| R1 | 6.56 | 251.15 ([M+H]+), 121 | 249.13 ([M-H]−) | 251 | C12H18N4O2 | Agmatine derivative |
| R2 | 6.70 | 205.09 ([M+H]+), 188 | 203.98 ([M-H]−) | 204 | C11H12N2O2 | Tryptophan |
| R3 | 6.70 | 323.07 ([M+Na]+) | 299.07 ([M-H]−), 137.02 | 300 | C13H16O8 | Hydroxybenzoic acid-glucoside |
| R4 | 6.77 | 251.15 ([M+H]+), 121 | 249.13 ([M-H]−) | 251 | C12H18N4O2 | Agmatine derivative isomer 1 |
| R5 | 6.89 | 205.09 ([M+H]+), 188 | 203.98 ([M-H]−) | 204 | C11H12N2O2 | Tryptophan |
| R6 | 6.92 | 298.09 ([M+H]+), 136 | 296.08 ([M-H]−) | 297 | C11H12N5O3S | Methythioadenosine |
| R7 | 6.98 | 114.03, 132.04 | 420.04 ([M-H]−) | 421 | C12H23NO9S3 | Glucoerucin |
| R8 | 7.08 | 358.10, 380.08 | 436.04 ([M-H]−) | 437 | C12H23NO10S3 | Glucoraphanin |
| R9 | 7.13 | 420.04 ([M+H]+), 362.07 | 418.03 ([M-H]−) | 419 | C12H21NO9S3 | Glucoraphasatin |
| R10 | 7.23 | 420.04 ([M+H]+), 362.07 | 418.03 ([M-H]−) | 419 | C12H21NO9S3 | Glucoraphasatin isomer 1 |
| R11 | 7.35 | 391.09, 362.07 | 447.05 ([M-H]−) | 448 | C16H20N2O9S2 | Glucobrassicin |
| R12 | 7.45 | 365.12 ([M+Na]+) | 387.12 ([M-H+FA]−),341.12 ([M-H]−) | 342 | C15H18 O9 | Caffeic acid-glucose |
| R13 | 7.50 | 391.09, 362.07 | 447.05 ([M-H]−) | 448 | C16H20N2O9S2 | Glucobrassicin isomer 1 |
| R14 | 7.66 | 365.12 ([M+Na]+) | 387.12 ([M-H+FA]−),341.12 ([M-H]−) | 342 | C15H18 O9 | Caffeoyl glucose isomer 1 |
| R15 | 8.01 | 349.09 ([M+Na]+) | 325.09 ([M-H]−), 145.02 | 326 | C15H18 O8 | Coumaroyl glucoside |
| R16 | 8.83 | 379.10 ([M+Na]+) | 355.10 ([M-H]−) | 356 | C16H20 O9 | Feruloyl glucose |
| R17 | 9.00 | 379.10 ([M+Na]+) | 355.10 ([M-H]−) | 356 | C16H20 O9 | Feruloyl glucose isomer 1 |
| R18 | 9.10 | 421.11, 399.13 | 477.06 ([M-H]−) | 478 | C17H22N2O10S2 | Neoglucobrassicin |
| R19 | 9.24 | 160.07 ([M+H]+) | 158.95 ([M-H]−) | 159 | C10H9NO | Indole acetaldehyde |
| R20 | 9.24 | 391.09, 362.07 | 447.05 ([M-H]−) | 448 | C16H20N2O9S2 | Glucobrassicin isomer 2 |
| R21 | 11.30 | 937.26 ([M+H]+) | 935.24 ([M-H]−) | 936 | C42H48O24 | Kaempferol-coumaroyltriglucoside |
| R22 | 11.30 | 176.02 ([M+H]+) | 174.95 ([M-H]−) | 175 | C6H9NOS2 | Raphanin |
| R23 | 11.67 | 937.26 ([M+H]+) | 935.24 ([M-H]−) | 936 | C42H48O24 | Kaempferol-coumaroyltriglucoside isomer 1 |
| R24 | 12.22 | 989.25 ([M+Na]+) | 965.25 ([M-H]−) | 966 | C43H50O25 | Kaempferol-feruloyltriglucoside |
| R25 | 12.52 | 989.25 ([M+Na]+) | 965.25 ([M-H]−) | 966 | C43H50O25 | Kaempferol-feruloyltriglucoside isomer 1 |
| R26 | 13.71 | 1207.36 ([M+Na]+) | 1,183.30 ([M-H]−) | 1,184 | C55H60O29 | Kaempferol-disinapoyltriglucoside |
| R27 | 14.18 | 1001.25 ([M+Na]+) | 977.25 ([M-H]−) | 978 | C44H50O25 | Kaempferol-sinapoylsophoroside-glucoside |
| R28 | 14.18 | 1005.29 ([M]+) | - | 1,005 | C45H49O26 | Cyanidin-3-O-coumaroylsophoroside-5-O-malonylglucoside |
| R29 | 14.18 | 1021.24 ([M]+) | - | 1,021 | C45H49O27 | Cyanidin-3-O-caffeoylsophoroside-5-O-malonylglucoside |
| R30 | 14.49 | 1001.25 ([M+Na]+) | 977.25 ([M-H]−) | 978 | C44H50O25 | Kaempferol-sinapoylsophoroside-glucoside |
| R31 | 14.49 | 1005.29 ([M]+) | - | 1,005 | C45H49O26 | Cyanidin-3-O-coumaroylsophoroside-5-O-malonylglucoside isomer 1 |
| R32 | 14.49 | 1021.24 ([M]+) | - | 1,021 | C45H49O27 | Cyanidin-3-O-caffeoylsophoroside-5-O-malonylglucoside isomer 1 |
| R33 | 14.94 | 949.26 ([M]+) | | 949 | C43H49O24 | Cyanidin 3-xylosylsinapoylglucoside-5-O-galactoside |
| R34 | 14.94 | 1021.24 ([M]+) | - | 1021 | C45H49O27 | Cyanidin-3-O-caffeoylsophoroside-5-O-malonylglucoside isomer 2 |
| R35 | 14.94 | 1035.26 ([M]+) | - | 1035 | C46H51O27 | Cyanidin-3-O-feruloylsophoroside-5-O-malonylglucoside |
| R36 | 16.60 | 543.19 ([M+Na]+) | 565.20 ([M-H+FA]−),519.20 ([M-H]−) | 520 | C26H32O11 | Matairesinoside |
| R37 | 16.60 | 1197.31 ([M]+) | - | 1197 | C52H61O32 | Cyanidin-3-O-feruloylsophoroside-5-O-malonyldiglucoside |
| R38 | 17.32 | 1359.34 ([M]+) | - | 1359 | C61H67O35 | Cyanidin-3-O-caffeoylsophoroside-5-O-malonyldiglucoside |
| R39 | 17.72 | 1035.26 ([M]+) | - | 1035 | C46H51O27 | Cyanidin-3-O-feruloylsophoroside-5-O-malonylglucoside isomer 1 |
| R40 | 19.60 | 1343.35 ([M]+) | - | 1343 | C61H67O34 | Cyanidin-3-O-coumaroylferuloylsophoroside-5-O-malonylsophoroside |
| R41 | 19.60 | 1181.30 ([M]+) | - | 1181 | C55H57O29 | Cyanidin-3-O-coumaroylferuloylsophoroside-5-O-malonylglucoside |
| R42 | 19.80 | 1373.36 ([M]+) | - | 1373 | C62H69O35 | Cyanidin-3-O-coumaroylsinapoylsophoroside 5-O-malonylsophoroside |
| R43 | 20.43 | 1181.29 (M+H]+), | - | 1181 | C55H57O29 | Cyanidin-3-O-coumaroylcaffeoylsophoroside-5-O-succinoylglucoside |
| R44 | 20.58 | 1211.30 ([M]+) | - | 1211 | C56H59O30 | Cyanidin-3-O-diferuloylglucoside-5-O-malonylglucoside |
| R45 | 25.48 | 351.24 ([M+Na]+) | 327.21 ([M-H]−) | 328 | C18H32O5 | 9,12,13-Trihydroxy-10,15-octadecadienoic acid |
| R46 | 26.39 | 353.23 ([M+Na]+) | 329.23 ([M-H]−) | 330 | C18H34O5 | 9,12,13-Trihydroxy-10-octadecenoic acid |
| R47 | 31.26 | 699.37 ([M+Na]+) | 721.37 ([M-H+FA]−),675.36 ([M-H]−) | 676 | C33H56O14 | Digalactosyldiacylglycerol (DGMG) 18:3 |
| R48 | 36.72 | 353.26 ([M+H]+), 261.22 | - | 352 | C21H37O4 | Monolinolenin |