177.12746,33
179.10593,10
181.10109,18
183.11749,37
185.0963,14
185.1324,45
187.11205,57
187.14801,19
189.12746,55
191.14291,6
193.10358,10
193.12196,38
195.11742,26
195.1368,8
197.0956,10
197.13249,45
199.11212,21
199.14857,12
201.12753,26
203.1062,10
203.14255,13
205.12172,8
207.11714,9
207.13719,13
209.13278,38
211.11159,9
211.14832,45
213.1272,20
213.16382,10
215.14301,30
219.13763,12
221.13286,12
223.11273,9
223.14778,40
225.12808,15
225.16362,19
227.14394,30
229.1216,11
229.15947,62
233.13141,11
233.15431,19
235.14813,30
237.12798,14
237.16386,11
239.14346,25
241.15918,49
243.1748,18
245.15494,20
247.17072,8
249.16412,15
251.14369,17
251.17969,37
253.1588,56
253.19067,12
255.1413,9
255.17479,20
259.16846,8
263.18008,9
265.15918,24
265.1954,41
267.17499,34
269.15576,8
269.18997,99
271.16934,19
271.20541,26
275.17957,40
281.18948,29
283.16977,15
283.20584,25
285.18561,7
293.15408,12
293.18994,186
299.20132,14
301.17957,10
311.15982,12
311.2005,214
312.2048,11
329.21121,494
330.216,29
347.22192,1000

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
77.25445,6
83.06039,31
84.00697,6
91.05431,14
119.04914,132
119.08524,6
120.08071,10
122.09637,34
123.04426,9
123.1048,6
124.08699,201
125.0715,9
126.88849,6
147.04416,1000
148.04776,29
148.08688,31
148.11229,7
158.72386,6
164.10709,14
164.14285,9
165.0542,21

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
70.06522,1000
71.06851,20
72.08078,60
116.07062,219

Name: ALANINE
Precursor_mz: 90.05495447
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES: CC(C(=O)O)N
Formula: C3H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
61.89514,127
70.88066,126
72.0808,606
90.05488,1000

Name: DIETHANOLAMINE
Precursor_mz: 106.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
SMILES: C(CO)NCCO
Formula: C4H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
60.04456,10
62.06029,20
65.14899,8
70.06523,883
71.06853,13
84.85919,9
88.07574,1000
89.07909,14
101.07748,8
106.08633,777

Name: NICOTINAMIDE
Precursor_mz: 123.0552888
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)N
Formula: C6H6N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
78.03386,6
80.04951,137
96.04432,36
106.02876,10
123.0553,1000

Name: CARNOSINE
Precursor_mz: 227.1138663
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
Formula: C9H14N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
56.38517,5
67.26134,6
77.71746,5
81.04559,5
81.49165,5
86.76009,6
95.06026,46
105.23497,5
110.07131,1000
111.07463,15
112.0869,9
122.07135,137
124.48488,6
138.06598,31
152.0818,88
156.07681,880
157.07997,21
164.08192,189
166.09819,8
172.10779,6
180.07657,115
181.1084,250
182.09309,7
192.07669,55
198.08789,40
209.10333,75
210.08739,531
211.09084,19
220.21124,9
227.11388,333

Name: URIDINE-5-MONOPHOSPHATE
Precursor_mz: 325.0431426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Formula: C9H13N2O9P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
69.03368,13
97.02853,1000
98.03183,12
113.03456,48
213.01599,6
227.06635,13

Name: REICHSTEIN'S SUBSTANCE S
Precursor_mz: 347.2216854
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Formula: C21H30O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 93
79.05441,11
81.06982,25
83.04919,42
93.0699,15
95.04889,6
95.08569,20
97.06483,720
98.06804,7
105.06998,14
107.08571,15
109.06486,550
109.10108,11
110.06831,7
119.08562,21
121.0647,19
121.10128,13
123.08031,54
125.05951,7
131.08574,15
133.10133,16
135.08058,9
135.1167,9
143.08572,19
145.10187,18
147.08069,10
147.11697,15
149.09641,14
151.07578,5
155.08578,6
157.10147,17
159.1167,25
161.09612,16
161.13229,18
163.11224,25
169.10117,17
171.11673,21
173.09624,11
173.13255,24
175.11195,17
175.14812,7
177.12782,19
183.11676,14
185.09636,5
185.1324,20
187.11195,15
187.14821,14
189.12766,20
195.11703,10
197.13274,15
199.11201,9
199.14717,9
201.1273,15
201.16336,6
203.14345,20
205.12012,6
207.11742,6
209.13272,12
211.14816,12
213.16486,8
215.14284,19
217.15884,7
223.14859,11
225.12688,6
225.16368,15
227.1432,9
229.15846,15
233.15424,5
235.1488,5
241.15881,12
243.1739,23
247.16965,7
251.17952,22
253.16136,21
253.19087,21
255.17508,5
265.16052,7
265.19528,14
267.17404,9
269.19009,56
270.198,15
271.20566,27
275.17838,8
281.18921,18
283.17151,7
283.20654,17
293.19028,52
299.20004,35
301.21664,5
311.20053,81
317.21198,14
329.21109,99
330.21381,6
347.22177,1000

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 103
55.05445,6
66.33829,5
67.05431,17
69.06986,8
81.06995,59
83.08536,23
85.06486,49
89.05992,6
93.06989,24
95.08569,71
97.10148,8
105.07,13
107.08547,57
108.01141,16
109.10126,53
119.08582,18
121.10116,68
123.11724,22
126.02203,851
131.08522,6
133.1011,26
135.11685,103
137.1328,9
145.10133,22
147.11694,49
149.09627,7
149.13271,108
151.11209,10
151.14853,6
159.11673,29
161.13254,40
163.11266,23
163.14798,59
165.1284,12
171.11633,8
173.13268,22
175.14828,31
177.12737,59
177.16367,35
178.69553,5
179.14325,7
185.13202,7
187.14774,35
189.16374,43
191.14278,33
193.16032,6
199.14816,13
201.16364,31
203.17952,41
205.1588,18
208.06393,82
213.16373,48
215.1794,33
217.15891,11
217.19516,34
217.32869,11
219.1747,8
222.07945,28
227.18007,29
229.19501,30
231.17465,25
231.21059,10
233.18945,10
234.07921,11
236.09515,9
241.1946,30
243.21091,12
245.19057,22
245.22731,5
248.09483,9
250.11116,8
250.40398,5
255.21173,10
259.20651,9
261.29355,5
262.11066,14
267.20883,9
276.12714,38
285.2233,5
288.12534,22
290.14163,32
297.25854,6
299.27347,10
302.14169,49
304.15762,25
316.15799,27
318.17224,15
318.21484,5
323.27347,260
324.27713,14
330.17401,23
341.28415,342
342.17346,8
342.28641,17
344.18927,19
349.9704,6
356.1879,28
358.2049,19
370.20633,28
372.22159,5
384.22116,30
466.2988,1000
467.30118,58

Name: SPHINGANINE
Precursor_mz: 302.3053555
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
Formula: C18H39NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 39
55.05438,29
56.04983,10
57.07022,38
60.0446,921
61.04803,7
67.05435,69
69.06996,68
70.06525,18
71.04919,15
74.05988,7
79.05455,6
81.06994,125
83.08044,7
83.08562,75
85.10126,11
95.08556,163
96.08908,6
97.10125,53
109.10114,81
111.11681,24
123.11702,30
125.1327,5
129.62413,6
137.13333,7
150.82712,5
159.44937,5
205.58949,6
219.31488,10
222.74983,5
240.2682,46
254.28435,163
255.28802,6
266.25308,8
266.28436,124
266.31586,9
267.28918,7
284.29486,1000
285.298,66
302.30542,409

Name: 3,3',5'-TRIIODOTHYRONINE
Precursor_mz: 651.7973279
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HZCBWYNLGPIQRK-LBPRGKRZSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
Formula: C15H12I3NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 71
117.0573,32
118.06532,11
132.04454,8
160.01596,17
180.05779,8
184.05193,74
197.06059,51
197.08173,5
198.06766,172
198.08846,8
199.0731,6
208.05255,11
210.06804,28
211.03886,12
212.04704,28
216.66452,9
216.69067,14
216.95108,24
219.93848,42
224.07048,62
225.05537,12
225.07837,225
226.06219,41
226.08301,6
232.94638,45
234.9248,26
236.04724,7
237.05612,6
242.95523,6
243.96219,6
253.05005,11
254.05774,97
259.95682,34
286.9212,27
287.92783,11
302.65811,5
306.96075,20
322.95563,22
323.96628,8
324.9718,80
325.01254,5
334.95444,19
335.96521,16
338.95264,12
349.96573,7
350.97626,39
351.98279,42
352.96588,20
358.84265,12
362.95248,27
370.86578,5
380.96307,26
386.83963,6
437.86188,24
450.86874,153
451.87601,77
461.86255,15
462.86734,23
465.85645,76
477.87958,24
478.88779,446
479.89117,19
489.85913,6
506.85022,5
507.8667,241
508.87112,7
592.76111,63
605.79218,1000
606.79449,27
634.76886,16
651.79724,39

Name: DIMETHYLBENZIMIDAZOLE
Precursor_mz: 147.0916743
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LJUQGASMPRMWIW-UHFFFAOYSA-N
SMILES: CC1=CC2=C(C=C1C)N=CN2
Formula: C9H10N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
120.08071,5
132.06837,16
147.09172,1000

Name: THYROXINE
Precursor_mz: 777.6939758
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES: C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Formula: C15H11I4NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 81
74.02369,12
92.28543,5
104.04973,9
117.05739,60
118.0652,27
132.04419,7
144.19699,6
168.08209,6
169.06396,13
181.06482,11
196.07616,27
197.05975,64
207.0442,21
216.95099,47
217.92282,6
221.9994,6
223.06277,130
224.07062,67
225.0535,8
232.94615,66
242.95508,16
243.96187,16
245.94159,9
253.05049,26
259.95697,93
287.92645,5
309.94879,114
319.23828,6
322.95624,131
322.99612,9
323.96423,429
324.97067,12
332.82938,7
333.94952,17
335.96478,47
336.93359,30
337.94394,79
345.83481,53
349.96814,111
350.97604,511
351.9581,62
358.84305,19
360.81909,32
361.94321,8
362.94858,6
370.86737,15
378.94736,15
379.95401,253
380.95447,8
385.85977,6
432.85849,19
435.85098,6
448.85294,77
448.91776,7
449.86368,15
450.86902,128
460.85626,17
461.86063,12
464.84976,30
476.871,40
477.88074,54
478.86624,45
488.84894,41
506.85977,20
563.76178,13
576.76648,88
577.77173,34
587.75781,7
588.76526,8
589.76703,6
591.75439,33
603.77551,28
604.78424,325
605.78229,9
633.76251,175
718.65637,39
731.68884,1000
732.69128,30
760.65961,13
772.69928,6
777.68994,36

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
51.02319,11
53.0389,196
55.01809,8
55.05452,132
56.05769,10
58.0654,1000
59.0688,18
59.07307,11
72.04469,9
72.08091,382
73.06483,7
73.07793,26
73.08421,412
74.08755,14
74.0966,13
77.0388,23
77.48625,7
77.64395,7
81.03362,17
84.14686,6
86.09636,15
90.42075,5
91.0544,19
95.04928,256
96.05287,8
99.10017,15
100.07577,14
100.11221,516
101.11536,37
105.04488,86
117.11087,13
117.13882,31
118.06527,708

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
58.16795,96
64.92744,156
70.86968,102
72.0809,460
79.05421,93
91.05503,82
93.06956,141
95.33158,72
96.51566,79
97.00089,85
103.0545,291
104.90508,76
105.07003,197
120.07975,77
121.02848,163
121.96658,176
122.09721,116
123.96456,273
124.96824,299
125.99764,618
131.04916,1000
135.10468,353
148.1125,231
149.02338,767

Name: DEOXYCORTICOSTERONE ACETATE
Precursor_mz: 373.2373355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-N
SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C23H32O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
53.65855,29
65.84293,32
72.08093,53
74.09645,173
78.41776,27
81.06983,30
83.04926,38
97.06498,635
101.06007,29
106.57758,31
109.06483,485
123.08049,53
160.01753,59
175.98898,76
178.00433,75
187.04317,32
187.36565,31
212.069,144
213.07285,159
214.06476,1000
215.06743,45
229.09546,194
230.07941,204
231.09106,934
244.94601,37
295.20563,58
300.16504,29
301.17172,68
302.16174,356
313.21567,49
325.39346,31
330.19827,31
331.22763,76
373.23752,386

Name: CORTISONE
Precursor_mz: 361.20095
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Formula: C21H28O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 101
79.05431,5
81.03376,6
81.07009,14
83.04925,10
91.05432,6
93.06985,21
95.08559,12
97.06488,22
105.07,40
107.04947,5
107.08561,28
109.06449,8
119.08545,14
121.0649,88
121.10136,15
123.08035,15
131.08586,13
133.10144,10
135.08064,34
135.11682,18
137.09633,5
139.07539,24
143.08517,9
145.06479,5
145.10132,38
147.08058,35
149.09605,13
151.07507,6
153.09137,6
157.10149,10
159.08083,11
159.11708,8
161.09633,24
163.11192,443
164.11539,10
165.09134,6
169.10106,7
171.0808,9
171.11713,13
173.09627,15
175.11209,12
177.09135,6
179.10701,7
181.10149,6
183.11714,10
185.09622,12
187.11226,11
189.09152,14
189.12785,10
191.10727,8
195.11649,7
197.13312,8
199.11153,12
201.12744,6
203.10675,5
209.13284,6
211.11264,8
211.14857,5
213.12732,8
217.12233,5
221.13283,8
223.11191,8
223.14838,8
225.12732,12
227.1432,6
229.12192,5
237.12758,8
237.16414,6
239.14334,25
241.12221,11
241.15947,17
243.14008,6
243.17497,9
247.14751,8
253.15936,5
255.1394,6
255.17467,10
257.15427,12
258.16147,14
265.15875,33
267.14011,7
267.17462,37
271.17014,5
279.1741,16
281.15512,6
283.16922,41
284.17722,14
285.15039,6
285.18536,27
295.16919,13
297.18353,13
299.16437,44
300.17191,7
301.18033,52
307.16968,23
313.18008,24
315.19458,5
317.17514,6
325.1799,43
343.19049,69
361.20117,1000

Name: ASPARTIC ACID
Precursor_mz: 134.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)O
Formula: C4H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
57.77894,13
57.82336,11
61.8895,12
62.98439,11
64.23365,11
70.02885,13
70.43831,14
72.0808,67
74.02373,1000
88.03938,624
88.04503,12
89.04262,18
98.172,12
104.77701,13
116.03422,88
122.67266,13
134.04488,48

Name: THIOUREA
Precursor_mz: 77.01679514
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
SMILES: C(=S)(N)N
Formula: CH4N2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
59.99045,1000
77.01686,546

Name: CREATINE
Precursor_mz: 132.0767525
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(=O)O)C(=N)N
Formula: C4H9N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
70.29397,6
86.07147,9
87.05537,45
90.05502,1000
91.0584,15
97.87817,6
114.06639,23
115.05029,9
132.07684,615

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
94.04003,20
110.03493,28
119.03519,18
137.04585,1000

Name: PHENYLALANINE
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
103.05424,20
107.04937,16
120.08087,1000
121.08408,21
131.04927,36
149.05974,13
166.08627,44

Name: GUANOSINE
Precursor_mz: 284.0989445
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
Formula: C10H13N5O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
152.05676,1000
153.06142,13

Name: 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE
Precursor_mz: 308.0642124
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NCMVOABPESMRCP-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
Formula: C9H14N3O7P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
81.03356,75
112.05059,1000
113.05408,9

Name: HOMOSERINE
Precursor_mz: 120.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: C(CO)C(C(=O)O)N
Formula: C4H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
52.13268,6
55.24983,6
56.04973,284
62.28752,6
66.22865,6
71.08744,6
74.02375,43
74.0601,1000
75.05791,6
75.06355,13
82.67393,7
84.04439,11
102.05516,52
109.7899,7
120.06549,92

Name: ASPARAGINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
SMILES: C(C(C(=O)O)N)C(=O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
62.54597,15
70.02899,34
73.94643,14
74.02375,1000
87.0554,491
88.03931,121
116.03442,148
133.06076,105

Name: TYROSINE
Precursor_mz: 182.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
70.06518,20
72.08079,23
81.11574,6
83.9795,6
91.05428,32
95.049,18
96.08054,10
97.07616,31
98.09643,26
111.09175,62
113.10758,11
118.42831,6
119.04922,179
119.05881,13
122.09634,25
123.04408,340
124.04825,8
127.65236,6
129.21693,5
134.23628,5
136.07579,1000
137.06046,6
137.08003,29
139.12303,421
141.43048,5
147.04414,183
148.048,6
149.6573,5
150.85291,6
165.05469,469
166.05806,16
167.84576,6
181.46043,6
182.0101,7
182.08113,57

Name: DAMP
Precursor_mz: 332.0754458
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
Formula: C10H14N5O6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
81.03356,153
136.06189,1000
137.06639,14
159.0146,6
159.99817,13
177.02473,228
178.02844,22
331.05923,13
332.07541,30

Name: NICOTINAMIDE MONONUCLEOTIDE
Precursor_mz: 335.0638781
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DAYLJWODMCOQEW-TURQNECASA-N
SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
Formula: C11H15N2O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
97.0285,251
98.03214,5
123.05536,1000
124.05923,20
218.87827,7
335.06323,7

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
59.06076,19
120.0445,120
176.05682,113
217.74004,5
295.09396,1000
296.09653,54
313.10449,120
314.10901,7

Name: LEUCINE
Precursor_mz: 132.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
86.09655,1000
87.09987,16
102.85956,8
105.84662,9
112.91765,7
132.10196,10

Name: ALPHA-AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
55.01811,18
56.04985,21
70.06551,17
98.06016,1000
99.04398,16
99.06339,17
116.07074,487
117.07403,12
144.06569,386
145.06908,6
162.07625,114

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
96.05558,8
124.05063,207
137.08209,9
142.06113,6
181.07199,1000

Name: 2,6-DIAMINOHEPTANEDIOIC ACID
Precursor_mz: 191.1026329
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GMKMEZVLHJARHF-WHFBIAKZSA-N
SMILES: C(CC(C(=O)O)N)CC(C(=O)O)N
Formula: C7H14N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
82.06519,88
84.08084,51
100.07565,6
110.06016,7
128.07066,1000
129.07428,19
145.09738,17
156.0656,14
173.09215,67
174.07632,50
191.10271,126

Name: CAFFEINE
Precursor_mz: 195.0876516
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Formula: C8H10N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
110.07159,11
138.06625,207
194.15401,31
195.08771,1000

Name: DEOXYCYTIDINE
Precursor_mz: 228.0978819
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
Formula: C9H13N3O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
112.05059,1000
113.05415,9
117.05438,19

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
53.03889,88
55.01817,5
55.05454,82
58.0654,1000
59.06878,10
72.0809,19
73.0649,7
73.08419,6
77.03868,12
81.03358,8
86.09661,21
91.05439,5
95.0493,106
100.11223,304
101.11565,6
105.04488,40
118.06531,304

Name: BETAINE
Precursor_mz: 118.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
SMILES: C[N+](C)(C)CC(=O)[O-]
Formula: C5H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
58.0654,131
59.07321,157
118.08637,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
53.03887,27
65.03885,7
93.05744,19
94.06532,198
95.04926,27
105.04479,12
120.04443,21
138.05525,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
53.03887,27
65.03885,7
93.05744,19
94.06532,198
95.04926,27
105.04479,12
120.04443,21
138.05525,1000

Name: 4-PHENYLBUTYRIC ACID
Precursor_mz: 182.1175526
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CCCC(=O)O
Formula: C10H12O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
93.07024,9
111.0921,12
121.06501,1000
122.06841,31
137.1076,11
139.12334,22
182.11783,110

Name: INDOLE-3-BUTYRIC ACID
Precursor_mz: 204.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Formula: C12H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
130.06534,207
131.06888,37
143.0732,14
144.08093,47
158.09671,40
168.08093,80
186.09158,1000
187.09515,46
203.0941,10
204.10219,224

Name: FOLIC ACID
Precursor_mz: 442.1469574
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Formula: C19H19N7O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
59.0607,17
120.04457,105
176.0569,101
269.11459,5
295.09409,1000
296.09692,50
313.1044,129
314.10709,8

Name: TAURINE
Precursor_mz: 126.0219401
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: C(CS(=O)(=O)O)N
Formula: C2H7NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
51.6664,11
55.92986,12
59.13848,10
61.13881,11
62.4072,9
80.28633,10
82.56147,9
108.01155,520
108.99551,29
125.07113,16
125.10771,31
126.02222,1000

Name: SPERMINE
Precursor_mz: 203.22355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
SMILES: C(CCNCCCN)CNCCCN
Formula: C10H26N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
50.07542,35
52.37294,44
52.84069,36
58.06553,98
68.81394,40
72.08108,179
83.97214,44
84.08112,115
91.07459,40
102.09147,54
112.11221,650
118.86115,42
129.13885,1000
139.08656,39
174.09229,82
175.09467,51
175.75957,44
185.16515,52
202.12367,112
202.18039,83
203.12482,278
203.15723,41
203.22394,170

Name: MELATONIN
Precursor_mz: 250.1550008
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
55.0182,13
55.0545,17
59.0494,58
69.07031,6
83.08566,44
93.06995,7
111.08058,36
112.08443,6
117.09129,9
121.03985,53
122.04402,8
158.06058,8
174.09178,5
189.10245,19
190.08675,51
190.10593,6
191.08984,14
192.10181,6
207.11343,5
231.11311,1000
232.11636,424
233.119,12
249.1237,380
250.07095,18
250.12701,177

Name: MELATONIN
Precursor_mz: 233.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Formula: C13H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
86.06002,8
143.07301,7
159.06805,28
174.09149,1000
175.09486,28
216.1021,53
233.12854,22

Name: RIBOFLAVIN
Precursor_mz: 377.1455604
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Formula: C17H20N4O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
53.03872,7
57.03375,53
59.04938,6
61.02865,17
69.03368,89
71.01307,24
71.04932,35
73.02858,20
75.04428,24
81.03362,33
99.04427,60
117.05468,22
172.08699,39
200.08229,26
216.077,33
217.4888,15
243.08789,889
244.09218,30
316.13129,5
341.1275,5
359.13513,56
377.1459,1000

Name: URSOCHOLIC ACID
Precursor_mz: 426.3213974
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHQCQFFYRZLCQQ-UTLSPDKDSA-N
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C24H40O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 57
55.0548,13
57.07001,23
71.08567,30
81.06995,32
85.06511,13
85.10152,26
90.05507,21
93.07009,23
95.0856,32
99.04451,18
101.05968,12
105.07016,26
107.0852,24
119.08518,17
120.04453,29
121.10134,24
131.08604,18
133.101,20
135.11748,25
138.12775,38
145.1011,27
146.02365,14
147.11682,34
155.18282,11
159.11691,38
161.13283,27
167.10609,17
173.13235,23
175.14851,17
181.12347,12
184.13345,109
187.14905,17
189.16435,15
199.14789,20
201.16345,16
207.13795,37
213.16309,73
217.78061,26
221.15282,11
225.16377,13
227.17993,35
235.24443,13
241.15556,11
241.19604,52
242.28416,35
245.15341,27
247.17029,15
259.168,14
261.18427,20
319.2424,60
337.2533,133
355.26343,1000
356.26779,75
373.27438,205
391.2825,25
408.3829,62
426.30078,29

Name: GLYCOCHOLIC ACID
Precursor_mz: 466.3163141
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H43NO6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 109
55.05452,9
55.61438,7
69.06992,6
76.03941,192
79.05443,7
81.07011,30
83.08533,13
85.0649,28
93.06999,18
95.08549,31
97.06465,7
105.06985,25
107.08551,38
109.10114,27
114.05495,11
119.08543,23
121.10105,27
123.08015,13
123.11691,14
130.09943,8
131.08566,24
133.10162,35
135.11671,26
137.09563,7
143.08591,14
145.10121,29
147.11705,29
149.09601,11
149.13197,13
155.08693,7
156.06508,8
157.10135,21
158.08153,156
159.11687,59
161.1329,35
163.1124,10
169.10162,12
171.11708,25
172.09666,8
173.13268,21
175.11153,16
175.14818,16
175.63499,6
183.11746,27
185.09596,9
185.13237,40
187.11049,12
187.14832,23
189.12784,15
191.14371,9
195.1178,11
197.13281,25
198.11281,24
199.14825,84
201.16391,24
209.1326,174
210.1122,11
210.1346,9
211.14803,57
213.12898,9
213.16412,125
215.14354,12
215.17943,19
220.89839,8
223.14899,33
224.12875,11
225.16418,51
227.1431,162
227.17952,82
229.16,28
229.18063,7
231.175,11
237.16379,28
239.17896,28
241.1591,27
241.19499,47
243.17555,28
249.16382,8
250.14497,7
253.19385,9
255.17413,22
255.20462,7
263.17923,15
264.15948,8
265.19611,16
277.19604,14
279.21075,9
281.1918,12
293.22699,25
295.20578,27
295.24307,32
302.17609,9
304.19199,13
309.25818,23
316.19238,7
318.20547,14
319.24228,296
320.24585,21
337.25284,590
338.25729,44
355.26413,21
370.24081,14
394.27319,13
412.28479,1000
413.28793,81
430.29538,177
431.30197,8
448.30548,17
466.31595,9

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 95
55.05463,8
67.05442,23
74.44354,6
79.05473,5
81.06995,72
82.66582,6
83.08562,21
85.06491,48
91.05458,11
93.07005,28
95.08553,66
105.06946,11
107.08564,46
108.01134,12
109.10144,48
116.06171,5
119.08582,17
121.10136,65
123.11686,28
126.02216,894
131.08655,9
133.10136,38
135.11703,113
137.09679,5
137.13295,9
144.09401,5
145.10153,21
147.11681,40
149.09674,11
149.13266,95
151.11226,19
159.11743,36
161.13277,45
163.11209,20
163.14839,56
173.13266,25
175.14813,37
177.12775,64
177.16418,24
179.14314,7
185.13309,9
187.14798,30
189.16403,46
191.14322,31
191.17876,7
193.16162,5
199.14787,16
201.16374,33
203.17943,36
205.15958,17
208.06386,77
213.1642,40
215.17944,35
217.15797,8
217.19547,26
217.31952,15
219.17412,11
222.0788,30
227.17981,40
229.19572,24
231.17418,26
231.21028,8
234.0798,6
241.19507,31
243.21239,17
245.19025,18
248.09613,9
250.1105,9
255.21091,7
259.20627,16
262.11191,13
267.21222,10
274.11172,9
276.1268,34
288.12613,15
290.1431,33
293.74133,7
299.27383,10
302.14194,51
304.15833,24
316.15753,34
318.17395,11
323.2739,238
324.27747,14
330.17508,23
341.2843,328
342.28894,19
344.19006,24
356.18872,23
358.20432,16
370.20337,25
372.21762,7
384.2215,28
466.29929,1000
467.30344,53

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 77
51.91241,7
56.612,6
81.06988,12
85.06505,10
93.07011,7
95.08585,15
107.08562,19
109.10156,14
119.08589,12
121.10157,19
121.96255,6
126.02211,204
133.10109,13
135.11662,31
147.11685,29
149.097,8
149.13257,30
159.11714,13
161.13266,47
163.14894,14
165.80534,7
173.1331,9
175.14883,37
177.12784,23
180.03288,9
185.13197,14
189.1283,11
189.1651,31
191.1429,8
199.14818,9
201.164,90
203.14351,16
203.18004,11
208.06476,72
211.14868,15
213.1636,10
215.17973,66
217.15372,30
217.19579,7
222.07961,9
225.16524,13
227.18021,11
229.15881,20
229.19537,13
234.08223,8
236.09483,9
239.17815,10
241.19438,7
243.17522,13
243.21114,21
248.09422,7
257.1904,15
262.11136,10
274.11176,8
276.1265,9
288.1268,23
297.22415,8
300.12775,15
302.14285,26
314.14316,17
316.15884,13
321.25897,64
328.15894,18
339.26843,128
340.27271,11
342.17349,12
348.20541,7
354.17291,18
356.18884,10
368.18939,12
370.20679,8
382.20401,26
396.5835,7
464.28351,1000
465.28732,68
482.29443,47
500.30405,10

Name: TAUROURSODEOXYCHOLIC ACID
Precursor_mz: 517.3305822
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Formula: C26H45NO6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 77
51.91241,7
56.612,6
81.06988,12
85.06505,10
93.07011,7
95.08585,15
107.08562,19
109.10156,14
119.08589,12
121.10157,19
121.96255,6
126.02211,204
133.10109,13
135.11662,31
147.11685,29
149.097,8
149.13257,30
159.11714,13
161.13266,47
163.14894,14
165.80534,7
173.1331,9
175.14883,37
177.12784,23
180.03288,9
185.13197,14
189.1283,11
189.1651,31
191.1429,8
199.14818,9
201.164,90
203.14351,16
203.18004,11
208.06476,72
211.14868,15
213.1636,10
215.17973,66
217.15372,30
217.19579,7
222.07961,9
225.16524,13
227.18021,11
229.15881,20
229.19537,13
234.08223,8
236.09483,9
239.17815,10
241.19438,7
243.17522,13
243.21114,21
248.09422,7
257.1904,15
262.11136,10
274.11176,8
276.1265,9
288.1268,23
297.22415,8
300.12775,15
302.14285,26
314.14316,17
316.15884,13
321.25897,64
328.15894,18
339.26843,128
340.27271,11
342.17349,12
348.20541,7
354.17291,18
356.18884,10
368.18939,12
370.20679,8
382.20401,26
396.5835,7
464.28351,1000
465.28732,68
482.29443,47
500.30405,10

Name: TAUROCHOLIC ACID
Precursor_mz: 533.3254968
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Formula: C26H45NO7S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 75
72.26933,6
81.06986,12
85.06487,15
95.08595,11
105.07006,11
107.08579,21
109.10134,12
119.08576,10
121.10098,6
126.02218,176
131.08578,9
133.10172,10
135.1167,7
143.08517,6
145.10097,22
147.11678,16
157.10097,7
159.11732,29
161.13307,11
171.11745,9
173.1324,7
175.14803,8
183.11713,9
185.1331,19
187.11201,5
189.16437,6
199.14886,36
201.16408,14
203.14412,5
208.06448,87
209.13293,65
211.14903,19
213.16386,51
215.14325,8
215.17992,8
218.3037,14
223.14874,14
225.1642,19
227.14354,99
227.1792,45
228.14558,6
229.15933,14
237.16449,11
239.17993,12
241.15979,13
241.19537,32
243.17516,14
248.09573,11
255.17416,6
260.09488,9
262.11038,7
263.18094,6
274.11096,8
277.19675,8
281.22491,5
293.22571,11
295.20581,13
295.24326,15
309.25684,10
319.24246,145
320.24384,8
337.25296,384
338.2562,30
352.15765,11
354.17319,14
355.25946,5
368.18988,6
420.22006,7
462.26801,1000
463.27133,92
480.27869,221
481.28296,22
498.28876,88
499.29385,9
516.29846,14

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
50.69731,6
58.06538,8
64.8433,5
68.04971,283
68.05392,14
70.06532,7
84.35683,6
85.82709,5
86.06019,1000
87.06339,17
87.09154,7
88.07579,17
113.73003,6
114.05531,29
132.06575,380

Name: PUTRESCINE
Precursor_mz: 89.10732439
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
SMILES: C(CCN)CN
Formula: C4H12N2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
55.05464,6
72.08095,1000
73.08436,16

Name: GUANIDINEACETIC ACID
Precursor_mz: 118.0611025
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: C(C(=O)O)N=C(N)N
Formula: C3H7N3O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
51.02344,21
53.03891,304
53.69741,19
55.02942,44
55.05458,18
58.06542,243
59.07328,165
61.27796,17
64.65134,16
72.05577,465
72.08092,100
73.03988,180
73.08433,24
76.03948,482
77.03876,27
79.76489,17
81.03363,34
95.04324,27
95.04935,352
100.11221,128
101.02753,24
101.03474,358
105.04498,161
118.06599,1000

Name: 5-AMINOLEVULINIC ACID
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: C(CC(=O)O)C(=O)CN
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
53.03887,30
55.01815,87
66.87951,12
68.04962,73
69.03368,14
72.0446,44
73.02863,35
73.37866,13
86.06015,1000
86.09669,29
87.0633,25
87.09168,18
88.07572,47
88.39202,12
96.04464,46
97.02843,17
104.41325,13
114.05517,724
114.09225,16
115.0389,40
132.06554,54

Name: AMINOADIPIC ACID
Precursor_mz: 162.0760838
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OYIFNHCXNCRBQI-UHFFFAOYSA-N
SMILES: C(CC(C(=O)O)N)CC(=O)O
Formula: C6H11NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 25
55.01815,14
55.05442,28
56.04977,33
57.07018,75
67.50935,12
70.06511,15
72.08083,31
74.09628,16
89.05979,79
92.21146,14
98.06017,1000
98.09669,14
99.04421,21
99.06329,17
100.11228,123
101.09564,17
107.07021,22
116.07075,544
116.10687,44
117.07519,12
144.06567,402
144.1377,38
149.37083,15
162.05515,102
162.07663,117

Name: SEROTONIN
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
132.08069,11
160.07591,1000
161.07925,28
176.07043,6

Name: THEOPHYLLINE
Precursor_mz: 181.0720015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
Formula: C7H8N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
96.05598,9
124.0507,209
137.08237,5
142.06117,7
181.07214,1000

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
86.06015,9
132.08104,12
160.07591,1000
161.07924,28
177.10222,5
202.08653,51
219.11319,22

Name: N-ACETYLMURAMIC ACID
Precursor_mz: 294.1183426
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
SMILES: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
Formula: C11H19NO8
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
50.67447,5
60.04461,13
75.889,5
80.04937,6
81.03376,13
81.23676,6
84.04449,78
96.04444,33
97.02827,15
98.06008,66
99.04411,8
109.02824,28
124.03939,8
126.05514,339
127.03893,19
127.05827,7
130.27837,6
138.05513,1000
139.05836,18
144.06569,259
145.06932,7
148.03479,7
168.06572,273
186.07634,247
205.63023,6
206.67989,6
223.24663,7
276.10791,138
276.1423,7
291.0687,5

Name: 4-AMINOBUTANOIC ACID
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES: C(CC(=O)O)CN
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
52.66092,6
58.06541,15
62.92946,11
68.0497,22
68.41605,5
69.03366,269
75.24129,5
86.06019,259
87.0442,1000
88.04748,12
94.2709,6
103.13107,13
104.07066,43

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
55.01811,97
130.06531,1000
131.04997,5
131.06876,42
144.08122,11
160.07571,7
171.06364,28
172.07591,195
173.07925,8
175.0625,6
189.0773,11
190.08647,176

Name: P-COUMARIC ACID
Precursor_mz: 165.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Formula: C9H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
83.06046,32
85.46001,5
91.05447,14
119.04929,140
119.08649,7
120.08127,7
122.09607,25
123.04393,9
124.0871,154
125.07082,10
133.02834,6
147.04425,1000
148.04771,29
148.08696,21
164.07133,9
164.10709,34
164.14261,6
165.05453,40

Name: INDOLEACETIC ACID
Precursor_mz: 176.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
59.0494,17
72.04453,6
100.11221,26
105.06992,7
114.09106,6
115.07536,9
116.04959,6
117.05748,30
118.06525,74
121.02879,8
130.06534,1000
131.04993,5
131.06879,32
132.08102,56
133.05254,35
133.08412,8
144.0452,21
144.08099,194
145.02861,12
145.08415,36
146.06041,22
147.06367,9
148.07591,136
149.0594,7
158.06029,49
161.04735,46
176.07074,431

Name: INDOLEACRYLIC ACID
Precursor_mz: 188.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PLVPPLCLBIEYEA-WAYWQWQTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
Formula: C11H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
72.08079,8
88.02158,9
103.05424,22
114.11534,15
115.05437,7
116.10689,5
118.06503,6
130.06516,27
142.06531,44
143.15433,9
144.08086,37
145.08513,7
146.06029,13
160.07596,44
170.06015,1000
171.06364,48
187.12639,5
188.07074,93

Name: INDOLEPROPIONIC ACID
Precursor_mz: 190.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
Formula: C11H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
55.01811,97
130.06531,1000
131.04997,5
131.06876,42
144.08122,11
160.07571,7
171.06364,28
172.07591,195
173.07925,8
175.0625,6
189.0773,11
190.08647,176

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
55.05447,5
67.05434,20
69.06989,10
70.06516,13
79.05455,5
81.07006,37
83.08551,13
84.04444,39
84.08076,21
89.05957,11
91.05402,5
93.0698,11
95.08547,35
97.06493,11
98.06011,22
98.09624,14
112.07558,5
117.03362,17
119.08542,9
124.11208,15
133.10117,8
135.04401,6
135.11597,5
138.09116,6
145.02855,132
149.05922,16
149.13239,12
150.12727,10
161.13211,9
163.03925,11
177.05473,286
178.0585,10
178.15927,15
194.15413,1000

Name: FERULIC ACID
Precursor_mz: 195.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Formula: C10H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
55.05447,5
67.05434,20
69.06989,10
70.06516,13
79.05455,5
81.07006,37
83.08551,13
84.04444,39
84.08076,21
89.05957,11
91.05402,5
93.0698,11
95.08547,35
97.06493,11
98.06011,22
98.09624,14
112.07558,5
117.03362,17
119.08542,9
124.11208,15
133.10117,8
135.04401,6
135.11597,5
138.09116,6
145.02855,132
149.05922,16
149.13239,12
150.12727,10
161.13211,9
163.03925,11
177.05473,286
178.0585,10
178.15927,15
194.15413,1000

Name: METHYL 4-HYDROXYPHENYLACETATE
Precursor_mz: 167.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XGDZEDRBLVIUMX-UHFFFAOYSA-N
SMILES: COC(=O)CC1=CC=C(C=C1)O
Formula: C9H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
53.36736,7
58.0654,8
69.03366,7
70.06527,98
72.08097,63
80.0496,10
81.07008,9
82.06595,9
83.98316,7
86.00823,7
86.09668,7
96.08086,96
97.07603,11
98.0966,60
107.04946,61
107.0863,10
110.09695,21
111.0919,17
112.11237,16
122.09659,195
123.09162,34
124.08804,7
124.10132,11
124.11235,186
125.1076,1000
125.11886,31
126.11147,18
126.12789,73
135.10461,8
137.10811,10
138.11514,66
139.12326,174
150.12801,140
152.13097,62
166.12311,21
166.14215,11

Name: 4-HYDROXYPROLINE
Precursor_mz: 132.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: C1C(CNC1C(=O)O)O
Formula: C5H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
60.51004,12
65.56908,12
68.04973,328
70.06519,29
72.08108,34
85.37779,14
86.06021,1000
86.09676,55
87.06359,22
87.09216,25
88.07591,114
93.93833,11
108.63161,13
114.05518,31
118.42432,13
132.06583,379

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
53.03891,27
65.03886,12
93.05746,19
94.06527,184
95.04926,34
105.04476,9
120.04454,26
138.05518,1000

Name: 4-AMINOBENZOIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C(=O)O)N
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
53.03891,27
65.03886,12
93.05746,19
94.06527,184
95.04926,34
105.04476,9
120.04454,26
138.05518,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
60.08109,168
85.02863,39
102.09162,50
103.03919,223
162.11282,1000

Name: CARNITINE
Precursor_mz: 162.1124693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H15NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
60.08109,168
85.02863,39
102.09162,50
103.03919,223
162.11282,1000

Name: GLUCOSAMINE
Precursor_mz: 180.0866485
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Formula: C6H13NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
53.04472,10
56.04976,39
57.03379,19
58.02916,14
60.04469,398
61.02866,38
66.71983,11
68.04965,40
69.0336,38
70.06562,63
72.04458,740
73.02842,11
80.04964,32
81.03357,27
84.04457,856
85.02857,280
85.04761,15
86.06003,30
90.05506,23
90.24469,10
96.04447,114
97.02867,71
98.06021,197
99.04419,17
102.0549,39
103.03909,20
108.0445,34
109.02872,25
112.42872,14
114.05522,114
115.03918,35
116.07114,13
126.05531,212
127.03899,60
132.06467,10
134.26692,13
144.0658,334
145.04919,24
160.34132,12
162.07637,1000
163.07939,16
180.08722,61

Name: CELLOBIOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-QRZGKKJRSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
55.01556,8
55.01807,43
57.03387,29
61.02883,22
69.03375,182
71.04948,10
72.18984,8
73.0287,30
81.03409,10
85.02859,1000
86.03204,10
91.03905,13
97.02861,307
99.0441,64
101.02377,29
109.02872,31
115.03902,50
127.03922,945
128.04308,18
133.0517,11
145.04984,841
146.05345,21
163.06029,150
164.74654,9
179.35294,8
180.08754,52
198.09744,23
218.70813,16
218.73059,16
259.08127,11
294.23508,9

Name: MALTOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
55.01556,8
55.01807,43
57.03387,29
61.02883,22
69.03375,182
71.04948,10
72.18984,8
73.0287,30
81.03409,10
85.02859,1000
86.03204,10
91.03905,13
97.02861,307
99.0441,64
101.02377,29
109.02872,31
115.03902,50
127.03922,945
128.04308,18
133.0517,11
145.04984,841
146.05345,21
163.06029,150
164.74654,9
179.35294,8
180.08754,52
198.09744,23
218.70813,16
218.73059,16
259.08127,11
294.23508,9

Name: RAFFINOSE
Precursor_mz: 522.202823
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Formula: C18H32O16
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
57.03378,29
61.0287,128
69.03368,82
73.02858,57
81.03392,11
85.02858,946
86.03237,11
87.04416,11
88.06261,9
91.03915,468
94.69752,9
97.02863,306
99.04435,38
103.03926,33
109.02851,57
115.03915,35
127.03919,624
140.88799,10
145.04984,979
146.05399,16
163.06038,1000
164.06389,14
217.11679,9
217.13919,42
231.91989,11
271.08176,18
289.09332,25
295.87128,9
325.11337,170
362.2338,9
486.51218,9

Name: ACRYLAMIDE
Precursor_mz: 72.04438978
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
SMILES: C=CC(=O)N
Formula: C3H5NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
54.03408,25
55.01814,1000
55.05458,14
56.02152,12
72.04457,297

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
60.05586,635
61.03992,8
86.03497,41
116.00127,12
161.02243,46
171.00693,403
172.01022,5
188.03325,22
189.01752,762
190.02011,11
213.02896,37
230.05534,1000

Name: AMILORIDE
Precursor_mz: 230.0551616
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
Formula: C6H8ClN7O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
60.05586,635
61.03992,8
86.03497,41
116.00127,12
161.02243,46
171.00693,403
172.01022,5
188.03325,22
189.01752,762
190.02011,11
213.02896,37
230.05534,1000

Name: ETOMIDATE
Precursor_mz: 245.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2
Formula: C14H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
95.02412,244
105.07004,259
113.0347,404
141.06604,1000
142.06923,7

Name: 3-HYDROXYPROPIONIC ACID
Precursor_mz: 91.03897005
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
SMILES: C(CO)C(=O)O
Formula: C3H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
51.59671,50
55.05456,320
56.05795,73
61.0287,1000
72.08091,682
73.06484,128
73.08424,148
90.09138,176

Name: N,N-DIMETHYLGLYCINE
Precursor_mz: 104.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES: CN(C)CC(=O)O
Formula: C4H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
58.06542,1000
59.06876,11
104.07076,161

Name: AGMATINE
Precursor_mz: 131.1291225
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
SMILES: C(CCN=C(N)N)CN
Formula: C5H14N4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
55.98166,7
60.05588,350
72.0809,1000
73.08394,21
97.07623,54
114.10273,227
126.90008,7
131.12936,118

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
65.03898,8
93.03356,8
95.04927,68
121.02856,1000
122.03167,34
138.05518,436

Name: SALICYLAMIDE
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)N)O
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
65.03898,8
93.03356,8
95.04927,68
121.02856,1000
122.03167,34
138.05518,436

Name: 3,5-DIMETHOXYPHENOL
Precursor_mz: 155.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1)O)OC
Formula: C5H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
95.04922,26
112.05192,9
123.04418,22
140.04698,29
141.05487,13
155.07045,1000

Name: ETHYL 4-AMINOBENZOIC ACID
Precursor_mz: 166.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CC=C(C=C1)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
93.05814,6
94.06521,60
120.04457,28
125.10741,24
138.05511,1000
139.0587,22
165.13843,15
166.08641,867

Name: TRICARBALLYLIC ACID
Precursor_mz: 177.039364
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES: C(C(CC(=O)O)C(=O)O)C(=O)O
Formula: C6H8O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
62.99015,10
67.0544,7
73.0107,9
81.06995,7
87.02618,6
91.0545,5
93.07,18
95.08559,5
101.04207,1000
102.04596,13
115.05777,24
127.05772,114
176.06281,9
177.04076,509

Name: HOMOARGININE
Precursor_mz: 189.1346018
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
SMILES: C(CCN=C(N)N)CC(C(=O)O)N
Formula: C7H16N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
60.05587,77
66.71275,5
84.08092,261
86.09655,43
102.09127,8
104.90405,6
111.09131,10
112.0759,7
126.10277,79
127.08739,10
128.11835,8
129.1024,8
130.08652,225
144.11337,656
145.11774,6
147.11279,15
155.08179,10
171.12404,7
172.10832,203
173.11139,6
189.13486,1000

Name: BETA-LACTOSE
Precursor_mz: 343.1234875
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
50.11664,13
57.03375,35
61.02867,327
69.03378,52
72.66644,15
73.02847,163
79.79395,15
85.02856,1000
88.44018,15
91.03913,898
96.03996,14
97.02867,330
99.04449,27
103.0393,27
109.02905,39
113.37792,14
115.03958,38
117.05448,25
127.03914,426
127.58689,18
145.04985,706
163.06041,764

Name: SORBIC ACID
Precursor_mz: 113.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: CC=CC=CC(=O)O
Formula: C6H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 32
53.03891,33
54.03404,8
56.04974,40
57.02697,9
57.03388,77
58.06532,39
65.03883,45
67.05447,536
68.04962,13
68.05778,20
69.03384,24
70.06533,971
71.04932,73
71.06047,10
71.06864,18
72.08095,50
73.51315,8
75.85439,9
79.05449,50
80.28161,8
81.05746,39
84.08074,9
85.06489,21
86.0605,10
94.06506,21
95.04932,393
96.08096,1000
97.08425,21
111.09142,19
112.09476,13
113.06013,75
113.0684,13

Name: OCTOPAMINE
Precursor_mz: 154.0862546
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1C(CN)O)O
Formula: C8H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
53.08165,18
60.60325,22
60.60677,20
62.39428,23
63.01078,21
64.95145,21
68.62739,19
88.82544,20
91.05432,335
102.52425,23
119.04939,347
136.07593,1000
141.61859,20

Name: 8-AMINOOCTANOIC ACID
Precursor_mz: 160.1332048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UQXNEWQGGVUVQA-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCCN
Formula: C8H17NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
55.01825,10
55.05453,116
57.03382,8
67.05435,20
69.03364,14
69.07008,19
79.05437,80
81.07004,48
83.04932,10
83.08568,119
95.08562,8
97.10136,212
101.09616,8
107.08567,115
124.11235,66
125.09627,96
142.12285,1000
143.12643,21
160.13344,430

Name: 2-METHOXYCINNAMALDEHYDE
Precursor_mz: 163.0753556
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KKVZAVRSVHUSPL-GQCTYLIASA-N
SMILES: COC1=CC=CC=C1C=CC=O
Formula: C10H10O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
55.01831,12
55.0546,26
57.07013,16
67.05469,15
69.07006,263
71.08587,12
79.05439,57
81.07003,288
83.08566,71
89.06013,6
89.70441,6
91.05484,17
93.07004,302
95.08568,223
100.11233,11
105.07035,21
107.08569,1000
108.08904,13
109.10106,13
119.08592,11
121.1014,386
122.10477,8
135.08089,12
135.10536,11
135.11711,192
145.06439,6
161.13338,10
162.14975,6

Name: SYNEPHRINE
Precursor_mz: 168.1019047
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
SMILES: CNCC(C1=CC=C(C=C1)O)O
Formula: C9H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
91.05442,50
107.04961,6
109.06527,13
119.04936,65
121.06487,24
132.08089,12
135.06816,55
150.09164,1000
151.09499,24

Name: 3-CHLORO-TYROSINE
Precursor_mz: 216.0421969
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ACWBBAGYTKWBCD-UHFFFAOYSA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
Formula: C9H10ClNO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 17
53.03894,5
106.06493,11
125.01566,14
129.01044,8
134.06053,34
135.06798,32
142.00368,11
142.99649,11
153.01035,60
157.0054,194
159.03046,8
170.037,1000
171.04044,32
181.00543,104
199.01605,236
200.01889,8
216.04248,74

Name: RESVERATROL
Precursor_mz: 229.0859202
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Formula: C14H12O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 50
68.99699,7
72.08086,17
85.02858,6
91.05432,86
95.04942,18
95.08565,8
107.0493,235
111.04411,31
119.04938,196
120.05786,28
121.02866,15
123.04424,13
135.04425,459
136.05217,23
141.00041,18
141.07036,11
144.0573,8
145.06503,24
153.0699,10
154.07751,5
155.08528,12
157.06522,16
159.08034,10
165.07013,37
170.02664,7
171.04445,17
173.06023,20
181.06493,14
182.0726,26
183.08061,91
184.08405,9
185.05957,24
186.0675,20
187.07558,11
193.06462,31
197.05927,6
198.06787,8
199.07582,38
200.07956,16
201.08983,9
209.06055,10
210.0676,64
211.07542,227
212.07864,53
213.05444,35
214.05911,14
227.07053,198
228.07809,868
228.23209,55
229.08519,1000

Name: 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSIDE
Precursor_mz: 259.1036956
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RTRQQBHATOEIAF-UUOKFMHZSA-N
SMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N
Formula: C9H14N4O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
55.01813,16
57.03374,26
61.02861,6
69.03362,9
71.01298,8
73.02859,23
85.02871,31
87.04391,9
97.02854,33
103.0391,9
110.0351,574
115.03917,26
116.66763,5
127.06166,1000
128.04567,432
128.05389,8
128.06267,8
133.04982,54
152.04613,22
169.07222,13
170.05608,15
205.07259,7
206.05589,15
223.08337,10
224.06651,23
242.07698,40
259.10425,33

Name: N-METHYLNICOTINAMIDE
Precursor_mz: 137.0709389
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
SMILES: CNC(=O)C1=CN=CC=C1
Formula: C7H8N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
80.04958,155
96.04475,7
108.04453,257
135.05551,5
137.07112,1000

Name: ALLANTOIC ACID
Precursor_mz: 177.0618308
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NUCLJNSWZCHRKL-UHFFFAOYSA-N
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
Formula: C4H8N4O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
61.03994,1000
74.02384,165
91.05045,8
99.01897,8
117.02975,181
134.0564,59

Name: CAPRYLOYL GLYCINE
Precursor_mz: 202.1437695
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SAVLIIGUQOSOEP-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)NCC(=O)O
Formula: C10H19NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
57.07019,782
58.07358,9
67.05437,42
76.03946,1000
103.10405,6
109.10135,98
127.11198,350
128.11493,9
130.22429,5
179.36391,5
202.12305,14
202.1427,9

Name: VITAMIN K4
Precursor_mz: 276.1230319
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N
SMILES: CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C
Formula: C15H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
67.70653,7
76.22719,7
93.96592,7
105.50093,7
157.06508,257
158.06836,8
175.07562,458
176.07951,11
195.06807,8
217.08623,314
218.08972,15
232.07558,16
246.09312,18
247.06128,8
247.09662,11
248.07089,121
249.07812,29
250.08774,14
251.06473,10
251.09212,37
252.09871,8
254.0807,11
257.06873,18
259.09863,10
260.07077,13
260.11917,11
261.08063,14
261.1264,17
263.09436,26
264.0976,13
274.05374,18
274.08698,37
275.05936,37
275.09344,328
275.14441,23
275.27963,15
276.06604,581
276.10214,1000

Name: CANRENONE
Precursor_mz: 341.2111208
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UJVLDDZCTMKXJK-WNHSNXHDSA-N
SMILES: CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C
Formula: C22H28O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
79.05427,6
83.04922,16
91.05444,11
93.07003,9
97.06492,52
99.04417,35
105.06987,17
107.08563,205
108.08912,6
119.08566,13
121.10112,9
131.08577,7
133.10136,8
135.08064,8
137.09621,6
143.08572,28
145.10135,22
147.08078,11
149.09637,10
157.10144,7
159.08075,10
159.11633,6
161.09642,18
163.11198,8
165.09109,7
169.10138,40
173.09636,43
175.11198,23
177.12749,5
179.10681,15
183.11726,5
185.13263,7
187.11189,127
188.11522,6
205.12256,59
213.12737,6
223.14891,7
265.15872,7
281.18991,7
283.16943,36
295.20425,6
305.19,13
323.20081,28
341.21133,1000

Name: ACARBOSE
Precursor_mz: 646.2552895
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO
Formula: C25H43NO18
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
56.04972,10
58.06541,20
67.05441,35
70.06527,8
71.01285,8
72.04446,19
72.08105,6
74.06019,86
81.03365,81
82.06524,18
83.04925,21
84.0445,58
85.02888,9
86.06019,26
88.07589,12
93.03356,7
95.04928,102
100.07585,36
102.05502,5
110.06026,39
111.04419,99
116.07076,6
123.04424,47
128.07079,144
129.05455,9
141.05478,8
146.08141,813
147.08455,15
216.6917,11
222.11311,5
250.1086,8
268.11792,24
286.12869,59
304.13937,1000
305.14288,49
466.19659,10
646.25616,55

Name: PROPYL GALLIC ACID
Precursor_mz: 213.0757495
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZTHYODDOHIVTJV-UHFFFAOYSA-N
SMILES: CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C10H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
53.03886,202
55.01814,11
57.07013,90
72.08089,33
77.03864,48
81.03356,23
95.04922,272
105.04482,104
141.00055,1000
158.02718,398

Name: N-METHYLTYRAMINE
Precursor_mz: 152.10699
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
SMILES: CNCCC1=CC=C(C=C1)O
Formula: C9H13NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
91.05438,8
93.07,25
103.05432,10
121.0649,1000
122.06822,32
152.10716,40

Name: N-METHYLTYRAMINE
Precursor_mz: 152.10699
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
SMILES: CNCCC1=CC=C(C=C1)O
Formula: C9H13NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
91.05438,8
93.07,25
103.05432,10
121.0649,1000
122.06822,32
152.10716,40

Name: BECLOMETASONE DIPROPIONATE
Precursor_mz: 521.2300572
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KUVIULQEHSCUHY-XYWKZLDCSA-N
SMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC
Formula: C28H37ClO7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 231
55.05441,7
57.03375,1000
58.0369,7
69.03365,12
69.0702,8
74.0965,13
75.04412,29
79.05414,6
81.06998,9
83.04898,8
83.08514,7
87.04359,5
91.05408,11
93.06978,21
95.04908,21
95.08556,37
97.06466,13
105.06984,17
107.08567,55
109.06466,15
109.10108,14
111.08019,18
115.0391,372
115.07526,7
117.05355,6
119.08577,56
121.05531,6
121.06493,121
121.10145,21
123.08043,27
125.0595,10
129.07033,6
131.08582,21
133.06464,16
133.10136,44
135.0806,255
135.11758,5
136.0844,5
137.09618,15
143.08595,18
145.0652,22
145.10158,21
147.08058,294
148.08435,7
149.09625,32
151.07544,67
151.11235,6
153.09119,89
155.0621,14
157.10168,19
158.07169,5
159.08061,85
161.05965,5
161.09615,60
163.07544,12
165.09085,21
167.06258,7
167.10722,21
169.06487,12
169.0854,7
169.10078,6
171.08057,172
171.11581,21
172.08476,6
173.09628,110
175.11179,15
177.09082,34
179.10686,7
183.07994,21
183.11673,8
185.0963,182
185.11523,9
186.10017,8
187.07579,25
187.11218,29
191.06204,7
193.07776,9
193.09959,6
195.05745,13
195.07999,10
195.0999,5
196.08739,8
197.09607,58
198.10205,11
199.07568,8
199.11177,31
201.12738,5
203.10637,14
205.04153,7
205.07782,7
207.05893,19
207.07732,5
208.08794,6
209.0739,7
209.09579,34
209.11743,12
210.10323,10
211.11177,44
213.09044,13
213.12753,9
215.10612,9
219.05775,6
219.81422,8
221.07346,10
221.09599,61
222.1031,21
223.11186,82
223.13565,6
224.11945,23
225.1087,8
225.12999,11
227.10645,10
229.07889,7
229.12244,8
230.1091,9
231.05705,5
231.11633,13
233.07246,12
233.0952,6
234.104,16
235.11157,64
236.11826,12
237.12761,48
239.10666,8
239.14288,15
243.05756,7
243.11887,6
245.07155,7
245.09651,12
245.13313,15
246.10338,12
247.08699,7
247.11209,20
248.11996,30
249.12773,86
250.13316,15
251.10715,6
251.14246,13
255.05798,7
257.07202,39
257.13309,6
258.14008,8
259.11188,35
259.14786,8
260.12021,25
261.09833,8
261.12793,99
261.16016,8
262.13559,62
263.10873,15
263.1431,241
264.14752,26
267.1387,8
267.17255,8
268.12701,5
271.05576,6
271.08707,11
271.1124,13
272.11957,36
273.1275,31
273.16489,17
274.13474,17
275.14334,121
276.15021,60
277.1235,28
277.15857,277
278.13132,7
278.1665,113
279.17441,448
280.17691,27
281.07355,8
281.1543,10
283.14835,10
286.13538,74
287.14188,22
288.1506,5
289.15833,62
290.12863,12
290.1619,10
291.13959,22
291.17416,353
292.17664,23
293.15439,12
295.08926,8
295.13513,6
295.16992,35
297.10492,22
297.18472,32
299.11972,14
301.15887,474
302.16467,59
304.14532,17
305.15314,8
306.16031,12
307.16928,38
308.09418,7
309.10245,9
309.18588,33
311.11917,16
313.09988,6
313.13535,38
314.1434,17
315.15027,11
319.1694,393
320.17279,30
325.13779,7
325.17963,5
327.15103,12
335.20145,13
337.13498,138
337.17984,322
338.14182,9
338.18326,17
343.14618,11
347.20154,6
351.19577,6
355.1449,61
355.19058,69
356.19366,8
373.10461,8
373.15683,136
374.16379,6
375.19626,33
391.16647,35
393.20612,145
394.20737,11
411.21817,20
429.18265,99
430.18768,6
503.22003,135
504.22339,12

Name: PROLINE
Precursor_mz: 116.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES: C1CC(NC1)C(=O)O
Formula: C5H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
70.06532,1000
71.06863,24
72.08097,20
116.07081,222

Name: 1,3-DIMETHYLURACIL
Precursor_mz: 141.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: CN1C=CC(=O)N(C1=O)C
Formula: C6H8N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
56.04977,49
72.04457,14
84.04454,46
97.07614,9
126.03132,99
141.05466,1000
141.06607,823

Name: OCTYL GALLATE
Precursor_mz: 283.1539998
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Formula: C15H22O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
54.06446,5
57.07018,127
60.74819,5
71.0857,136
81.03367,14
103.92786,5
104.77787,6
106.99818,5
107.01303,22
109.02856,128
124.03952,22
125.02364,44
127.03915,476
134.46449,5
136.03967,7
152.03455,44
153.01846,248
170.04501,833
171.02917,794
171.04767,92
172.03265,15
173.73132,6
282.17032,1000

Name: ASPARTAME
Precursor_mz: 295.1288477
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
SMILES: COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Formula: C14H18N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 36
70.02904,41
88.03945,230
91.0544,48
98.02367,6
103.05475,12
120.08102,1000
121.06501,67
121.08469,15
130.06551,60
131.04961,38
144.08069,6
157.06502,9
163.07561,77
172.07616,46
175.08693,289
176.07149,6
176.08998,10
180.10222,865
181.10513,23
182.06065,22
189.10269,18
190.08661,48
200.07106,285
201.07385,10
203.08231,16
217.09743,69
218.0816,36
220.8804,6
228.06598,21
235.10808,582
236.11211,20
245.09262,47
260.09219,169
263.1051,20
277.11896,50
295.12915,74

Name: 3,3',4',7-TETRAHYDROXYFLAVONE
Precursor_mz: 301.0706641
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QVYSSMFEUBQBEU-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
Formula: C16H12O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 26
55.01806,5
68.0496,17
89.05969,10
98.09634,7
110.06023,23
120.08107,43
136.0396,44
137.02362,1000
154.05029,51
154.06369,6
172.07614,7
182.04482,38
183.60187,5
200.05554,167
201.05956,6
222.02116,6
237.10188,23
241.09627,6
255.11334,13
257.04547,13
283.10828,52
284.05615,13
285.04016,18
286.04758,161
287.05151,12
301.07175,345

Name: GLYCYRRHIZIC ACID
Precursor_mz: 471.346886
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MPDGHEJMBKOTSU-WFJWTYAKSA-N
SMILES: CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Formula: C30H46O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 51
81.06998,15
83.04922,7
93.07021,9
95.08564,40
107.08561,28
109.10139,20
119.08573,21
121.10136,27
123.11681,16
133.10138,16
135.08087,6
135.11705,47
137.13219,6
139.11232,8
147.11696,10
149.09627,23
149.13246,12
159.11705,7
161.13286,15
163.14819,7
173.13275,14
175.1483,37
177.16406,23
187.14903,6
189.16406,69
191.17934,16
199.1487,11
201.16431,6
207.17482,6
213.16385,7
215.14415,6
217.15889,34
221.15401,8
227.17995,6
235.16949,67
245.15526,7
245.18974,8
253.1958,7
261.14856,6
263.16495,27
271.20593,19
277.18069,5
291.19656,8
299.20135,6
317.21124,71
389.31836,6
407.33115,25
425.34177,27
435.32541,8
453.33768,15
471.34735,1000

Name: METHYL VANILLATE
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
67.01805,95
72.08084,9
79.05408,8
96.08055,7
98.09642,7
99.04414,12
107.04933,26
113.10758,9
124.05206,22
139.12308,24
151.03925,71
169.04977,1000
170.05322,22
183.06549,119

Name: SN-GLYCERO-3-PHOSPHOCHOLINE
Precursor_mz: 258.1101
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SUHOQUVVVLNYQR-QMMMGPOBSA-N
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
Formula: C8H20NO6P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
60.08103,25
86.09653,70
104.10709,1000
105.11038,7
125.00001,104
184.07353,93
199.03716,5
258.11047,260

Name: MEVALONOLACTONE
Precursor_mz: 131.0702702
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JYVXNLLUYHCIIH-LURJTMIESA-N
SMILES: CC1(CCOC(=O)C1)O
Formula: C6H10O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
51.92528,13
53.00256,17
57.07007,40
57.39128,13
57.96138,13
59.04943,18
61.54409,12
67.05433,46
69.07005,1000
70.07343,38
71.04505,27
71.04931,432
72.97408,14
74.09655,42
85.02835,36
88.07601,27
89.05976,94
95.04922,25
103.0389,49
105.78657,12
108.29611,14
113.05978,236
130.15898,102
131.0705,100

Name: CARVONE
Precursor_mz: 151.1117411
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N
SMILES: CC1=CCC(CC1=O)C(=C)C
Formula: C10H14O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
55.05451,8
59.04935,40
67.01804,1000
67.05431,20
68.02139,21
69.03368,14
69.07008,92
72.6496,6
78.3774,5
79.05415,8
81.03364,9
81.06992,60
85.02852,14
88.85926,7
89.99303,7
90.99513,6
91.05425,51
93.07012,17
95.04922,29
95.08561,21
105.06999,26
107.08578,30
109.02856,22
109.06486,99
109.0887,8
109.10132,63
119.04962,37
121.06481,14
121.10164,9
122.09634,21
123.04436,15
123.08109,30
123.11683,83
127.9959,59
133.10141,26
135.10464,34
135.11549,7
148.11217,8
149.04323,6
150.1279,374
151.03914,23
151.07538,84
151.08774,8
151.11157,112

Name: ISOEUGENOL
Precursor_mz: 165.0910056
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
SMILES: CC=CC1=CC(=C(C=C1)O)OC
Formula: C10H12O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 45
52.05961,21
55.01834,29
67.01788,40
70.06544,36
72.08105,28
78.63499,22
78.97524,19
91.05421,46
93.07023,41
94.06508,78
95.07309,65
96.08102,152
103.05451,39
104.06223,205
105.07025,488
105.91997,19
109.06532,26
110.09643,40
117.69241,22
120.08093,67
121.06512,109
122.09647,255
123.08031,25
123.10399,32
124.08699,44
124.1121,136
127.03974,30
131.04945,184
132.05768,135
133.06512,837
134.06833,82
136.09941,36
137.05989,597
137.10744,71
147.08032,48
148.11234,80
149.04645,31
149.05986,582
150.06369,150
162.6256,24
163.07536,27
164.08344,1000
164.10791,67
164.14279,33
165.08989,596

Name: ESTRIOL
Precursor_mz: 289.1798206
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Formula: C18H24O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 107
51.59462,5
59.05865,5
65.2153,6
65.5942,6
67.05444,17
69.0701,8
69.54065,5
79.05424,14
81.07002,72
83.04919,7
85.06476,17
87.04416,11
88.07581,14
90.06898,5
91.05435,17
93.06992,49
94.88205,5
95.04912,19
95.08561,51
97.06487,17
97.10078,6
98.40974,6
105.07017,31
105.15393,6
106.08631,8
107.04922,1000
107.08561,104
108.05269,17
109.06496,10
109.10134,47
111.08066,7
113.06007,10
115.43864,5
117.06995,9
119.0495,6
119.08549,17
121.06495,100
121.0746,8
121.10146,20
123.0804,17
123.11649,8
131.04961,10
131.08559,14
133.0649,190
133.10133,146
134.06834,17
135.08069,8
135.11731,31
137.09595,7
145.06488,51
145.10114,41
146.07281,83
146.10811,7
147.08038,71
147.11682,110
148.08492,6
149.132,7
151.11186,75
157.0649,132
158.07135,26
159.08057,210
159.11649,42
160.08829,52
161.09601,39
163.11153,13
165.12785,21
170.07184,10
171.0804,39
172.088,41
173.09657,37
177.12755,31
183.0809,30
184.08852,17
185.09593,31
186.1013,12
187.11163,51
197.09653,51
198.10152,12
199.11214,43
201.091,69
201.12608,13
202.09846,69
203.1032,15
210.10056,7
211.11258,41
212.11696,12
213.12756,81
214.09834,15
214.13068,32
215.10381,10
215.14287,19
216.11526,6
223.11162,5
225.12665,24
226.13219,8
227.14276,60
229.15985,14
242.13023,11
252.14613,32
253.15871,569
254.1611,30
270.15778,38
271.16937,179
272.1723,10
288.17175,175
288.25623,7
289.17917,321

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
54.03416,6
71.06054,212
113.01686,7
138.01251,5
155.03882,126
189.02655,1000
190.02797,15
242.05206,9
259.07974,234
260.08142,6
338.0524,9

Name: FAMOTIDINE
Precursor_mz: 338.0522118
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
SMILES: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
Formula: C8H15N7O2S3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
54.03416,6
71.06054,212
113.01686,7
138.01251,5
155.03882,126
189.02655,1000
190.02797,15
242.05206,9
259.07974,234
260.08142,6
338.0524,9

Name: PILOCARPINE
Precursor_mz: 209.1284538
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
SMILES: CCC1C(COC1=O)CC2=CN=CN2C
Formula: C11H16N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
95.06048,27
96.06828,13
121.07617,7
163.1232,32
209.12852,1000

Name: KETOPROFEN
Precursor_mz: 255.1015703
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
Formula: C16H14O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
53.03894,7
95.04907,8
103.05438,5
105.03362,571
106.03681,13
131.04929,16
177.05467,117
194.07274,39
209.09627,1000
210.09956,56
255.10176,235

Name: NADH
Precursor_mz: 666.1320479
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
Formula: C21H29N7O14P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 63
69.03352,6
80.04932,9
81.03323,5
82.06497,8
97.02853,299
106.02859,7
108.04453,56
124.03906,12
136.062,373
150.05525,47
160.07596,6
162.04155,7
176.07089,14
178.08646,52
203.08136,9
204.06563,85
220.09679,6
221.09189,36
222.07643,17
232.08365,19
240.08691,12
250.09372,66
258.05414,13
276.06348,57
284.03296,26
300.02798,10
301.05865,38
302.04257,987
303.04672,32
318.03702,23
319.06955,35
320.05316,311
321.05661,11
336.04849,11
338.06393,58
348.0708,160
349.07126,6
354.07458,9
362.06207,17
372.08429,31
374.04355,10
380.05429,11
382.01001,10
390.09503,10
398.06323,94
400.01971,148
416.01572,6
416.07489,25
418.03021,120
428.03683,11
434.08508,47
437.09741,33
496.03973,39
497.11899,8
514.05145,1000
515.05627,43
532.06287,37
535.07471,14
551.13135,6
569.14069,8
631.09229,5
649.10577,342
650.10645,22

Name: VANILLIC ACID
Precursor_mz: 169.0495347
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C(=O)O)O
Formula: C8H8O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
53.03902,19
56.93874,16
65.0387,170
69.39761,13
70.06527,31
72.08081,118
81.0702,23
93.03363,244
95.04938,29
98.09652,175
98.39799,17
110.03631,82
111.04419,1000
112.04781,20
124.11224,209
125.05987,510
125.10721,26
126.11115,46
126.12766,117
141.00099,36
146.06073,20
150.06642,131
150.12833,15
151.03905,175
151.0506,16
151.07011,23
152.10132,17
154.67761,15
168.07744,97
168.09105,20
168.13936,157
168.15569,131
169.04951,168

Name: METHYL NICOTINIC ACID
Precursor_mz: 138.0549545
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
SMILES: COC(=O)C1=CN=CC=C1
Formula: C7H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
78.03389,9
79.04253,5
96.04452,39
108.04449,15
124.03961,13
138.05515,1000

Name: COUMARIN
Precursor_mz: 147.0440554
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Formula: C9H6O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 11
58.06548,6
64.9276,9
74.09666,14
91.05439,96
101.11549,7
103.05442,374
104.05771,11
119.04952,6
123.96457,55
146.1541,13
147.04433,1000

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
67.05433,16
95.08565,1000
96.089,25
123.08057,91
141.09113,32
158.11775,120

Name: TRANEXAMIC ACID
Precursor_mz: 158.1175547
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GYDJEQRTZSCIOI-UHFFFAOYSA-N
SMILES: C1CC(CCC1CN)C(=O)O
Formula: C8H15NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
67.05433,16
95.08565,1000
96.089,25
123.08057,91
141.09113,32
158.11775,120

Name: 1,6-ANHYDRO-B-GLUCOSE
Precursor_mz: 163.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: C1C2C(C(C(C(O1)O2)O)O)O
Formula: C6H10O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
51.0865,24
53.03895,31
55.01811,199
55.05451,200
57.03373,176
57.07019,552
57.07322,45
61.02507,20
61.02854,116
69.03368,675
71.04967,25
73.02855,123
81.03369,37
83.0858,89
85.02262,51
85.0285,1000
89.05983,633
89.59711,24
96.15939,24
97.02859,208
99.0443,98
100.11219,231
101.02328,157
101.09622,152
101.76868,25
105.03394,34
107.07051,138
115.03916,33
127.03912,252
144.13873,26
162.14856,127

Name: CYSTEIC ACID
Precursor_mz: 170.0117693
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
SMILES: C(C(C(=O)O)N)S(=O)(=O)O
Formula: C3H7NO5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
105.99588,78
124.0065,1000
124.08723,29
125.00916,8
170.01202,106

Name: 3,4-DIMETHOXYPHENYLACETIC ACID
Precursor_mz: 197.0808349
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WUAXWQRULBZETB-UHFFFAOYSA-N
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
Formula: C10H12O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
67.05428,7
81.07006,10
84.04433,13
95.08574,13
151.07622,7
196.16995,1000

Name: LACTULOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
55.01828,40
57.03382,27
61.02867,46
61.36055,7
69.03362,120
71.04926,10
73.02844,41
81.03362,19
85.02854,942
91.03907,95
93.57359,11
97.0285,315
99.04406,48
109.02859,30
115.0391,39
127.03912,853
127.72925,9
128.04239,11
145.0497,1000
146.05292,12
163.06029,227
176.24455,8
187.40761,7
238.35318,9
240.01251,8
289.09238,27
325.11453,27

Name: TAUROLITHOCHOLIC ACID
Precursor_mz: 484.3091205
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Formula: C26H45NO5S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 104
55.05468,6
67.05421,26
69.07013,6
79.05437,8
81.07004,63
83.08582,26
85.06492,59
91.05444,7
93.06995,29
95.08561,73
97.10122,9
105.07003,16
107.08565,58
108.0116,14
109.1013,62
111.0809,7
119.08612,22
121.10129,74
123.08026,7
123.11697,26
125.09573,6
126.0221,953
131.08546,9
133.10135,30
135.117,123
136.12122,5
137.13336,7
145.10159,24
147.1171,49
149.09615,9
149.13274,93
151.11205,15
157.10123,8
159.11731,39
161.13255,55
163.11205,23
163.14842,63
165.12758,11
173.13309,23
175.14821,39
177.12762,63
177.14899,5
177.16371,43
179.14346,6
185.13327,10
187.14801,31
189.16382,44
191.14308,36
199.14847,20
201.16417,33
203.17966,47
205.15971,17
208.06407,84
213.16393,59
215.17938,34
217.15892,11
217.19582,31
217.3508,16
219.17325,7
222.07983,33
227.1795,39
229.19606,29
231.17378,25
231.21072,14
233.19016,12
234.07886,9
236.09518,15
241.19582,32
243.2113,12
245.19077,21
245.2267,9
247.20703,5
248.09509,11
253.19556,7
255.21104,9
259.20657,10
260.09552,7
262.11087,19
264.12659,7
267.21106,7
274.1102,10
276.12637,27
281.22546,5
288.12726,19
290.14343,33
299.27399,10
302.1423,50
304.15762,24
316.15894,27
318.17416,13
323.27368,263
324.27808,23
330.17398,30
341.28433,335
342.17276,8
342.2869,21
344.18887,16
356.18829,29
358.20474,17
370.20572,34
372.2215,9
384.22284,26
466.29904,1000
467.30276,76

Name: VANILLIN
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COC1=C(C=CC(=C1)C=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
65.03899,6
92.04935,9
93.03366,11
110.06028,836
111.0444,12
111.05612,7
111.06377,91
126.43548,5
134.06026,16
152.07091,1000

Name: SALICYLIC ACID
Precursor_mz: 139.0389701
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)O)O
Formula: C7H6O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
62.28478,40
70.01586,36
70.06532,227
71.08526,53
79.05479,39
81.07011,47
84.08052,98
96.08092,174
97.07605,350
98.09653,1000
107.58645,36
109.05246,207
110.06017,245
110.08364,95
111.09176,860
121.02863,414
121.0388,71
122.09618,102
124.09956,144
138.09137,203

Name: CINNAMIC ACID
Precursor_mz: 149.0597055
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: C1=CC=C(C=C1)C=CC(=O)O
Formula: C9H8O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 18
62.9294,18
63.66417,10
83.15021,9
103.04648,11
103.05436,210
107.9873,39
121.02865,26
121.96628,44
123.96415,16
123.98192,21
124.96744,12
125.99769,1000
131.04942,669
132.05307,46
135.993,16
148.03993,12
149.01152,46
149.02493,85

Name: 4-ACETAMIDOPHENOL
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
SMILES: CC(=O)NC1=CC=C(C=C1)O
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
92.04957,5
110.06027,759
111.04437,10
111.06361,18
134.06065,17
152.07089,1000

Name: ALPHA-N-ACETYL-GLUTAMINE
Precursor_mz: 189.0869829
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(CCC(=O)N)C(=O)O
Formula: C7H12N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
60.04465,16
83.06039,16
84.04455,224
101.0711,14
102.05523,13
126.05526,7
129.06607,35
130.05009,1000
131.05388,15
143.08173,21
144.06538,12
147.07658,54
171.07681,12
172.06068,67
188.07887,7
189.08775,10

Name: NILINO-1-NAPHTHALENESULFONIC ACID
Precursor_mz: 300.0688903
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Formula: C16H13NO3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
207.01225,5
216.07974,9
217.08888,763
218.09657,1000
219.10107,56
220.11243,11
282.05844,157
299.06226,6
300.06909,259

Name: OSELTAMIVIR PHOSPHATE
Precursor_mz: 313.2121834
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
SMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Formula: C16H28N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
60.04474,7
87.05538,14
92.04926,9
93.03334,11
93.05737,8
94.06528,104
95.04951,8
109.07624,17
111.04418,15
112.03941,6
119.06044,9
120.0446,256
122.09663,22
123.08051,5
136.07596,99
137.07112,101
138.05516,51
139.03917,12
139.07568,19
140.07089,15
151.08626,10
161.07115,12
162.0551,45
166.08649,1000
167.07069,21
167.08983,13
179.08171,49
180.0657,26
183.11287,12
184.09718,6
207.11273,5
208.09711,343
209.1011,9
225.12363,155
226.10741,45
243.13461,25
296.18558,14
313.21222,10

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
63.98667,9
70.45808,11
70.98408,10
74.91523,10
79.66486,10
113.44014,11
135.97144,12
156.82074,16
175.05797,1000

Name: ARABITOL
Precursor_mz: 175.0576835
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N
SMILES: C(C(C(C(CO)O)O)O)O
Formula: C5H12O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
63.98667,9
70.45808,11
70.98408,10
74.91523,10
79.66486,10
113.44014,11
135.97144,12
156.82074,16
175.05797,1000

Name: 2,6-DIHYDROXYBENZOIC ACID
Precursor_mz: 155.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)C(=O)O)O
Formula: C7H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
84.08099,8
113.10725,6
137.02351,1000
137.10693,6
138.02686,26
154.12247,15
155.03407,258

Name: COTININE
Precursor_mz: 177.102239
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
SMILES: CN1C(CCC1=O)C2=CN=CC=C2
Formula: C10H12N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
80.04958,133
98.06014,56
146.06017,21
177.10237,1000

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
150.0311,10
165.05482,1000
166.05841,30
183.06544,20

Name: 2,6-DIMETHOXYBENZOIC ACID
Precursor_mz: 183.0651848
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Formula: C9H10O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
150.0311,10
165.05482,1000
166.05841,30
183.06544,20

Name: SALBUTAMOL
Precursor_mz: 240.1594195
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
57.07016,38
120.08072,5
121.06492,13
130.06519,8
133.05246,10
148.07585,1000
149.07941,31
166.08649,351
167.0898,8
204.13846,7
222.14909,312
223.15176,9
240.15959,71

Name: SALBUTAMOL
Precursor_mz: 240.1594195
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Formula: C13H21NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
57.07016,38
120.08072,5
121.06492,13
130.06519,8
133.05246,10
148.07585,1000
149.07941,31
166.08649,351
167.0898,8
204.13846,7
222.14909,312
223.15176,9
240.15959,71

Name: CHLOROQUINE
Precursor_mz: 320.1888015
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
Formula: C18H26ClN3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
69.07,22
74.09648,17
84.08089,10
86.0965,68
142.15916,358
164.02621,30
179.03722,39
191.03712,27
247.09979,1000
320.18896,535

Name: GLYCYL-GLYCINE
Precursor_mz: 133.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: C(C(=O)NCC(=O)O)N
Formula: C4H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
76.03946,1000
86.23649,12
87.05523,27
133.03986,11
133.06097,44

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
56.04994,9
121.06497,21
131.07332,18
135.08076,15
137.06,11
138.06781,19
147.06804,68
149.09607,9
153.09126,6
162.06909,24
162.09152,178
163.0757,29
163.0972,7
164.07054,12
177.091,16
179.09427,157
180.07874,5
194.11783,1000
195.10176,13
195.12161,20
212.12872,9

Name: METHOXAMINE
Precursor_mz: 212.1281194
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
SMILES: CC(C(C1=C(C=CC(=C1)OC)OC)O)N
Formula: C11H17NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
56.04994,9
121.06497,21
131.07332,18
135.08076,15
137.06,11
138.06781,19
147.06804,68
149.09607,9
153.09126,6
162.06909,24
162.09152,178
163.0757,29
163.0972,7
164.07054,12
177.091,16
179.09427,157
180.07874,5
194.11783,1000
195.10176,13
195.12161,20
212.12872,9

Name: RIBOSE 5-PHOSPHATE
Precursor_mz: 231.0264299
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
Formula: C5H11O8P
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
53.03886,37
57.07016,37
62.57616,8
67.57128,9
69.03359,9
72.08074,23
77.03941,11
95.04917,48
97.02856,1000
98.03194,17
105.04493,13
122.47507,8
140.98799,18
141.00064,360
158.02728,550
214.08971,364
215.09232,18
220.91814,13
230.14044,139
230.17639,14

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 33
50.00698,12
55.05447,71
69.07018,86
76.03945,185
83.08569,576
93.07001,13
95.0857,24
111.08065,371
111.08949,18
118.61375,11
123.08067,40
127.93188,14
129.09126,78
138.09178,39
139.07541,128
140.10703,83
150.09175,23
151.07584,33
156.10185,24
157.0863,735
158.08952,13
168.1022,755
169.10597,15
175.0968,1000
176.10046,19
186.11278,569
186.13171,28
196.09735,32
196.30853,13
214.1077,521
215.11057,13
218.6189,23
230.94289,12

Name: SUBERYL GLYCINE
Precursor_mz: 232.1179486
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HXATVKDSYDWTCX-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Formula: C10H17NO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
55.0545,54
69.06992,73
76.03943,184
83.08563,489
84.08863,13
87.08083,16
93.07018,15
94.01405,11
95.08517,14
111.08057,294
123.0806,31
129.09119,73
134.73352,11
138.09181,24
139.07526,103
140.10754,81
141.00085,24
150.09186,13
151.07591,32
156.10277,26
157.0862,681
158.02757,28
158.09007,19
168.10211,746
169.10519,13
175.09669,1000
176.10027,30
186.11272,675
187.11613,18
196.09767,53
204.12396,11
206.19345,13
214.10771,659
215.11023,26
223.1171,12

Name: PENCICLOVIR
Precursor_mz: 254.1247654
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N
Formula: C10H15N5O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
57.07019,22
67.05445,39
85.06493,39
103.0755,8
135.03026,5
152.05692,1000
153.05994,17
254.12503,499

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
56.04974,47
58.06536,8
72.08089,76
74.06013,113
98.09651,56
116.10709,88
133.06503,10
145.06491,87
162.0916,26
164.07065,17
173.05972,13
178.08633,39
180.10214,31
182.08099,6
190.0864,165
208.09697,52
225.12347,94
249.15952,10
250.14423,5
267.17044,1000

Name: ATENOLOL
Precursor_mz: 267.1703186
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Formula: C14H22N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 20
56.04974,47
58.06536,8
72.08089,76
74.06013,113
98.09651,56
116.10709,88
133.06503,10
145.06491,87
162.0916,26
164.07065,17
173.05972,13
178.08633,39
180.10214,31
182.08099,6
190.0864,165
208.09697,52
225.12347,94
249.15952,10
250.14423,5
267.17044,1000

Name: TROPICAMIDE
Precursor_mz: 285.1597539
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: BGDKAVGWHJFAGW-UHFFFAOYSA-N
SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
Formula: C17H20N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
58.06544,11
80.04961,18
92.04971,39
93.05747,23
107.06035,13
108.06824,5
121.06483,14
135.09187,87
136.09979,18
137.10753,31
163.08652,10
176.09451,12
182.09656,7
226.10986,10
239.15343,5
255.14952,251
256.15274,8
267.14935,38
285.16003,1000

Name: AMPICILLIN
Precursor_mz: 350.1169031
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Formula: C16H19N3O4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 34
70.06534,70
74.00603,10
79.05441,23
91.05435,11
96.04463,10
106.06535,1000
107.06869,17
114.00105,91
114.03735,38
114.05534,5
118.06529,31
119.04953,7
121.01109,9
137.07103,8
146.06062,20
147.02667,7
160.04303,203
162.03728,5
164.05313,74
165.06715,26
174.05527,196
175.05852,5
187.05428,5
188.06178,7
192.04814,229
193.06409,11
211.07162,26
215.04932,8
218.0273,15
259.09125,9
289.10101,6
305.09442,11
333.08997,12
350.11893,23

Name: METFORMIN
Precursor_mz: 130.1087214
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
SMILES: CN(C)C(=N)N=C(N)N
Formula: C4H11N5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
60.05586,1000
68.02454,7
71.06052,406
85.05099,245
88.08703,218
113.08226,113
130.1089,554

Name: TOLBUTAMIDE
Precursor_mz: 271.1110894
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Formula: C12H18N2O3S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
57.07019,89
65.03877,28
67.05432,18
74.09657,1000
75.09987,11
91.05441,41
95.04916,10
109.06502,85
119.06064,120
154.0325,11
155.01637,649
156.01962,13
172.04294,369
173.04578,6
270.08197,15
271.11154,142

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
55.05461,17
57.07018,217
67.05446,48
69.07008,1000
70.07355,12
83.08565,377
103.05373,6
120.08099,901
121.08453,13
125.13268,892
126.13609,14
131.04883,7
132.0356,5
137.43533,6
149.06001,18
153.12793,33
166.08653,757
167.08997,20
217.91136,10
217.93553,9
272.20117,34
300.19537,14
318.2063,80

Name: NATEGLINIDE
Precursor_mz: 318.2063697
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OELFLUMRDSZNSF-OFLPRAFFSA-N
SMILES: CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O
Formula: C19H27NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 23
55.05461,17
57.07018,217
67.05446,48
69.07008,1000
70.07355,12
83.08565,377
103.05373,6
120.08099,901
121.08453,13
125.13268,892
126.13609,14
131.04883,7
132.0356,5
137.43533,6
149.06001,18
153.12793,33
166.08653,757
167.08997,20
217.91136,10
217.93553,9
272.20117,34
300.19537,14
318.2063,80

Name: LORATADINE
Precursor_mz: 383.1520817
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
Formula: C22H23ClN2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 24
228.0578,5
229.06552,8
253.06573,6
258.12784,17
259.13568,85
266.07321,15
267.08115,111
268.0874,6
270.05664,5
279.0813,16
280.08908,18
281.09683,55
282.10431,42
283.06348,6
292.08847,10
294.1044,82
302.14081,11
311.13089,8
322.08728,12
337.11038,690
338.11368,11
339.16293,21
355.12036,12
383.15216,1000

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 40
55.01797,6
71.01295,6
95.04919,17
97.02837,10
113.02366,13
123.04424,53
141.05463,32
197.07611,18
211.07921,8
212.0869,24
218.22961,6
222.07086,12
223.07928,48
224.08719,1000
225.09082,51
236.08789,8
238.10284,64
239.1062,9
250.10313,10
253.12656,10
254.13435,23
264.11917,22
266.13416,912
267.13791,55
278.13449,11
279.13922,6
280.14963,103
281.15317,23
288.11911,6
290.13657,6
306.16592,15
334.12274,8
352.13498,15
368.13092,5
369.13727,10
370.14542,22
376.17133,21
394.18179,78
411.18344,28
412.19189,107

Name: FLUVASTATIN
Precursor_mz: 412.1918625
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FJLGEFLZQAZZCD-JUFISIKESA-N
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Formula: C24H26FNO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 40
55.01797,6
71.01295,6
95.04919,17
97.02837,10
113.02366,13
123.04424,53
141.05463,32
197.07611,18
211.07921,8
212.0869,24
218.22961,6
222.07086,12
223.07928,48
224.08719,1000
225.09082,51
236.08789,8
238.10284,64
239.1062,9
250.10313,10
253.12656,10
254.13435,23
264.11917,22
266.13416,912
267.13791,55
278.13449,11
279.13922,6
280.14963,103
281.15317,23
288.11911,6
290.13657,6
306.16592,15
334.12274,8
352.13498,15
368.13092,5
369.13727,10
370.14542,22
376.17133,21
394.18179,78
411.18344,28
412.19189,107

Name: 5,6-DIHYDRO THYMINE
Precursor_mz: 129.0658535
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
SMILES: CC1CNC(=O)NC1=O
Formula: C5H8N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
55.1416,24
56.0134,101
58.06543,323
69.0337,981
70.03707,32
72.88922,18
73.03645,14
73.03987,147
84.04456,848
85.04781,24
86.0602,1000
87.0631,18
95.96439,18
101.07076,45
112.03938,201
129.06609,905

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
57.04502,16
61.01127,6
78.03722,7
82.03998,9
95.0605,718
96.06405,8
99.06663,83
103.03256,27
117.04825,716
128.02774,18
155.06313,7
159.07011,1000
160.07359,9
172.09064,35
211.10141,48
253.12328,310

Name: CIMETIDINE
Precursor_mz: 253.1229915
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
Formula: C10H16N6S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
57.04502,16
61.01127,6
78.03722,7
82.03998,9
95.0605,718
96.06405,8
99.06663,83
103.03256,27
117.04825,716
128.02774,18
155.06313,7
159.07011,1000
160.07359,9
172.09064,35
211.10141,48
253.12328,310

Name: CHLORPROMAZINE
Precursor_mz: 319.1030233
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Formula: C17H19ClN2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
58.06543,394
86.09655,1000
87.0998,11
217.78642,10
239.07683,35
246.01414,62
274.04507,23
319.10336,572

Name: DEXAMETHASONE
Precursor_mz: 393.2071782
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
Formula: C22H29FO5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 147
67.05446,16
69.03355,25
69.07031,36
71.04948,25
81.07013,41
83.04932,37
83.08587,19
85.0648,17
91.05462,31
93.07005,76
94.57845,18
95.04933,42
95.0856,130
97.06483,55
105.06995,66
107.08557,292
109.06483,35
109.10147,84
111.08067,47
113.06013,21
115.07546,57
117.05499,17
117.07017,19
119.08559,173
121.06483,203
121.10114,126
123.08068,117
125.05945,92
125.09618,46
131.08571,110
133.06503,45
133.10126,67
135.08064,221
137.09657,96
141.07068,22
143.08574,45
145.06447,47
145.10138,75
147.08058,988
148.08388,31
149.09624,221
151.07538,26
153.09148,125
159.08069,239
159.11687,20
161.09625,229
163.07591,24
163.11171,22
165.09117,28
167.10713,51
169.06558,31
171.08054,454
171.09779,22
173.09613,328
177.09131,194
183.08101,44
185.09654,237
185.114,28
187.07549,125
187.11157,108
189.09193,28
193.10092,25
195.0825,19
195.1021,45
197.09645,143
199.07675,19
199.11133,75
203.10657,23
207.11823,27
209.09602,88
210.10341,26
211.11194,226
212.1199,27
213.0918,38
213.1277,144
215.10681,62
219.11703,63
221.09627,115
221.13228,24
222.10431,116
223.11192,263
224.11931,42
225.08977,22
225.12781,169
227.10649,29
227.14346,112
234.10541,20
235.11169,215
236.11891,26
237.12755,1000
238.13263,52
239.10602,41
239.14349,298
241.1234,114
247.112,30
248.11887,27
249.12747,124
251.10754,34
251.14336,86
253.12283,160
253.15826,55
255.13867,73
259.11417,21
259.14716,17
260.11945,25
261.12903,91
261.15909,24
262.13519,72
263.14282,206
264.14935,23
265.15863,57
267.13818,109
267.17429,55
272.12134,27
273.12576,25
273.16043,20
274.13629,37
275.14398,134
276.1507,50
277.12427,39
277.15839,338
278.16653,117
279.14026,38
279.17419,487
280.17767,18
281.15247,43
281.18787,34
286.13593,48
289.15924,129
291.17422,324
292.17902,22
295.13477,34
295.16998,80
297.18509,58
301.15912,209
304.14276,25
307.17004,187
308.17371,25
309.185,201
319.16937,395
325.1799,70
327.19675,34
337.1799,402
338.18231,23
355.19049,598
356.1954,30
373.20224,81

Name: IRBESARTAN
Precursor_mz: 429.2397355
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Formula: C25H28N6O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
84.08088,18
167.15466,13
180.08101,28
190.06416,7
192.08263,18
195.14946,176
196.07655,5
205.07654,5
206.08409,26
207.09189,1000
208.09541,12
235.09846,15
386.22318,36
401.2337,20
429.2399,188

Name: URIDINE 5'-DIPHOSPHOGLUCOSE
Precursor_mz: 567.0622966
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HSCJRCZFDFQWRP-LPTOLDDLSA-N
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Formula: C15H24N2O17P2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
69.0336,10
97.02852,1000
98.03175,15
113.03458,30
176.99512,20
178.95125,8
209.05566,9
216.93262,6
227.06648,26
274.97156,20
292.98315,10
307.03262,14
405.0094,30

Name: 1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: KASJZXHXXNEULX-UHFFFAOYSA-N
SMILES: C1CC2=C(C=CN2)C(=O)C1
Formula: C8H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 7
80.04961,143
94.06525,81
108.08092,78
118.05571,6
118.06533,108
118.07442,8
136.07596,1000

Name: CREATININE
Precursor_mz: 114.0661879
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
SMILES: CN1CC(=O)N=C1N
Formula: C4H7N3O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
72.04454,21
86.0714,101
104.08186,13
114.06638,1000

Name: PHENYLGLYCINE
Precursor_mz: 152.0706045
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZGUNAGUHMKGQNY-ZETCQYMHSA-N
SMILES: C1=CC=C(C=C1)C(C(=O)O)N
Formula: C8H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
116.04964,10
134.06027,442
135.04425,1000
136.04739,37
152.07079,82

Name: NICOTINURIC ACID
Precursor_mz: 181.0607681
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZBSGKPYXQINNGF-UHFFFAOYSA-N
SMILES: C1=CC(=CN=C1)C(=O)NCC(=O)O
Formula: C8H8N2O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 9
79.04311,8
106.02874,9
107.06049,5
108.0443,8
135.05553,1000
136.05919,23
137.0712,10
163.04982,7
181.06108,929

Name: KYNURENIC ACID
Precursor_mz: 190.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Formula: C10H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
144.04524,11
162.05511,973
163.05849,24
190.05002,1000

Name: SYRINGIC ACID
Precursor_mz: 199.0600994
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Formula: C9H10O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
55.05459,7
57.07008,7
69.06994,10
74.0966,20
83.08556,13
95.04942,12
97.10114,6
100.07603,13
123.04457,12
140.04707,55
155.07059,19
198.1857,1000

Name: 4-NITRO-PHENYLALANINE
Precursor_mz: 211.0713328
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]
Formula: C9H10N2O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
72.08086,40
96.081,9
97.07635,20
98.09672,22
100.11224,45
101.11552,6
111.09174,32
119.07301,24
139.12314,377
140.12692,56
151.06285,11
165.06607,1000
166.0697,32
167.15474,16
168.07692,12
178.05029,26
179.05307,7
210.19792,21
211.07132,36

Name: 3-NITRO-TYROSINE
Precursor_mz: 227.0662474
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBTSQILOGYXGMD-LURJTMIESA-N
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O
Formula: C9H10N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 14
90.03385,6
93.03342,7
117.04502,40
135.05576,12
136.03969,24
148.0396,22
163.05026,6
164.03465,25
168.02956,74
181.06107,1000
182.06439,27
210.03996,70
226.21713,25
227.06654,63

Name: ASP-PHE
Precursor_mz: 281.1131976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: YZQCXOFQZKCETR-UWVGGRQHSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N
Formula: C13H16N2O5
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 37
70.02895,46
88.03949,456
91.05437,57
103.05465,9
107.04922,11
120.08103,925
121.08423,24
130.0654,46
131.04961,52
147.09195,7
149.06012,47
157.06505,11
166.08659,1000
167.09027,26
172.07591,40
175.08696,305
176.07054,6
176.08998,8
182.06105,27
189.10194,19
190.0865,30
200.07104,375
201.07504,15
203.0816,5
217.09712,55
218.08133,32
221.09245,208
222.09645,8
228.06564,19
235.10809,354
236.11063,11
245.09244,42
246.07658,240
247.08105,8
263.10312,88
264.08463,6
281.11349,150

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-UHFFFAOYSA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 16
57.07026,96
59.45729,35
60.4539,34
60.72733,36
68.74304,40
70.06529,41
72.08096,41
74.09659,66
84.04459,1000
84.08109,163
86.09666,47
87.09215,82
105.81992,38
112.11192,42
129.10265,70
130.05043,159

Name: 5-HYDROXYINDOLE
Precursor_mz: 134.0600398
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=CN2)C=C1O
Formula: C8H7NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 6
72.08092,40
79.05432,30
105.03349,23
106.06532,144
107.06863,6
134.06024,1000

Name: N-BENZYLFORMAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CNC=O
Formula: C8H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
53.03883,10
54.03427,11
69.67216,5
80.04961,392
81.05286,9
95.03678,25
100.2799,5
108.04457,570
109.04792,22
123.03177,54
126.05515,23
136.03963,1000

Name: 3-HYDROXYANTHRANILIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
SMILES: C1=CC(=C(C(=C1)O)N)C(=O)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
80.04973,6
108.04459,18
136.03955,1000
137.04289,28
154.05032,16

Name: TRIMETHYLAMINE N-OXIDE
Precursor_mz: 76.07568991
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES: C[N+](C)(C)[O-]
Formula: C3H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
58.06541,1000
59.07321,923
60.07671,6
76.07581,436

Name: INDOLE
Precursor_mz: 118.0651252
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=CN2
Formula: C8H7N
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
53.03892,130
55.05456,200
58.06542,1000
59.06878,16
72.08089,195
73.07809,18
73.08422,223
77.03892,26
87.09681,11
95.04924,158
100.11226,344
101.11533,14
105.04488,70
117.1384,17
118.06535,492

Name: HYPOXANTHINE
Precursor_mz: 137.0457868
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES: C1=NC2=C(N1)C(=O)N=CN2
Formula: C5H4N4O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
94.04018,25
110.03506,35
119.03544,22
137.04605,1000

Name: INDOLE-2-CARBOXYLIC ACID
Precursor_mz: 179.0815015
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C=C(N2)C(=O)O
Formula: C9H7NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
161.07123,732
162.07487,24
179.08173,1000

Name: 1-METHYLXANTHINE
Precursor_mz: 167.0563515
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
Formula: C6H6N4O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
110.0351,194
128.04568,20
167.05663,1000

Name: 1-METHYLURIC ACID
Precursor_mz: 183.0512661
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QFDRTQONISXGJA-UHFFFAOYSA-N
SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
Formula: C6H6N4O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
70.04009,7
72.08096,14
98.03476,11
111.09171,12
113.10741,17
126.02999,91
139.12311,50
152.00938,17
155.05658,181
183.05153,1000

Name: XANTHURENIC ACID
Precursor_mz: 206.0447837
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES: C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Formula: C10H7NO4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
132.04468,8
178.05019,691
179.05371,20
206.04514,1000

Name: 5-METHOXY-3-INDOLEACETIC ACID
Precursor_mz: 206.0811692
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
Formula: C11H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 3
160.07591,1000
161.07938,42
206.08151,114

Name: ANDROSTERONE
Precursor_mz: 291.2318562
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Formula: C19H30O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 47
53.5899,12
70.39549,14
74.09659,88
74.72277,15
81.06461,13
81.07011,58
83.08562,20
91.0544,16
91.70391,13
93.07025,27
95.08566,19
105.0703,15
107.08588,44
107.79845,14
109.10088,21
121.10183,54
131.08601,29
133.10173,79
135.11716,184
138.44586,13
141.01617,14
145.10184,63
147.11697,85
151.11122,16
159.11662,74
161.13257,91
164.73535,15
173.13203,86
175.14977,16
185.13264,54
187.14899,28
199.14848,276
199.16812,24
201.16261,18
213.16428,56
215.17978,211
219.18623,22
235.08704,102
250.12378,15
255.21112,1000
256.21429,60
258.94687,17
263.08212,45
273.22165,610
274.22543,32
290.26086,18
291.11258,174

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
91.05441,1000
92.05776,27
118.0653,8
136.07597,218

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 29
65.03888,18
69.07028,6
72.08132,7
76.236,5
80.04963,881
81.05285,19
84.08099,7
90.0338,23
95.04922,62
97.06482,11
108.04459,696
109.02818,7
109.04813,25
110.09643,9
111.04404,11
111.0919,6
112.11318,6
119.03667,25
121.02863,898
122.0319,37
135.09964,5
135.70108,6
136.03955,156
136.11227,12
137.04765,8
139.03899,6
153.10204,19
153.13849,39
154.05013,1000

Name: 1-METHYLGUANIDINE
Precursor_mz: 74.07127324
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: CHJJGSNFBQVOTG-UHFFFAOYSA-N
SMILES: CN=C(N)N
Formula: C2H7N3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 2
57.04503,1000
74.07144,434

Name: 3-HYDROXYPHENYLACETIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
SMILES: C1=CC(=CC(=C1)O)CC(=O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 38
58.06531,9
67.05441,11
68.92566,6
70.06527,31
72.08086,15
72.63567,6
79.05458,10
82.06541,34
84.0809,25
94.06513,10
95.04887,7
96.08074,27
98.09669,13
102.87888,8
107.08573,16
108.08101,212
109.07629,17
109.1012,19
110.09662,137
111.08079,5
111.0917,34
112.07585,10
112.11232,13
122.09676,27
123.0919,18
123.10417,21
124.09976,83
124.11235,21
125.05997,420
125.10749,29
126.06402,12
136.11234,94
140.69984,6
150.1281,22
152.10709,32
152.14368,1000
153.04057,12
153.05481,237

Name: N-ACETYL-5-HYDROXYTRYPTAMINE
Precursor_mz: 219.1128037
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
Formula: C12H14N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
86.06002,7
132.08101,9
160.07596,1000
161.07933,39
177.10255,6
201.103,5
202.08658,48
219.11313,22

Name: BETA-PSEUDOURIDINE
Precursor_mz: 245.0768121
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PTJWIQPHWPFNBW-GBNDHIKLSA-N
SMILES: C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O
Formula: C9H12N2O6
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 44
55.01822,18
80.04948,11
82.0289,42
84.04462,10
85.02869,12
85.36613,8
92.04948,13
96.04444,15
98.88008,10
100.03933,56
108.04488,11
110.06001,12
112.03903,20
120.04452,87
125.03478,838
126.03848,15
130.0656,20
133.94084,8
138.05452,12
139.05058,67
147.05542,11
147.09236,11
148.03969,98
151.05061,70
153.0298,12
153.06622,42
155.04538,662
158.06056,29
163.05043,205
166.05034,75
167.04549,303
167.06107,18
176.07104,20
179.04535,385
181.06088,43
191.04541,784
192.04848,21
199.08798,11
200.09497,26
209.05598,1000
210.05927,30
217.09753,61
227.06671,13
234.03557,10

Name: S-CARBOXYMETHYL-CYSTEINE
Precursor_mz: 180.0325048
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
SMILES: C(C(C(=O)O)N)SCC(=O)O
Formula: C5H9NO4S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 30
54.53715,9
61.01091,141
73.02887,12
74.00613,51
86.09791,12
86.13622,11
86.99022,19
87.53675,9
88.02153,88
88.0391,17
89.00571,1000
89.05982,11
99.29829,8
102.98475,35
104.08073,10
105.00034,35
105.0079,10
107.0164,14
116.01658,162
117.00061,233
134.02733,386
135.01131,270
144.99501,13
162.02272,71
162.03564,14
163.0062,966
163.14809,54
179.06447,69
179.1433,34
180.03255,188

Name: 5-HYDROXYINDOLE-3-ACETIC ACID
Precursor_mz: 192.0655192
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
Formula: C10H9NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
146.06018,1000
147.06369,50
163.05902,8
191.05772,23
192.06567,95

Name: P-CRESOL GLUCURONIDE
Precursor_mz: 302.1234259
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Formula: C13H16O7
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
51.74107,26
52.41994,27
52.85152,32
52.8547,27
55.23054,26
67.83289,27
68.55656,29
71.01305,37
73.0286,90
85.02852,430
95.01286,39
97.02854,71
99.00816,32
103.03927,85
109.06503,427
113.02353,324
120.78561,30
121.0649,96
125.24696,33
131.03427,201
133.06485,146
137.95401,29
141.01843,1000
147.08107,35
158.04483,67
159.02895,484
173.05977,115
175.07622,106
176.05679,40
185.05992,92
194.06624,94
203.0717,44
213.05559,142
231.06519,92
249.07652,101

Name: SELENOMETHIONINE
Precursor_mz: 198.0027759
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
SMILES: C[Se]CCC(C(=O)O)N
Formula: C5H11NO2Se
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
55.05447,12
56.04972,86
57.07012,13
68.92263,5
69.06994,25
71.08548,6
74.06014,9
74.09641,14
81.06992,11
83.08556,26
84.04431,10
86.06004,7
93.93898,6
95.08572,11
96.08893,6
97.10114,21
100.0759,11
102.05506,42
107.08522,6
108.95518,40
134.97104,18
138.5276,6
151.99751,71
152.00989,8
154.66368,6
180.97632,147
197.17331,1000
198.00314,16

Name: METHYLMALONIC ACID
Precursor_mz: 119.0338847
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(=O)O)C(=O)O
Formula: C4H6O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 22
52.75965,23
53.03887,324
54.04211,34
57.74854,23
60.355,23
64.93587,22
66.5192,28
67.02925,68
73.08417,58
91.05429,59
91.23039,23
92.02438,138
95.04934,378
96.05312,46
105.04504,106
106.04855,24
115.19601,21
118.06532,823
118.08647,99
118.12273,63
119.02568,52
119.03545,1000

Name: INDOLE-3-ACETAMIDE
Precursor_mz: 175.0865889
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
Formula: C10H10N2O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
130.06523,1000
131.06876,39
158.06021,59
175.08678,34

Name: PTERIN
Precursor_mz: 164.0566858
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HNXQXTQTPAJEJL-UHFFFAOYSA-N
SMILES: C1=CN=C2C(=N1)C(=O)NC(=N2)N
Formula: C6H5N5O
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
55.05444,11
57.07019,30
89.0599,30
101.09624,5
119.03533,5
121.05112,26
137.04591,23
164.05688,1000

Name: 1-OLEOYL-RAC-GLYCEROL
Precursor_mz: 357.2999358
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-N
SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
Formula: C21H40O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 86
54.78772,10
55.05446,237
57.03367,146
57.07008,360
67.05436,348
67.05785,7
67.0585,13
69.06995,641
71.04928,52
71.08562,264
74.09602,17
75.0441,33
79.05435,105
81.06991,584
82.07335,14
83.04878,26
83.08555,693
84.0889,11
85.06522,61
85.07008,13
85.10114,157
91.05403,14
93.06991,185
95.08554,730
96.08884,19
97.06487,190
97.10126,550
98.10475,12
99.08052,39
101.0595,17
101.08491,11
103.15005,11
107.08552,229
109.09268,24
109.10123,452
110.10442,22
111.08033,114
111.10868,17
111.11683,200
113.09594,26
115.07526,24
121.1012,613
122.10399,22
123.11679,198
124.12023,19
125.09595,70
125.1326,52
129.09093,24
135.1169,535
136.1203,13
137.09441,12
137.13232,81
139.10023,14
139.11176,90
143.14287,27
149.1326,256
151.14813,89
153.1274,56
155.14148,14
157.15831,18
161.09531,13
163.14838,113
165.16388,87
167.14288,33
177.1637,76
179.17825,18
181.15891,33
185.15331,15
191.17946,60
195.17384,21
205.19499,25
209.1185,15
209.18916,18
213.18365,12
218.46471,19
247.24179,575
248.24493,27
265.25247,1000
266.2565,61
283.2641,52
293.10306,13
310.30963,18
339.28909,735
340.29221,65
356.34412,12
357.2995,414

Name: 2-PHENYLACETAMIDE
Precursor_mz: 136.0756899
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)CC(=O)N
Formula: C8H9NO
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 4
91.05428,1000
92.05756,30
135.06345,5
136.07579,215

Name: PYROGLUTAMIC ACID
Precursor_mz: 130.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: C1CC(=O)NC1C(=O)O
Formula: C5H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
50.01299,11
56.04963,16
57.07016,27
57.30965,10
59.06063,23
61.34501,10
64.78378,11
66.41628,10
71.0494,11
71.6867,10
73.52819,10
74.09666,17
84.04446,1000
84.0808,34
85.04778,18
112.11316,15
118.42086,13
129.10229,34
130.04988,158

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
65.03871,173
79.05429,6
81.06982,6
93.03351,610
93.06987,6
94.03621,9
95.04927,6
97.06496,7
101.38775,5
107.04899,12
107.08503,6
109.06463,15
110.03633,80
111.04408,1000
112.04755,24
121.0284,99
125.05975,984
126.06303,19
134.05989,15
152.07008,25
153.05463,524

Name: SALICYLHYDROXAMIC ACID
Precursor_mz: 154.0498691
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)C(=O)NO)O
Formula: C7H7NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
65.03869,22
80.04945,865
81.05288,20
90.03368,21
93.03332,10
95.04926,50
108.04436,677
109.04788,21
111.04403,8
119.03682,25
121.02837,932
122.03182,26
136.03928,140
138.03085,6
154.04982,1000

Name: 3-METHYLSALICYLIC ACID
Precursor_mz: 153.0546201
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
SMILES: CC1=C(C(=CC=C1)C(=O)O)O
Formula: C8H8O3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 21
65.03871,173
79.05429,6
81.06982,6
93.03351,610
93.06987,6
94.03621,9
95.04927,6
97.06496,7
101.38775,5
107.04899,12
107.08503,6
109.06463,15
110.03633,80
111.04408,1000
112.04755,24
121.0284,99
125.05975,984
126.06303,19
134.05989,15
152.07008,25
153.05463,524

Name: PIMELIC ACID
Precursor_mz: 183.0627769
Precursor_type: [M+Na]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: C(CCC(=O)O)CCC(=O)O
Formula: C7H12O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 31
50.09307,24
57.26264,24
72.71819,27
72.93739,26
81.06992,39
83.08569,32
83.92997,28
84.05604,33
100.11215,51
102.94825,149
105.51888,30
113.96369,70
114.94836,51
119.95095,36
123.05466,27
124.459,28
127.03909,37
132.95853,121
137.96457,43
150.0266,57
151.07271,1000
151.08653,55
154.05844,30
155.97469,449
160.024,24
177.95628,236
182.00952,31
182.05389,48
182.15384,159
182.19046,363
183.06271,317

Name: SUBERIC ACID
Precursor_mz: 175.0964849
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: C(CCCC(=O)O)CCC(=O)O
Formula: C8H14O4
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 42
50.11799,6
50.61794,6
55.01822,27
55.05446,139
57.07007,121
58.07351,12
61.02875,7
67.0544,11
68.25355,6
69.06995,173
71.04933,15
72.0444,41
79.0545,10
83.08553,1000
84.08894,19
85.06466,12
87.08044,31
90.05488,74
93.06998,18
95.08543,12
97.06497,13
99.04405,20
108.27029,6
111.08043,483
112.0835,9
121.06492,8
128.10699,198
128.13069,7
129.09116,102
129.10992,31
131.1274,6
132.08046,8
133.06445,6
139.07533,54
143.07112,13
156.10196,186
157.08624,140
157.10532,30
174.09155,21
174.12769,127
175.03676,14
175.09668,383

Name: IS_CARNITINE-TRIMETHYL-D9
Precursor_mz: 171.169276
Precursor_type: [M]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PHIQHXFUZVPYII-SAQLGWHKSA-N
SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
Formula: C7H16NO3+
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 5
69.13737,140
85.02845,26
103.03899,145
111.14789,38
171.16899,1000

Name: IS_2-FLUROPHENYLGLYCINE
Precursor_mz: 170.061176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: VCJRLZZBUWJOGG-UHFFFAOYSA-N
SMILES: C1=CC=C(C(=C1)NCC(=O)O)F
Formula: C8H8FNO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 10
97.04487,69
124.0558,393
124.10594,13
125.03979,555
125.11214,19
126.04294,11
133.02832,27
153.03471,1000
154.03813,23
170.06111,50

Name: IS_METHIONINE-METHYL-D3
Precursor_mz: 153.077176
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-N
SMILES: CSCCC(C(=O)O)N
Formula: C5H11NO2S
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 15
56.0497,612
64.02961,239
74.02363,30
74.06012,53
84.04449,21
85.02843,16
90.04512,61
102.05495,241
107.07168,1000
108.01888,8
108.05588,11
108.07535,7
136.05064,598
137.054,7
153.07718,133

Name: IS_LEUCINE-5,5,5-D3
Precursor_mz: 135.120776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: ROHFNLRQFUQHCH-LONBSJBQSA-N
SMILES: CC(C)CC(C(=O)O)N
Formula: C6H13NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
58.61434,7
64.28711,7
67.57025,7
72.48248,6
89.11528,1000
90.11859,17
134.11757,8
135.12093,25

Name: IS_TRYPTOPHAN-2,4,5,6,7-D5
Precursor_mz: 210.128576
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: QIVBCDIJIAJPQS-HLTLGYGQSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Formula: C11H12N2O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 28
55.83039,6
78.0794,6
84.19637,5
121.08376,8
122.09016,20
123.09625,10
134.09035,6
136.106,22
137.11203,20
147.09935,23
148.10593,70
149.07895,127
149.11182,31
150.08516,438
151.09137,188
163.11682,52
164.12297,49
173.07892,20
174.08456,18
175.08934,6
179.38406,6
190.08356,7
191.06923,11
191.08943,298
192.09564,1000
193.10185,439
194.10489,21
210.12869,35

Name: IS_4-CHLORO-PHENYLALANINE
Precursor_mz: 200.047276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Cl
Formula: C9H10ClNO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 12
118.06506,38
119.07307,205
120.07668,14
137.01562,18
141.01009,38
154.04187,1000
155.04555,23
165.01028,39
183.02095,36
199.18822,9
199.98938,191
200.04724,57

Name: IS_4-BROMO-PHENYLALANINE
Precursor_mz: 243.996776
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: PEMUHKUIQHFMTH-QMMMGPOBSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)Br
Formula: C9H10BrNO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 8
119.07306,135
180.96506,24
184.95988,40
197.99144,1000
198.99474,28
208.95978,36
226.97055,36
243.99696,91

Name: IS_INDOLE-2,4,5,6,7-D5-3-ACETIC ACID
Precursor_mz: 181.101976
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: SEOVTRFCIGRIMH-SNOLXCFTSA-N
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
Formula: C10H9NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
81.07,5
112.96664,11
121.10154,7
132.07764,14
133.08397,615
134.09018,1000
135.09628,266
136.10179,23
179.0891,6
180.09505,29
180.17482,8
181.0648,75
181.10193,307

Name: IS_PROGESTERONE-D9
Precursor_mz: 324.288376
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RJKFOVLPORLFTN-PQIPVKAESA-N
SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Formula: C21H30O2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 68
85.09495,6
86.06796,40
88.08373,14
89.08997,30
97.0982,8
98.10452,8
99.0774,104
100.08364,902
101.08703,32
112.0837,80
113.08994,473
114.09381,22
122.10441,6
123.1113,5
125.12647,10
127.10581,18
128.11188,42
134.10657,5
139.14166,6
141.12129,9
146.10703,5
151.14252,10
152.14792,5
154.12811,6
162.1349,8
163.14265,12
164.1487,6
168.14291,10
175.14336,10
176.15021,11
177.15788,15
178.16515,7
182.15866,15
190.16428,5
191.1725,5
193.15224,6
194.15973,8
194.19337,5
207.20132,11
216.18184,5
218.1947,7
219.20067,7
220.21101,10
221.18094,8
221.21573,9
234.18819,6
235.19653,6
239.22786,14
243.20375,12
244.20927,14
245.21646,9
258.22592,9
259.23135,6
260.24173,6
261.24823,17
262.22351,7
262.255,17
263.22745,6
279.25705,8
280.2634,17
286.2547,11
287.26144,19
288.26764,19
304.26443,8
305.27142,50
306.27759,102
323.28201,292
324.28793,1000

Name: IS_PHENYLALANINE-2,3,4,5,6-D5
Precursor_mz: 171.117676
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-N
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Formula: C9H11NO2
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 13
106.07327,8
107.07937,12
112.08051,11
123.09969,10
124.10595,227
125.1122,1000
126.11565,36
134.06807,9
135.07433,28
136.08073,11
153.08543,5
154.09013,12
171.11755,59

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 19
64.84825,63
66.41745,75
72.71096,65
88.02159,328
88.41851,60
89.82394,66
122.06802,103
125.0207,203
127.06902,405
139.09518,75
139.60458,71
140.10083,1000
141.10352,106
150.06265,117
157.10001,66
163.33426,76
168.07524,82
169.07947,500
185.11469,150

Name: IS_4-HYDROXYPHENYL-D4-ALANINE
Precursor_mz: 186.106276
Precursor_type: [M+H]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: OUYCCCASQSFEME-FCDGGRDXSA-N
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Formula: C9H11NO3
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 27
50.07006,54
51.28135,57
51.44779,55
52.60271,58
57.15575,51
60.80479,56
71.89716,71
72.43278,67
77.28894,57
88.02116,293
101.29507,60
103.92881,55
104.0767,64
113.66743,54
118.82073,57
122.06799,80
125.02104,300
127.06928,342
139.09492,62
140.10074,1000
150.06367,95
153.26553,61
162.81432,59
168.07466,81
169.0797,487
178.37851,63
185.11418,52

Name: TURANOSE
Precursor_mz: 360.1500345
Precursor_type: [M+NH4]+
Spectrum_type: MS2
Instrument_type: LC-ESI-QFT
Instrument: Thermo Q Exactive HF
InChIKey: RULSWEULPANCDV-PIXUTMIVSA-N
SMILES: C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Formula: C12H22O11
Ion_mode: positive
Collision_energy: HCD (NCE 20-30-40%)
Comments: Sonnenburg Lab MS2 Library HILIC positive method
Num Peaks: 35
55.01811,41
55.29488,7
57.03375,35
61.02862,21
69.03363,109
71.0493,10
73.02854,33
75.369,6
81.03372,10
85.0285,1000
86.03177,8
87.04469,9
91.03914,16
96.77786,6
97.02853,293
99.04401,59
101.02355,19
109.02866,28
115.0388,32
127.03906,866
128.04265,15
133.04912,8
145.04968,886
146.05334,16
163.06029,179
178.74535,7
180.0864,14
217.86971,7
218.53601,20
250.55434,7
253.0705,10
259.08191,14
280.79556,9
289.09344,15
325.11319,9