Table 1.
Overview of the standard library including 38 metabolites. Description of the chemical formula, m/z ratio (in negative mode of ionization), detected retention time, and the top 5 fragments (bigger than 4%) for two different voltages (10 eV and 30 eV). All numbered chemical structures are depicted in Supplementary Materials, Figure S1.
| Metabolite | Chemical Formula | m/z | Retention Time/min | Fragmentation m/z (% of Maximum Intensity) |
|---|---|---|---|---|
| Phenol sulfate (3) | C6H5O4S− | 172.9914 | 7.38 | 10 eV—172.9893 (100), 93.0324 (38), 79.9551 (4) 30 eV—93.0337 (100), 79.9563 (6) |
| 2-Hydroxypyridine sulfate (4) | C5H4NO4S− | 173.9867 | 5.15 | 10 eV—173.9857 (100), 94.0289 (89) 30 eV—94.0288 (100) |
| 3-Hydroxypyridine sulfate (5) | C5H4NO4S− | 173.9867 | 2.53 | 10 eV—173.9860 (100), 94.0289 (53) 30 eV—94.0288 (100) |
| Benzyl alcohol sulfate (6) | C7H7O4S− | 187.0071 | 8.21 | 10 eV—187.0061 (100), 95.9514 (6) 30 eV - 95.9511 (100), 187.0056 (11), 79.9562 (10), 80.9639 (8), 77.0384 (7) |
| 4-Cyanophenol sulfate (7) | C7H4NO4S- | 197.9867 | 7.54 | 10 eV—118.0290 (100), 197.9854 (55) 30 eV—118.0287 (100), 90.0340 (4) |
| 2-Methoxyphenol sulfate (8) | C7H7O5S− | 203.0020 | 7.67 | 10 eV—203.0009 (100), 123.0445 (30), 108.0207 (6), 79.9561 (5) 30 eV—108.0205 (100), 123.0442 (15), 79.9562 (9) |
| 3-Methoxyphenol sulfate (1) | C7H7O5S− | 203.0020 | 8.51 | 10 eV—203.0015 (100), 123.0444 (28) 30 eV—108.0213 (100), 123.0444 (59), 79.9564 (5) |
| 4-Methoxyphenol sulfate (2) | C7H7O5S− | 203.0020 | 8.15 | 10 eV—203.0011 (100), 187.9773 (13), 123.0443 (8), 108.0208 (5), 79.9563 (5) 30 eV—108.0212 (100), 79.9564 (19), 123.0442 (4) |
| 3-Hydroxy-2-methyl-4-pyrone sulfate (9) | C6H5O6S− | 204.9812 | 5.30 | 10 eV—204.9790 (100), 125.0223 (50), 80.9630 (4) 30 eV—125.0236 (100), 97.0285 (62), 79.9561 (38), 69.0330 (13), 80.9640 (12) |
| 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one sulfate (10) | C6H7O6S− | 206.9969 | 7.28 | 10 eV—206.9946 (100), 127.0381 (24), 135.0099 (8) 30 eV—127.0391 (100), 135.0110 (36), 79.9562 (36), 80.9641 (28), 99.0443 (21) |
| 2-Hydroxyacetophenone sulfate (11) | C8H7O5S− | 215.0020 | 8.28 | 10 eV—215.0006 (100), 135.0441 (99) 30 eV—135.0438 (100), 93.0331 (44) |
| Hypoxanthine sulfate (12) | C5H3N4O4S− | 215.9953 | 2.58 | 10 eV—136.0325 (100), 215.9891 (99), 135.0298 (13) 30 eV—136.0331 (100), 93.0268 (41), 92.0240 (16), 135.0310 (13), 109.0228 (4) |
| 2-Hydroxybenzoic acid sulfate (13) | C7H5O6S− | 216.9812 | 7.00 | 10 eV—137.0223 (100), 93.0325 (15), 216.9792 (15); |
| 3-Hydroxybenzoic acid sulfate (14) | C7H5O6S− | 216.9812 | 7.19 | 10 eV—216.9789 (100), 137.0223 (49), 93.0326 (5) 30 eV—93.0337 (100), 137.0232 (44) |
| 4-Hydroxybenzoic acid sulfate (15) | C7H5O6S− | 216.9812 | 6.80 | 10 eV—216.9801 (100), 137.0225 (87), 93.0336 (12), 172.9905 (8), 96.9591 (5) 30 eV—93.0337 (100), 137.0235 (27) |
| 4-Hydroxyquinoline sulfate (16) | C9H9NO4S− | 224.0023 | 8.09 | 10 eV—224.000 (100), 144.0433 (99) 30 eV—144.0447 (100) |
| 4-Acetamidophenol sulfate (17) | C8H8NO5S− | 230.0129 | 5.65 | 10 eV—230.0120 (100), 150.0556 (42) 30 eV—150.0552 (100), 107.0368 (53), 108.0448 (5) |
| N-Methyltyramine sulfate (18) | C9H12NO4S− | 230.0493 | 7.56 | 10 eV—230.0467 (100), 109.9893 (8) 30 eV—79.9561 (100), 109.9906 (21), 150.0916 (8), 80.9639 (5) |
| 4-Hydroxyphenylacetic acid sulfate (19) | C8H7O6S− | 230.9969 | 7.09 | 10 eV—230.9966 (100), 151.0398 (31) 30 eV—107.0497 (100),151.0393 (48), 105.0337 (7), 79.9564 (6) |
| Mandelic acid sulfate (20) | C8H7O6S− | 230.9969 | 7.33 | 10 eV—230.9959 (100), 96.9591 (75), 151.0391 (34) 30 eV—96.9590 (100), 151.0390 (13), 107.0492 (8) |
| 3-Hydroxyphenylacetic acid sulfate (21) | C8H7O6S− | 230.9969 | 7.18 | 10 eV—230.9948 (100), 187.0047 (70), 107.0481 (22), 79.9553 (5) 30 eV—107.0492 (100), 79.9564 (16) |
| Vanillin sulfate (22) | C8H7O6S− | 230.9969 | 7.42 | 10 eV—151.0392 (100), 230.9958 (44), 136.0157 (23) 30 eV—136.0157 (100), 92.0259 (15). 151.0391 (13), 108.0206 (12) |
| 5-Aminosalicylic acid sulfate (23) | C7H6NO6S− | 231.9921 | 5.98 | 10 eV—231.9896 (100), 152.0331 (85), 150.0174 (57), 213.9791 (49), 106.0280 (17) 30 eV—79.9565 (100), 106.0289 (48), 78.0341 (40), 80.9642 (38), 108.0447 (35) |
| 4-Hydroxycoumarin sulfate (24) | C6H5O6S− | 240.9812 | 9.36 | 10 eV—161.0228 (100), 204.9792 (15), 117.0323 (6) 30 eV—117.0338 (100), 161.0236 (55) |
| Umbelliferone sulfate (25) | C6H5O6S− | 240.9812 | 7.89 | 10 eV—161.0226 (100), 240.9791 (40) 30 eV—161.0237 (100), 133.0286 (21), 105.0337 (7), 77.0385 (5), 89.0385 (4) |
| trans-3-Hydroxycinnamic acid sulfate (26) | C6H7O6S− | 242.9969 | 8.48 | 10 eV—242.9962 (100), 163.0393 (54) 30 eV—119.0497 (100), 163.0395 (67) |
| trans-4-Hydroxycinnamic acid sulfate (27) | C6H7O6S− | 242.9969 | 7.99 | 10 eV—163.0379 (100), 242.9947 (64), 119.0481 (16) 30 eV—119.0495 (100), 163.0393 (10) |
| Raspberry ketone sulfate (28) | C10H11O5S− | 243.0333 | 8.34 | 10 eV—243.0327 (100), 163.0750 (13) 30 eV—163.0755 (100), 57.0329 (81), 79.9561 (45), 80.9639 (4) |
| D-3-Phenyllactic acid sulfate (29) | C9H9O6S− | 245.0125 | 10.20 | 10 eV—245.011 (100), 96.9578 (59), 165.0534 (21), 244.9520 (6) 30 eV—96.9591 (100), 147.0442 (43), 103.0542 (20), 165.0549 (16), 128.9950 (7) |
| 3-(3-Hydroxyphenyl)propionic acid sulfate (30) | C9H9O6S− | 245.0125 | 8.08 | 10 eV—245.0101 (100), 96.9578 (58), 165.0534 (20) 30 eV—96.9591 (100), 147.0443 (42), 103.0542 (19), 165.0552 (18), 119.0493 (15) |
| 5-Methoxysalicylic acid sulfate (31) | C8H7O7S− | 246.9918 | 7.58 | 10 eV—167.0325 (100), 152.0090 (16), 246.9891 (15), 108.0195 (11) 30 eV—108.0207 (100), 152.0104 (27), 167.0341 (7) |
| Serotonin sulfate (32) | C10H11N2O4S− | 255.0445 | 5.92 | 10 eV—255.0428 (100), 175.0871 (7), 254.9162 (6), 219.8448 (5) |
| 4-Hydroxy-3-methoxyphenylacetic acid sulfate (33) | C9H9O7S− | 261.0074 | 7.46 | 10 eV—261.0052 (100), 181.0484 (32), 217.0153 (9) 30 eV—137.0602 (100), 122.0366 (80), 181.0496 (23), 79.9563 (10), 105.0337 (6) |
| 3-Hydroxyhippuric acid sulfate (34) | C9H8NO7S− | 274.0027 | 6.73 | 10 eV—274.0007 (100), 194.0435 (17), 150.0539 (7) 30 eV—150.0551 (100), 93.0335 (38), 194.0448 (16) |
| 4-Hydroxyhippuric acid sulfate (35) | C9H8NO7S− | 274.0027 | 6.43 | 10 eV—274.0005 (100), 194.0435 (68), 100.0017 (9) 30 eV—93.0335 (100), 100.0029 (97), 74.0233 (39), 150.0550 (19), 194.0448 (10) |
| Syringic acid sulfate (36) | C9H9O8S− | 277.0024 | 6.99 | 10 eV—197.0447 (100), 277.0015 (47), 182.0210 (17), 233.0114 (8), 96.9591 (5) 30 eV—123.0079 (100), 182.0211 (79), 95.0131 (43), 166.9975 (41), 197.0445 (14) |
| Sinapic acid sulfate (37) | C11H11O8S− | 303.0180 | 8.11 | 10 eV—223.0601 (100), 303.0169 (39), 208.0366 (12), 259.0269 (5) 30 eV—193.0134 (100), 121.0287 (71), 149.0236 (64), 208.0368 (61), 164.0471 (51) |
| 3-Hydroxyflavone sulfate (38) | C15H9O6S− | 317.0125 | 12.8 | 10 eV—237.0574 (100), 317.0130 (58) 30 eV—237.0554 (100), 181.0655 (83), 180.0574 (71), 209.060 (39), 153.0701 (17) |