188.0023
|
0.63
|
188.0023 [M-H]- 10ev: 188.0025 [M-H]- (100), 79.9574 [SO3]- (74), 108.0456 [M-H-SO3]- (59), 80.9657 (3)
|
2-Aminophenol sulfate
|
C6H7NO4S
|
189.0103
|
Cluster 2
|
[15]
|
258.9908
|
0.65
|
258.9908 [M-H]- 20ev: 179.0351 [M-SO3]- (100), 135.0451 [M-SO3-COO]- (95), 96.9609 [HSO4]- (5), 135.0941 (2)
|
Caffeic acid sulfate
|
C9H8O7S
|
260.00
|
Cluster 3
|
[16]
|
261.0061
|
0.65
|
261.0061 [M-H]-
|
Unknown M- [261.0061] rt 0.65
|
|
262.0141
|
Cluster 2
|
N.I.
|
273.0074
|
0.65
|
273.0075 [M-H]- 10ev: 193.0508 [M-H-SO3]- (100), 273.0076 [M-H]- (33), 178.0266 [M-H-SO3-CH3]- (7), 149.0604 [M-H-SO3-COO]- (6), 96.9598 [HSO4]- (5), 193.1079 (5), 134.0365 (5), 229.0171 (3), 79.9571 [SO3]- (1)
|
Ferulic acid sulfate (3- or 4-sulfate) - FA sulfate
|
C10H10O7S
|
274.0154
|
Cluster 1
|
[16]
|
245.012
|
0.66
|
245.0144 [M-H]- 10ev: 245.0119 [M-H]- (100), 165.0547 [M-H-SO3]- (34), 121.065 [M-H-SO3-COO]- (10), 245.0757 (4), 79.957 [SO3]- (2)
|
3-or 4-Hydroxyphenylpropionic acid sulfate - HPPA-sulfate
|
C9H10O6S
|
246.02
|
Cluster 2
|
MID 4152
|
275.023
|
0.67
|
275.0237 [M-H]- 20ev: 195.0664 [M-H-SO3]- (100), 59.0138 (54), 79.9582 [SO3]- (31), 136.0526 (25), 275.024 [M-H]- (14), 151.0755 [M-H-SO3-COO]- (7)
|
Dihydroferulic acid sulfate
|
C10H12O7S
|
276.031
|
Cluster 2
|
[16]
|
206.0811
|
0.73
|
206.0838 [M-H]- 10ev: 74.0251 [Glycine-H]- (100), 206.0817 [M-H]- (36), 162.0925 [M-H-COO]- (9), 131.0502 [M-glycine]- (3), 126.0264 (3)
|
Unknown glycine conjugate M- [206.0838] rt 0.73
|
C11H13NO3
|
207.0891
|
Cluster 2
|
N.I.
|
273.0075
|
0.79
|
273.0075 [M-H]-10ev: 193.0508 [M-H-SO3] (100), 273.0075 [M-H]- (42), 96.9608 [HSO4]- (9), 149.0603 [M-H-SO3-COO] (9), 178.0272 (8)
|
Ferulic acid sulfate (3- or 4-sulfate) - FA sulfate
|
C10H10O7S
|
274.0155
|
Cluster 1
|
[16]
|
204.0668
|
0.80
|
204.0667 [M-H]- 10ev: 160.0768 [M-H-COO]- (100), 130.0663 [M-H-C2H4NO2]- (37), 204.0667 [M-H]- (29), 103.0552 [M-C3H3NO3]- (27), 117.0707 (8), 132.0822 (6), 82.0288 (4)
|
Cinnamoylglycine
|
C11H11NO3
|
205.0748
|
Cluster 2
|
MID 34534
|
245.0118
|
0.80
|
245.0144 [M-H]- 10ev: 245.0119 [M-H]- (100), 165.0547 [M-SO3]- (30), 121.065 [M-H-SO3-COO]- (11), 74.0241 (8), 79.957 [SO3]- (2), 201.1035 [M-H-COO]- (2)
|
3-or 4-Hydroxyphenylpropionic acid sulfate - HPPA-sulfate
|
C9H10O6S
|
246.0198
|
Cluster 2
|
MID 4152
|
275.0232
|
0.83
|
275.024 [M-H]- 10ev: 275.024 [M-H]- (100), 195.066 [M-H-SO3]- (41), 193.051 (12), 79.9582 [SO3]- (8), 59.0138 (2), 136.054 (2), 80.9653 (2), 151.076 [M-H-SO3-COO]- (1), 149.061 (1), 123.045 (1)
|
Dihydroferulic acid sulfate
|
C10H12O7S
|
276.0312
|
Cluster 2
|
[16]
|
232.9763
|
0.93
|
232.976 [M-H]- 20ev: 153.0193 [M-H-SO3]- (100), 109.0294 (90.24), 135.0446 (14.23), 96.9596 [HSO4]- (5.32), 123.0434 (2.33), 61.9895 (2.23), 232.975 [M-H]- (2.12)
|
2,6-Dihydroxybenzoic acid sulfate - 2,6-DHBA sulfate
|
C7H6O7S
|
233.9843
|
Cluster 1
|
[17]
|
246.9918
|
0.99
|
246.9918 [M-H]- 10ev: 167.0354 [M-H-SO3]- (100), 152.0118 (88), 123.0118 (41), 108.0218 (25), 96.906 [HSO4]- (9), 152.0639 (6), 79.9581 [SO3]- (4)
|
Vanillic acid sulfate
|
C8H8O7S
|
247.9998
|
Cluster 1
|
Manual
|
178.0507
|
1.05
|
178.0521 [M-H]- 10ev: 134.0612 [M-H-COO]- (100), 178.0511 [M-H]- (85.7), 77.0401 [M-H-C3H3NO3]- (41.4), 56.0147 (6.0)
|
Hippuric acid
|
C9H9NO3
|
179.0587
|
Cluster 2
|
MID 1301
|
277.0379
|
1.07
|
277.0379 [M-H]- 20ev: 197.0811 [M-H-SO3]- (100), 182.0574 [M-H-SO3-CH3]- (59), 79.9577 [SO3]- (29), 197.0453 (20), 125.0608 [C7H9O2] (20), 277.0371 [M-H]- (18), 122.036 (16),
|
Unknown sulfonated metabolite M- [277.0379] rt 1.071
|
278.0459
|
Cluster 2
|
N.I.
|
261.0075
|
1.17
|
261.0081 [M-H]- 20ev: 137.061 (100), 181.0504 [M-SO3]- (14), 261.0072 [M-H]- (13), 95.0504 (8), 79.9568 [SO3]- (3)
|
3,4- or 3,5-Dihydroxyphenylpropionic acid sulfate - DHPPA-sulfate
|
C9H10O7S
|
262.0155
|
Cluster 2
|
Unconjugated std.
|
305.0331
|
1.18
|
305.0343 [M-H]- 20ev: 225.0783 [M-H-SO3]- (100), 59.0147 (90), 79.9572 [SO3]- (48), 166.0626 (36), 80.9651 (13), 149.0605 (12), 165.0567 (12), 153.0552 (8), 305.0386 [M-H]- (8)
|
Unknown sulfated metabolite M- [305.0331]- rt 1.18
|
C11H14O8S
|
306.0411
|
Cluster 2
|
N.I.
|
258.9917
|
1.22
|
258.9926 [M-H]- 20ev: 179.0352 [M-H-SO3]- (100), 135.045 [M-SO3-COO]- (9), 91.0553 [C7H7]- (5), 258.9926 [M-H]- (4), 93.0357 [C6H5O]- (3)
|
3- or 4-Caffeic acid sulfate
|
C9H8O7S
|
259.9997
|
Cluster 2
|
[16]
|
252.0874
|
1.23
|
252.0896 [M-H]-10ev: 74.0255 [C2H4NO2]- (100), 252.0889 [M-H]- (74), 193.0769 [C10H9O4]- (10), 177.0554 [M-H-glycine]- (8)
|
Dihydroferuloylglycine
|
C12H15NO5
|
253.0954
|
Cluster 1
|
Manual
|
250.0711
|
1.32
|
250.0711 [M-H]- 10ev: 100.0035 (100), 149.0608 (91), 250.072 [M-H]- (80), 206.0828 [M-H-COO]- (68), 134.0377 (68), 163.0637 (29), 191.9576 (22), 175.0545 (20), 177.0545 (19)
|
Feruloylglycine
|
C12H13NO5
|
251.0791
|
Cluster 1
|
[16]
|
320.0436
|
1.42
|
320.0436 [M-H]- 20ev: 230.0134 [M-H-C3H6O3]- (100), 150.0557 [M-H-C3H6O3-SO3]- (29), 320.0453 [M-H]- (14), 79.9575 [SO3]- (11), 108.0444 [C6H6NO]- (9), 148.0406 (9), 80.9662 (6)
|
Sulfonated Hydroxyphenylacetamide + C3H6O3
|
C11H15NO8S
|
321.0516
|
Cluster 3
|
HPAA std.
|
224.0554
|
1.50
|
224.0566 [M-H]- 10ev: 100.0042 [C3H2NO3]- (100), 224.0566 [M-H]- (38), 123.0449 [C7H7O2]- (31), 74.0230 (12), 180.0646 [M-H-COO]- (9), 165.0402 [M-H-COO-CH3]- (7)
|
Vanilloylglycine
|
C10H11NO5
|
225.0634
|
Cluster 1
|
[18]
|
258.9908
|
1.84
|
258.9938 [M-H]- 10ev: 215.0026 [M-H-COO]- (100), 135.045 [M-H-COO-SO3]- (22), 240.9815 [M-H-H2O]- (7), 161.0245 (6), 258.9934 [M-H]- (0.4)
|
Unknown M- [258.9938] rt 1.84
|
C9H8O7S
|
259.9988
|
Cluster 2
|
N.I.
|
305.033
|
1.86
|
305.0354 [M-H]- 20ev: 123.0452 (100), 101.0244 (83), 163.0763 (62), 305.0354 [M-H]- (61), 207.0688 (8) [M-H2O-sulfate], 79.9573 [SO3]- (7), 96.9606 [HSO4]- (6), 287.0189 [M-H2O]- (2)
|
Genipin sulfate
|
C11H14O8S
|
306.041
|
Cluster 2
|
[19]
|
161.0449
|
2.02
|
161.0450 [M-H]- 10ev: 57.0348 [C3H5O]- (100), 99.0453 [C5H7O2]- (80), 101.0241 [M-H-C2H4O2]- (40), 161.045 [M-H]- (29), 59.0144 (11)
|
3-hydroxy-3-methyl-glutaricacid - HMGA
|
C6H10O5
|
162.0529
|
Cluster 2
|
MID 3793
|
186.0765
|
2.63
|
186.0765 [M-H]- 10ev: 114.0927 [M-H-C2CO3]- (100), 142.0866 [M-H-COO]- (54), 186.0779 [M-H]- (52), 58.03 [C2H4NO]- (39), 100.0757(37), 68.0508 [C4H6N]- (18)
|
Unknown N-containing metabolite M
-
[186.0765] rt 2.63
|
C8H13NO4
|
187.0845
|
Cluster 3
|
N.I.
|
229.1184
|
2.64
|
229.1184 [M-H]- 10ev: 229.1179 [M-H]- (100), 187.1077 [M-H-C2H2O]- (86), 58.0301 [C2H4NO] (13), 145.0978 [C6H13N2O2]- (12), 143.1194(12)
|
Unknown N-containing metabolite M
-
[229.118] rt 2.64
|
C10H18N2O4
|
230.1264
|
Cluster 3
|
N.I.
|
232.9762
|
2.67
|
232.9779 [M-H]- 20ev: 153.0195 [M-H-SO3]- (100), 109.0297 [M-H-SO3-COO]- (29), 65.0405 (21), 67.0198 (12), 232.9776 [M-H]- (4)
|
3,5-dihydroxybenzoic acid sulfate - 3,5-DHBA sulfate
|
C7H6O7S
|
233.9842
|
Cluster 3
|
Unconjugated std./[17]
|
392.1382
|
2.70
|
392.1382 [M-H]- 20ev: 124.0071 (100), 348.1493 [M-H-COO]- (54), 146.8045 (6), 79.9583 [SO3]- (3), 149.9861 (3)
|
Unknown metabolite M- [392.1382] rt 2.70
|
C16H27NO8S?
|
393.1462
|
Cluster 3
|
N.I.
|
270.9754
|
2.81
|
270.9754 [M-H]- 20ev: 96.9602 [HSO4]- (100), 97.0011 (2), 79.9562 [SO3]- (2), 112.987 (1), 270.9775 (1)
|
Unknown sulfate containing metabolite M- [270.9754] rt 2.8
|
C6H8O10S?
|
271.9834
|
Cluster 2
|
N.I.
|
202.0709
|
2.85
|
202.0709 [M-H]- 10ev: 202.0721 (M-H]- (100), 88.0405 [C3H6NO2] (80), 158.0818 [M-H-COO]- (56), 86.0615 (54), 87.0451 [C4H8NO] (43), 114.0194 (26), 184.0607 [M-H-H2O]- (24), 140.0706 [C7H10NO2]- (14), 70.6966 (7), 132.0306 (6)
|
Unknown N-containing metabolite M- [202.0709] rt 2.85
|
C8H13NO5
|
203.0789
|
Cluster 3
|
N.I.
|
246.9906
|
2.85
|
246.9931 [M-H]- 10ev: 167.0356 [M-SO3]- (100), 246.9931 [M-H]- (44), 123.0458 [M-SO3-COO]- (13), 96.9607 [HSO4]- (8), 152.0123 [M-SO3-COO-CH3]- (8), 203.0024 (7), 167.0923 (6), 79.9581 [SO3]- (3)
|
3,5-Dihydroxyphenyl acetic acid sulfate - 3,5-DOPAC sulfate
|
C8H8O7S
|
248.00
|
Cluster 3
|
Unconjugated std.
|
347.1341
|
2.86
|
347.1370 [M-H]-
|
Unknown glucuronidated metabolite M- [347.1370-glucuronide -- > 171.1031]
|
C15H24O9
|
348.1421
|
Cluster 3
|
N.I.
|
215.1028
|
2.91
|
215.1028 [M-H]- 20ev: 173.0925 [M-H-C2H2O]- (100), 58.03 [C2H4NO]- (51), 44.0145 (42), 143.1179 (24), 129.1032 (11), 126.0921 (6), 172.1036 (3)
|
Unknown N-containign metabolite M
-
[215.103] rt 2.91
|
C9H16N2O4
|
216.1108
|
Cluster 3
|
N.I.
|
174.0763
|
2.95
|
174.0763 [M-H]- 10ev: 74.025 [glycine]- (100), 174.0766 [M-H]- (42), 100.0758 [M-H-C2H2O3]- (12), 128.0703 (11), 112.0374 (10), 130.085 (9), 132.067 (5), 59.0132 (4)
|
Unknown N-containign metabolite M- [174.0763]
|
C7H13NO4
|
175.0843
|
Cluster 3
|
N.I.
|
334.1322
|
2.99
|
334.1322 [M-H]-
|
Unknown metabolite M- [334.132] rt 2.99
|
C14H25NO6S?
|
335.1402
|
Cluster 3
|
N.I.
|
139.9835
|
2.99
|
139.9859 [M-H]- 10ev: 95.9344 [M-H-COO]- (100), 139.9842 [M-H]- (94), 76.0225 [C2H6NS]- (5), 96.9419 (3), 95.9763 (2), 140.0336 (2)
|
Unknown sulfate containing metabolite M- [139.9859] rt 2.99
|
?
|
140.9915
|
Cluster 3
|
N.I.
|
216.0868
|
3.01
|
216.0868 [M-H]- 10ev: 128.0342 (100), 172.0965 [M-H-COO]- (90), 216.0872 [M-H]- (87), 198.0769 [M-H-H2O]- (31), 102.0566 (28), 128.1066 (26), 87.0459 (21), 86.0603 (20), 98.06 (12), 154.0854 (12)
|
Unknown N-containing metabolite M- [216.0868] rt 3.01
|
C9H15NO5
|
217.0948
|
Cluster 3
|
N.I.
|
347.1343
|
3.04
|
347.1370 [M-H]- 10ev: 113.0247 [fragment of glucuronide] (100), 171.1031 [M-glucuronide]- (85), 347.1361 [M-H]- (30), 85.0294 [fragment of glucuronide] (25), 175.0247 (23), 59.0146 (20), 95.0132 (13)
|
Unknown glucuronidated metabolite [m/z 171.1023 + glucuronide]
|
C15H24O9
|
348.1423
|
Cluster 3
|
N.I.
|
166.0169
|
3.13
|
166.0169 [M-H]- 20ev: 79.9578 [SO3]- (100), 166.0167 [M-H]- (28), 106.9804 (25), 100.0411 (13), 80.9651 (9), 58.0295 (5)
|
Unknown M- [166.017] rt 3.13
|
C4H9NO4S
|
167.0249
|
Cluster 3
|
N.I.
|
149.0446
|
3.14
|
149.0466 [M-H]-
|
Tentative sugar either arabinose, xylose, or ribose
|
C5H10O5
|
150.0526
|
Cluster 3
|
N.I.
|
144.0768
|
3.94
|
144.0790 [M-H]- 10ev: 102.0564 [M-H-CH2N2]- (100), 83.0619 (12), 84.0453 [M-H-COO-NH3]- (7), 58.0415 [C3H6O]- (6), 144.0778 [M-H]- (5), 102.099 (2)
|
4-Guanidinobutanoic acid
|
C5H11N3O2
|
145.0848
|
Cluster 2
|
MID 4155
|
202.0709
|
4.10
|
202.0733 [M-H]- 10ev: 140.0716 (100), 158.0824 [M-H-COO]- (99), 202.0724 [M-H]- (93), 58.0297 [C2H4NO]- (50), 100.0401 [C4H6NO2]- (49), 116.069 (33), 69.0364 (31), 98.0612 (31), 110.0603 (28), 75.7348 (24), 345.1717 (12), 176.0227 (12)
|
Unknown N-containing metabolite M- [202.071] rt 4.10
|
C8H13NO5
|
203.0789
|
Cluster 2
|
N.I.
|
159.0291
|
4.33
|
159.0291 [M-H]-
|
Unknown M- [159.0291] rt 4.33
|
C6H8O5
|
160.0371
|
Cluster 2
|
N.I.
|
175.0238
|
4.66
|
175.0238 [M-H]- 10ev: 157.0134 [M-H-H2O]- (100), 87.0453 [C4H7O2]- (28), 175.0249 [M-H]- (20), 132.0666 [M-H-CH3CO]- (16), 69.0346 (15)
|
Unknown tentative dicarboxylic acid
|
C6H8O6
|
176.0318
|
Cluster 2
|
N.I.
|
145.0139
|
4.67
|
145.0139 [M-H]- 10ev: 101.0246 [M-H-COO]- (100), 57.0348 [C3H5O]- (25), 145.0135 [M-H]- (16), 73.0296 [C3H5O2]- (5)
|
2-Oxoglutaric acid
|
C5H6O5
|
146.0219
|
Cluster 2
|
MID 119
|
133.014
|
4.70
|
133.014 [M-H]- 10ev: 115.0036 [M-H-H2O]- (100), 71.014 [C3H3O2]- (60), 133.014 [M-H]- (38), 72.993 [C2HO3]- (16), 89.0246 [M-H-COO]- (9), 87.0077 (2), 44.9976 (2)
|
Malic acid
|
C4H6O5
|
134.022
|
Cluster 3
|
MID 118
|
145.0135
|
5.05
|
145.0135 [M-H]- 10ev: 101.024 [M-H-COO]- (100), 57.0352 [C3H5O]- (97), 145.0116 [M-H]- (26), 82.028 (6), 127.0225 [M-H-H2O]- (6)
|
3-Oxoglutaric acid
|
C5H6O5
|
146.0215
|
Cluster 3
|
Manual
|
147.029
|
5.19
|
147.029 [M-H]-
|
Undientified M
-
[147.029]
|
C5H8O5
|
148.037
|
Cluster 2
|
|
357.0826 |
5.59 |
357.0855 [M-H]- 10ev: 357.0843 [M-H]- (100), 113.0237 [fragment of glucuronide]- (58), 181.0518 [M-H-glucuronide]- (13), 137.0596 [M-H-glucuronide-COO]- (10), 175.0238 (10), 59.0138 (10), 85.0287 [fragment of glucuronide]- (6) |
Glucuronidated 3,4- or 3,5-Dihydroxyphenylpropionic acid, DHPPA-glucuronide |
C15H18O10 |
358.0906 |
Cluster 2 |
[15] |