Skip to main content
. 2023 Jan 23;61(1):213–227. doi: 10.1080/13880209.2023.2165114

Table 2.

Mass spectrometry data and elemental composition of compounds GLEXG by UPLC-Q/TOF-MS analysis.

No. Compounds Formula Library score Retention time (min) Precursor mass (m/z) Area Height
  Positive ion mode
1 γ-Glutamate-cysteine C8H14N2O5S 89.9 0.84 3.99E + 05 1.07E + 05 248.962
2 Histidine C6H9N3O2 97.6 0.88 8.29E + 04 3.19E + 04 154.064
3 L-Arginine C7H16N4O2 99.7 0.88 3.27E + 05 1.19E + 05 173.106
4 Aspartic acid C4H7NO4 98.3 0.9 1.61E + 05 5.31E + 04 132.032
5 D-(+)-Mannose C6H12O6 68.4 0.96 8.11E + 06 1.32E + 06 215.035
6 Gluconic acid C6H12O7 48.9 0.97 2.40E + 06 4.96E + 05 195.053
7 Saccharate C6H10O8 99.5 0.98 1.09E + 06 2.04E + 05 209.032
8 D-Tagatose C6H12O6 72.8 1 1.30E + 06 2.27E + 05 179.057
9 Isomaltose C12H22O11 84.9 1.04 3.89E + 06 8.97E + 05 377.087
10 Quinic acid C7H12O6 98.2 1.1 1.25E + 06 3.74E + 05 191.058
11 Malate C4H6O5 99.7 1.27 1.45E + 06 4.27E + 05 133.015
12 N-Acetylglutamate C7H11NO5 97.3 1.51 1.48E + 05 2.02E + 04 188.058
13 Lactate C3H6O3 98.9 1.59 3.54E + 05 2.91E + 04 89.025
14 Oxoproline C5H7NO3 93.5 2.37 1.14E + 06 1.26E + 05 128.037
15 Methylmalonate C4H6O4 99.5 2.7 2.55E + 05 2.26E + 04 117.02
16 cis-Aconitic acid C6H6O 96.4 2.9 1.81E + 05 1.24E + 04 173.01
17 N-Acetylalanin C5H9NO3 98.2 3.03 8.61E + 04 9.59E + 03 130.088
18 Xanthine C5H4N4O2 99.2 3.06 1.13E + 05 1.21E + 04 151.027
19 Tyrosine C9H11NO3 96.9 3.13 3.56E + 05 3.40E + 04 180.068
20 (S)-2-Hydroxybutanoic acid C4H8O3 100 3.4 5.66E + 04 5.23E + 03 103.041
21 Uridine C9H12N2O6 89.1 3.42 2.63E + 05 2.28E + 04 243.064
22 Perfluorooctane sulfonate (PFOS) C8HF17O3S 68.8 3.99 7.53E + 04 6.18E + 03 499.132
23 Adenosine 2′,3′-cyclic phosphate C10H12N5O6P 98.6 4.18 3.74E + 05 3.02E + 04 328.047
24 Guanosine monophosphate C10H14N5O8P 99 4.23 1.13E + 05 7.30E + 03 362.052
25 L-Tryptophanamide C11H13N3O 94 4.44 1.62E + 05 7.33E + 03 202.11
26 Neohesperidin C28H34O15 35.5 5.04 2.18E + 04 6.06E + 03 609.077
27 Acadesine C9H14N4O5 45 5.05 5.69E + 04 1.19E + 04 337.079
28 Citric acid C6H8O7 99.2 5.12 4.38E + 05 4.82E + 04 191.021
29 Inosine C10H12N4O5 100 5.15 9.97E + 04 3.21E + 04 267.074
30 3,4,5-Trimethoxybenzoic acid C10H11O5 63.8 5.2 3.29E + 05 6.00E + 04 211.074
31 Resibufogenin C24H32O4 53.3 5.27 1.51E + 05 2.36E + 04 429.162
32 Phenylalanine C9H11NO2 96.7 5.3 3.36E + 05 7.71E + 04 164.073
33 Secalonic acid D C32H30O14 74 5.34 1.04E + 05 2.04E + 04 637.298
34 Heteroclitin D C27H30O8 42.5 5.35 1.63E + 05 2.29E + 04 481.207
35 Typhaneoside C34H42O20 84.6 5.39 2.32E + 05 6.00E + 04 769.352
36 Pedunculoside C36H58O10 60.7 5.42 1.62E + 05 3.10E + 04 695.207
37 Trehalose C12H22O11 60.3 5.43 9.80E + 04 2.45E + 04 341.085
38 Calceorioside B C23H26O11 85.6 5.46 2.23E + 05 4.90E + 04 477.126
39 D-Pantothenic acid C9H17NO5 97.3 5.48 6.57E + 04 1.84E + 04 218.104
40 Adipate C6H10O4 93.2 5.77 4.65E + 04 1.34E + 04 145.051
41 L-Tryptophan C11H12N2O2 97.6 5.83 4.28E + 05 1.20E + 05 203.084
42 2-Chloro-L-phenylalanine C9H10ClNO2 96.4 5.87 1.60E + 05 4.72E + 04 198.034
43 2-Hydroxyphenylacetate C8H8O3 96.3 5.96 1.03E + 05 3.00E + 04 181.052
44 Sibiricose A5 C22H30O14 78.5 6.11 1.03E + 05 1.87E + 04 517.157
45 Traumatic acid C12H20O4 83.7 6.13 8.91E + 04 2.36E + 04 227.105
46 2′-Deoxyguanosine-5′-diphosphate trisodium salt C10H12N5Na3O10P2 50 6.13 8.61E + 04 2.00E + 04 426.2
47 Asiatic acid C30H48O5 49.3 6.18 9.87E + 04 1.96E + 04 487.253
48 2-Isopropylmalic acid C7H12O5 100 6.25 6.87E + 05 1.72E + 05 175.063
49 Chlorogenic acid C16H18O9 100 6.27 1.56E + 05 4.14E + 04 353.089
50 3-Methyladipic acid C7H12O4 99 6.5 2.02E + 05 6.33E + 04 159.068
51 Raffinose C18H32O16 82.2 6.62 2.03E + 05 6.08E + 04 503.178
52 (S)-(-)-2-Hydroxyisocaproic acid C6H12O3 98.1 6.96 1.71E + 05 3.84E + 04 131.072
53 Ginsenoside-Ro C48H76O19 70.6 7.07 2.23E + 05 3.32E + 04 955.377
54 4-Coumarate C9H8O3 98.1 7.29 5.41E + 05 1.61E + 05 163.041
55 6-Phenyl-2-thiouracil C10H8N2OS 50.6 7.31 1.02E + 05 3.21E + 04 203.131
56 8-Hydroxyoctanoic acid C8H16O3 99.7 7.35 5.56E + 05 1.75E + 05 159.104
57 L-3-Phenyllactic acid C9H10O3 98.9 7.39 2.47E + 05 7.51E + 04 165.057
58 N-Acetyl-L-tryptophan C13H14N2O3 98.6 7.45 1.17E + 06 3.18E + 05 245.095
59 Decanoate C10H20O2 90.9 7.51 2.03E + 05 5.18E + 04 171.068
60 Isoferulic acid C10H10O4 100 7.53 1.81E + 05 5.42E + 04 193.052
61 Scopoletin C10H8O4 98.6 7.57 7.87E + 04 2.30E + 04 191.037
62 Capric acid C10H20O2 33.9 7.71 3.93E + 05 1.22E + 05 231.126
63 Notoginsenoside R1 C47H80O18 96.2 7.76 1.33E + 06 3.79E + 05 977.537
64 Ginsenoside Re C48H82O18 86.3 7.93 3.51E + 06 9.07E + 05 991.553
65 Azelate C9H16O4 97.3 7.94 4.79E + 06 1.37E + 06 187.099
66 Ginsenoside Rg1 C42H72O14 98.2 7.99 1.35E + 07 3.85E + 06 845.494
67 Suberate C8H14O4 54.1 8.1 4.11E + 05 1.39E + 05 173.12
68 L-Dihydroorotic acid C5H6N2O4 41 8.37 1.78E + 05 5.48E + 04 157.088
69 Adenosine diphosphate ribose C15H23N5O14P2 71.2 8.51 6.24E + 04 1.70E + 04 558.295
70 Agistatin B C11H18O4 33.5 8.54 3.18E + 04 9.17E + 03 213.114
71 Oxoadipic acid C6H8O5 91.9 8.58 8.13E + 05 2.37E + 05 159.104
72 Sebacate C10H18O4 99 8.64 1.21E + 06 3.48E + 05 201.115
73 Crocetin C20H24O4 38.2 8.75 1.21E + 05 2.56E + 04 327.219
74 10-Hydroxydecanoate C10H20O3 80.2 8.83 1.60E + 05 4.73E + 04 187.135
75 Astragaloside IV C41H68O14 96.8 8.85 3.94E + 04 9.63E + 03 829.499
76 10-Hydroxydec-2-enoic acid C10H18O3 72.3 8.89 4.11E + 05 1.17E + 05 185.119
77 Astragaloside I C45H72O16 90.8 8.96 6.94E + 04 2.06E + 04 913.52
78 4-Ethylbenzoic acid C2H5C6H4CO2H 100 8.98 7.47E + 04 2.40E + 04 149.062
79 Ginsenoside Rf C42H72O14 95.9 9.05 4.64E + 06 1.36E + 06 845.493
80 Ginsenoside Rb1 C54H92O23 40.1 9.1 1.44E + 06 4.10E + 05 1153.605
81 Ginsenoside Rc C53H90O22 87.5 9.25 4.56E + 05 1.35E + 05 1077.588
82 Ginsenoside Rb2 C53H90O22 98.1 9.26 1.37E + 06 4.20E + 05 1123.593
83 Undecanedioic Acid C11H20O4 99.6 9.3 4.58E + 05 1.31E + 05 215.13
84 Ginsenoside Rg2 C42H72O13 100 9.42 8.41E + 05 1.93E + 05 829.498
85 4-Bromophenylalanine C9H10BrNO2 77.8 9.53 3.45E + 05 1.09E + 05 242.177
86 20(R)-Ginsenoside Rh1 C36H62O9 98 9.55 7.28E + 05 2.40E + 05 683.439
87 11a-Hydroxyprogesterone C21H30O3 89.4 9.61 2.33E + 06 5.27E + 05 659.476
88 Ginsenoside Rd C48H82O18 91 9.77 2.18E + 06 6.50E + 05 991.55
89 Gypenoside XVII C48H82O18 62.3 9.77 3.04E + 05 9.41E + 04 945.545
90 Kaempferol C15H10O6 92.5 9.85 2.41E + 05 5.48E + 04 285.208
91 Glyceraldehyde-3-phosphate C3H7O6P 47.2 9.9 9.28E + 04 2.59E + 04 169.088
92 Dodecanedioic acid C12H22O4 100 9.93 3.04E + 05 8.56E + 04 229.146
93 Notoginsenoside Ft1 C47H80O17 98.2 10.28 1.06E + 05 1.98E + 04 961.541
94 Arachidate C20H40O2 56.4 10.51 1.68E + 05 3.13E + 04 311.224
95 1,11-Undecanedicarboxylic acid C13H24O4 98.4 10.55 9.97E + 05 2.68E + 05 243.162
96 Estriol C18H24O3 70.1 10.94 2.10E + 05 5.63E + 04 287.224
97 Geranyl-PP C10H20O7P2 61.7 11.02 9.57E + 05 1.38E + 05 313.24
98 Chikusetsusponin Iva C42H66O14 100 11.09 2.90E + 05 7.32E + 04 793.44
99 Stachyose C24H42O21 97.4 11.23 2.49E + 05 7.13E + 04 665.429
100 20(R)-Ginsenoside Rg3 C42H72O13 97.9 11.47 3.27E + 05 8.85E + 04 829.498
101 Heptadecanoate C17H34O2 73.2 12.18 1.41E + 05 3.92E + 04 269.214
102 Isorhamnetin C16H12O7 84.4 12.47 1.71E + 05 4.73E + 04 315.255
103 2,4-Di-tert-butylphenol C14H22O 38.5 13.9 3.50E + 04 9.54E + 03 205.161
104 All-trans-retinoic acid C20H28O2 76.7 14.21 9.16E + 04 2.35E + 04 299.261
105 Nonadecanoic acid C19H38O2 80.5 14.51 5.03E + 04 1.44E + 04 297.244
106 Sulfamethazine C12H14N4O2S 100 15 4.27E + 05 1.14E + 05 277.219
107 1-Pentadecanol CH3(CH2)14OH 98.1 15.15 9.93E + 04 2.82E + 04 227.202
108 Shikimate-3-phosphate C7H11O8P 90.8 15.39 3.86E + 05 9.38E + 04 253.218
109 Arachidonic acid C20H32O2 99.8 15.51 1.37E + 05 3.78E + 04 303.234
110 Linoleic acid C18H32O2 100 15.67 1.31E + 06 3.34E + 05 279.234
111 Palmitate C16H32O2 92 16.26 9.61E + 05 2.37E + 05 255.234
112 Glycerophosphocholine C22H44NO6PS2 73.6 16.26 1.80E + 05 4.47E + 04 256.237
113 Vaccenic acid C18H34O2 89.3 16.42 1.51E + 06 3.68E + 05 281.25
114 1-Aminocyclopropanecarboxylate C4H7NO2 88.8 16.64 5.40E + 03 1.49E + 03 99.926
115 Estrone C18H22O2 90.1 16.82 4.89E + 04 1.24E + 04 269.25
116 Ethyl hexadecanoate1 CH3(CH2)14COOC2H5 100 17.42 8.38E + 05 1.66E + 05 283.266
117 Sulfadoxine C12H14N4O4S 97.2 17.52 6.31E + 04 1.27E + 04 309.281
118 N, N-Dimethyl-1,4-phenylenediamine C8H12N2 32.4 18.19 3.79E + 04 6.62E + 03 134.895
119 Valine C5H11NO2 63 19.54 2.82E + 04 1.30E + 04 115.921
120 Mesoxalate C3H2O5 100 19.87 5.29E + 05 4.31E + 04 116.929
121 Diethanolamine C4H11NO2 68.1 20.63 1.35E + 03 5.68E + 02 103.921
122 Aicar C9H15N4O8P 45 5.05 5.69E + 04 1.19E + 04 337.079
  Negative ion mode
1 Caprolactone C6H10O2 92.7 0.72 3.29E + 04 6.60E + 03 114.988
2 Arginine C6H14N4O2 89.7 0.89 4.71E + 04 2.05E + 04 349.231
3 Glutamine C5H10N2O3 99.7 0.92 9.45E + 04 2.82E + 04 147.076
4 Glycerophosphocholine C8H20NO6P 97.2 0.97 3.96E + 05 1.11E + 05 258.11
5 Betain C5H11NO2 36.2 1.01 4.91E + 05 1.30E + 05 118.086
6 Proline acid C5H9NO2 53 1.09 3.97E + 05 1.15E + 05 116.07
7 Tyrosin C9H11NO3 98.7 1.43 3.91E + 05 5.39E + 04 182.081
8 Vitamin C C6H8O6 98.9 2.08 2.20E + 05 2.59E + 04 177.039
9 Suberic acid C8H14O4 32.3 2.2 6.20E + 04 8.17E + 03 175.024
10 S-Methyl glutathione C11H19N3O6S 57.1 2.22 6.12E + 04 6.06E + 03 322.077
11 Pyroglutamate C5H7NO3 100 2.4 1.98E + 05 3.12E + 04 130.05
12 Leucine C6H13NO2 98.6 3.07 2.94E + 05 3.08E + 04 132.102
13 Amphetamine C9H13N 50.1 3.17 6.25E + 04 6.71E + 03 136.075
14 Fucose C6H12O5 47.3 3.17 1.13E + 05 1.13E + 04 165.054
15 Glyceraldehyde C3H6O3 93.5 3.35 2.12E + 04 2.05E + 03 121.064
16 Xanthosine C10H12N4O6 53.8 3.42 2.50E + 04 2.85E + 03 285.102
17 Uracil C4H4N2O2 77.9 3.43 1.86E + 04 2.61E + 03 113.034
18 Guanosine C10H13N5O5 100 3.55 2.70E + 05 2.40E + 04 284.1
19 3′-Aenylic acid C10H14N5O7P 100 3.56 5.03E + 04 4.67E + 03 348.071
20 6-Hydroxypurine C5H4N4O 79.8 3.58 1.51E + 05 1.04E + 04 137.046
21 Cyclic AMP C10H12N5O6P 98.8 4.27 2.07E + 05 1.80E + 04 330.06
22 Cyclic GMP C10H12N5O7P 100 5.46 2.17E + 05 4.18E + 04 346.055
23 Adenosine C10H13N5O4 100 5.5 1.41E + 05 4.08E + 04 268.104
24 Guanine C5H5N5O 92.4 5.53 5.25E + 04 8.79E + 03 152.056
25 Rutin C27H30O16 97.2 7.11 2.74E + 05 7.95E + 04 611.16
26 3,4-Dihydroxybenzoate C7H6O4 95.4 8.89 3.26E + 04 9.44E + 03 155.106
27 Pseuoginsenoside F11 C42H72O14 98.2 9.09 2.88E + 05 8.36E + 04 801.498
28 Uvaol C30H50O2 91.3 9.12 3.79E + 05 5.86E + 04 443.388
29 Cortisone 21-acetate C23H30O6 37.5 9.56 2.59E + 04 8.23E + 03 405.351
30 Androsterone C19H30O2 34.1 9.77 3.27E + 04 9.51E + 03 291.195
31 Sclareolide C16H26O2 76.9 9.95 1.70E + 04 4.93E + 03 251.2
32 Methyl linoleate C19H34O2 68.1 10.52 1.49E + 05 1.25E + 04 295.227
33 Methyl dihydrojasmonate C13H22O3 85.4 10.55 6.06E + 04 1.46E + 04 227.164
34 6-Phosphogluconate C6H13O10P 40.5 10.61 6.00E + 04 6.32E + 03 277.216
35 Palmitoleate C16H30O2 44.2 10.65 2.50E + 04 6.40E + 03 255.159
36 Corydaline C22H27NO4 46.8 10.67 1.21E + 04 3.30E + 03 370.241
37 Gamma-linolenate C18H30O2 98.3 10.68 3.66E + 04 3.90E + 03 279.159
38 15-Hydroxyculmorone C15H24O3 40.6 10.87 2.04E + 04 5.64E + 03 253.18
39 Cytidine diphosphate C9H15N3O11P2 60.3 10.92 5.14E + 04 1.41E + 04 404.206
40 Panaxydol C17H24O2 77.7 11.45 2.75E + 04 7.94E + 03 261.184
41 Ursodeoxycholate C24H40O4 100 11.51 1.76E + 06 4.55E + 05 393.285
42 β-Sitosterol C29H50O 96.2 11.73 6.76E + 05 1.74E + 05 432.238
43 Petroselinate C18H34O2 97.8 15.67 4.40E + 05 1.19E + 05 282.278
44 Stearate C18H36O2 84.4 16.67 4.06E + 04 9.57E + 03 285.298
45 Myristic acid (D27) C14H54HO2 38.2 16.88 3.67E + 04 9.08E + 03 256.263
46 Octadecanamide CH3(CH2)16CONH2 64.1 16.95 6.19E + 05 1.39E + 05 284.295
47 Monensin C36H62O11 90.7 17.09 2.31E + 04 5.40E + 03 693.454
48 Buspirone C21H31N5O2 33.9 17.27 7.05E + 04 1.51E + 04 386.342
49 Bisoprolol C18H31NO4 32.6 17.4 4.59E + 04 1.07E + 04 326.342
50 Trimethylamine C3H9N 91.6 17.52 1.14E + 04 1.76E + 03 60.044
51 Phosphoribosyl pyrophosphate C5H13O14P3 98.6 17.58 2.84E + 05 5.84E + 04 391.284
52 Naratriptan C17H25N3O2S 79.8 17.76 3.93E + 04 7.49E + 03 336.326
53 Allyl isothiocyanate C4H5NS 99.5 17.8 4.90E + 04 4.84E + 03 100.075
54 Citramalate C5H8O5 84.9 17.81 2.77E + 04 2.69E + 03 149.023
55 o-Xylene C6H4(CH3)2 97.5 17.92 6.34E + 04 3.15E + 03 107.07
56 7-Ketocholesterol C27H44O2 94.7 17.92 9.92E + 04 2.07E + 04 401.341
57 Danazol C22H27NO2 58.6 18.18 3.34E + 05 7.39E + 04 675.675
58 Leonurine C14H21O5N3 84.1 18.47 8.53E + 04 1.59E + 04 312.326
59 Dibutyl phthalate C16H22O4 99.5 18.51 1.24E + 05 7.23E + 03 279.159
60 Patchouli alcohol C15H24 91.7 18.52 9.20E + 04 5.55E + 03 205.086
61 1-Methyl-2-pyrrolidone C5H9NO 98.1 18.53 8.25E + 04 6.82E + 03 100.075
62 Benzoate C7H6O2 44.5 19.65 2.47E + 05 2.71E + 04 122.964
63 5-Hydroxylysin C6H14N2O3 86.1 19.91 1.84E + 04 5.38E + 03 163.132
64 m-Xylene C6H4(CH3)2 60.6 21.61 6.62E + 03 1.98E + 03 107.07
65 1,2-Dichloroethane C2H4Cl2 97.2 21.68 1.27E + 04 5.46E + 03 100.076
66 β-alanine C3H7NO2 30.1 21.68 3.80E + 03 1.63E + 03 89.939