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. 2020 Jul 13;12(7):2075. doi: 10.3390/nu12072075

Table 2.

Metabolites identified in 100% methanol extracts of L. sativum seeds via UHPLC-PDA-ESI-MS in both negative and positive ionization modes. Nd = not detected, + or – denotes molecular ion charge in molecular formula.

Peak
No
RT
(min)
UV
(nm)
Mol. Ion Mol. Formula Name Class Error
(ppm)
MSMS
Fragments
1 0.3 Nd 705.1815 C36H35O15+ Hexahydroxy-biflavanone-O-hexoside Flavonoid −0.1 543
2 0.35 Nd 325.1135 C12H21O10+ Unknown disaccharide Sugar 2.3 223, 127
3 0.5 280 337.1384 C16H21N2O6+ Semilepidinoside A Glycoalkaloid 0.9 347, 174
4 0.52 Nd 719.2016 C37H37O15+ Dimethoxycinnamoyl-O-feruloyl-O-caffeoylquinic acid Phenolic acid −5.4 539, 377, 341
5 0.5 Nd 723.1882 C36H37O16+ Tetrahydroxyflavan-tetrahydroxyflavanone hexoside Flavonoid 4.9
6 0.57 Nd 539. 1378 C24H27O14 Unknown Sugar 1.4 377
7 0.6 280 337.1384 C16H21N2O6+ Semilepidinoside A (isomer) Glycoalkaloid 2.9 174
8 0.7 Nd 337.1409 C12H17O8+ Aconitic acid-O-hexoside Organic acid 7.7 175
9 1.1 280 347.1476 C20H19N4O2+ Lepidine (B/D/E/F) Alkaloid 7.4 174
10 1.9 280 408.0463 C14H19NO9S2 Benzyl-glucosinolate (Glucotropaeolin) Glucosinolate - 246, 212, 96
11 2.3 280 359.1525 C20H23O6 Lariciresinol Lignan 3.1 345, 298
12 2.6 280 361.1648 C21H21N4O2+ Lepidine C Alkaloid 3 174
13 2.9 Nd 347.167 C20H19N4O2+ Lepidine (B/D/E/F) Alkaloid
14 3.2 280 361.167 C21H21N4O2+ Lepidine C Alkaloid 3.0 214
15 3.4 280.5 425.0897 C22H17O9 Unknown Flavonoid −4.5 359
16 3.9 328 310.1657 C16H25NO5+ Sinapine Alkaloid 0.6 251, 207
17 4.1 328 294.1348 - Unknown Glucosinolate 96
18 5.0 Nd 369.1191 C17H21O9+ O-Caffeoylquinic acid methyl ester Phenolic acid −2.5
19 5.8 Nd 225.0745 C11H13O5+ Trihydroxycinnamic acid-O-di-methyl ester Phenolic acid 5.3 175
20 6.1 328 207.0642 C11H9O4 Dimethylesculetin Coumarin 0.4 175
21 6.5 329 339.0722 C15H15O9 Esculin Coumarin −4.6 223, 179
22 6.9 327 613.1870 C26H33N2O15+ Unknown
23 11.6 326 591.1684 C28H31O14 Acacetin-O-rutinoside Flavonoid 5.9 283
24 12.2 Nd 329.2319 C18H33O5 Trihydroxy octadecenoic acid Hydroxy fatty acid 4.4 283
25 16.5 Nd 271.2299 C16H31O3 Hydroxy hexadecanoic acid Hydroxy fatty acid 3.5 225, 116
26 16.6 Nd 277.2173 C18H29O2 Linolenic acid Unsaturated fatty acid 4.5 251, 211
27 17.2 Nd 279.2330 C18H31O2- Linoleic acid Unsaturated fatty acid 4 211
28 17.3 Nd 425.287+ C24H41O6+ Unknown steroid Steroid 3.3
29 17.5 Nd 327.2888 C20H39O3 Hydroxy eicosanoic acid Hydroxy fatty acid 5.1 -
30 17.7 Nd 353.3044 C22H41O3 Oxo docosanoic acid Oxygenated fatty acid 4.9 -
31 17.8 Nd 281.2488 C18H33O2 Oleic acid Unsaturated fatty acid −0.7
32 18.8 Nd 311.2941 C20H39O2+ Eicosenoic acid Unsaturated fatty acid 1.2