| No. | Compounds | RT (min) | Ion mode | Molecular formula | ppm | | Classification | LRR | LRS | LRW |
| 1 | Azlocillin | 0.46 | Pos | C20H23N5O6S | 1.91 | 462.1450 | Organonitrogen | | | | 2 | 3-(3-Hydroxyphenyl)-2-phenyl-4-[(E)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-6-ol | 0.88 | Pos | C28H22O3 | −2.68 | 424.1896 | Other | | — | — | 3 | Ergothioneine | 0.91 | Pos | C9H15N3O2S | 0.32 | 230.0958 | Organonitrogen | | | | 4 | Cladrastin 7-O-glucoside | 1.14 | Neg | C24H26O11 | −8.16 | 535.1417 | Flavonoids | | — | — | 5 | Lippioside II | 1.15 | Pos | C25H30O14 | −4.05 | 537.1580 | Terpenoids | | | | 6 | Isoliquiritin | 1.19 | Pos | C21H22O9 | −9.28 | 436.1563 | Flavonoids | | — | | 7 | Anacardic acid | 1.49 | Pos | C22H30O3 | 8.65 | 381.1856 | Phenolic acids | | — | — | 8 | Angoluvarin | 2.06 | Pos | C30H28O6 | 4.98 | 502.2248 | Flavonoids | | | | 9 | 5-((5Z,8Z,11Z,14Z)-Heptadeca-5,8,11,14-tetraen-1-yl)resorcinol | 3.13 | Pos | C23H32O2 | 8.66 | 379.2063 | Other | | — | — | 10 | Lupin isoflavone M | 4.30 | Pos | C25H28O8 | −1.53 | 479.1669 | Flavonoids | | — | — | 11 | Cytochalasin B | 5.21 | Pos | C29H37NO5 | 8.84 | 502.2606 | Alkaloids | | | | 12 | Rubone | 5.73 | Pos | C20H22O7 | −1.85 | 357.1325 | Flavonoids | | | | 13 | Valtrate | 5.74 | Pos | C10H12O5 | 0.87 | 195.0653 | Terpenoids | — | | | 14 | Ginsenoside III | 6.34 | Pos | C48H80O19 | 1.00 | 978.5641 | Terpenoids | | | | 15 | Tephrone | 6.40 | Pos | C18H16O6 | 0.61 | 329.1021 | Flavonoids | | | | 16 | Cycloartomunin | 6.44 | Neg | C26H24O7 | −0.06 | 493.1503 | Flavonoids | | | | 17 | 5,2,4,5-Tetrahydroxy-3-(3-hydroxy-3-methylbutyl)-6,6-dimethylpyrano[2,3:7,8]flavone | 6.48 | Pos | C25H26O8 | 3.27 | 477.1534 | Flavonoids | | | | 18 | Artomunoxanthone | 6.71 | Neg | C26H24O7 | −0.08 | 493.1503 | Flavonoids | | | | 19 | Brosimacutin G | 6.92 | Pos | C20H20O6 | −1.46 | 357.1334 | Flavonoids | | | | 20 | 5,7,3-Trihydroxy-4,5-dimethoxy-6,8-di-C-methylflavanone | 7.20 | Pos | C19H20O7 | −0.76 | 343.1173 | Flavonoids | | | | 21 | Pibutidine | 8.15 | Neg | C19H24N4O3 | −2.82 | 401.1820 | Organonitrogen | — | — | | 22 | 3-Dehydroecdysone | 9.08 | Neg | C27H42O6 | 2.16 | 507.2973 | Steroids | — | — | | 23 | Cuscohygrine | 9.14 | Pos | C13H24N2O | 2.03 | 225.1965 | Alkaloids | | | | 24 | (+)-Eudesmin | 9.88 | Pos | C22H26O6 | −0.73 | 387.1799 | Lignans | | | | 25 | 3,6-Hihydroxy-2-[3-methoxy-4-(sulfooxy)phenyl]-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olate | 10.12 | Neg | C16H16O11S2 | −2.04 | 428.9946 | Flavonoids | | | | 26 | Armillaripin | 10.22 | Pos | C24H30O6 | 0.45 | 415.2117 | Terpenoids | | | | 27 | [5,6,7-Trihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid | 10.40 | Neg | C15H12O12S | −3.96 | 414.9960 | Flavonoids | | | | 28 | 4β-Hydroxywithanolide E | 11.26 | Pos | C28H38O8 | −6.70 | 485.2500 | Steroids | | — | | 29 | Phytuberin | 11.40 | Pos | C17H26O4 | 1.77 | 277.1803 | Terpenoids | | | | 30 | Phytol | 11.64 | Pos | C20H40O | −2.06 | 314.3411 | Other | | — | — | 31 | Dihydrodeoxy-8-epiaustdiol | 11.68 | Pos | C12H14O4 | 0.04 | 205.0859 | Alkaloids | | | | 32 | 5-Dehydroepisterol | 15.91 | Pos | C28H44O | −2.18 | 379.3350 | Steroids | — | | — |
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