|
| ID | m/z | Rt(min) | Metabolites | Formula | Me (ppm) | Rc |
|
| Positive mode |
| 1 | 256 | 11.79 | 3-Methylcyclopentadecanone | C16H30O | -2.91 | 392814266.4 |
| 2 | 280 | 11.56 | 2-(5,8-Tetradecadienyl)cyclobutanone | C18H30O | -0.69 | 189789298.9 |
| 3 | 152 | 1.20 | L-Malic acid | C4H6O5 | 3.48 | 88867512.6 |
| 4 | 338 | 12.59 | 13Z-Docosenamide | C22H43NO | -3.19 | 88330756.9 |
| 5 | 338 | 12.05 | 13E-Docosenamide | C22H43NO | -4.16 | 83549663.1 |
| 6 | 136 | 0.69 | 4-Hydroxy-L-threonine | C4H9NO4 | 2.44 | 69818264.2 |
| 7 | 129 | 13.31 | cis-3-Chloroallyl aldehyde | C3H3ClO | -3.71 | 55202432.5 |
| 8 | 579 | 6.84 | RHOIFOLIN | C27H30O14 | -1.14 | 48591563.5 |
| 9 | 247 | 11.85 | 5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene | C18H30 | -0.81 | 38479884.8 |
| 10 | 310 | 12.19 | 3,4-Epoxy-6Z,9Z-eicosadiene | C20H36O | 2.35 | 26476464.8 |
| 11 | 163 | 5.23 | 4-Hydroxycoumarin | C9H6O3 | -4.18 | 23461225.0 |
| 12 | 303 | 6.49 | Delphinidin | C15H10O7 | -4.26 | 21141278.3 |
| 13 | 455 | 7.24 | Ampelopsin D | C28H22O6 | 0.65 | 20516556.0 |
| 14 | 312 | 10.97 | 8E-Heneicosene | C21H42 | -1.90 | 18469775.4 |
| 15 | 284 | 1.19 | Guanosine | C10H13N5O5 | -3.09 | 17980999.0 |
| 16 | 309 | 5.74 | p-Coumaroyl-D-glucose | C15H18O8 | -2.65 | 16642683.2 |
| 17 | 611 | 6.48 | Rutin | C27H30O16 | -0.83 | 16302462.1 |
| 18 | 151 | 5.71 | 4-Hydroxyphthalide | C8H6O3 | -4.75 | 16197253.7 |
| 19 | 147 | 6.50 | 3(S)-hydroxy-13-cis-docosenoyl-CoA | C4H4ClN3 | -1.02 | 15818105.7 |
| 20 | 243 | 5.86 | 3-Furanmethanol glucoside | C11H16O7 | -3.69 | 15286833.3 |
| 21 | 309 | 9.04 | 6-O-p-Coumaroyl-D-glucose | C15H18O8 | -2.11 | 15264518.9 |
| 22 | 163 | 4.25 | UMBELLIFERONE | C9H6O3 | -0.74 | 15248352.7 |
| 23 | 455 | 7.90 | Benzyl gentiobioside | C19H28O11 | 3.86 | 11520143.1 |
| 24 | 284 | 11.68 | Octadecanamide | C18H37NO | -2.35 | 10503591.6 |
| 25 | 309 | 6.91 | 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside | C13H18O7 | 3.03 | 10093831.0 |
| Negative mode |
| 1 | 737 | 7.16 | N-Deisopropyl-fluvastatin | C21H20FNO4 | -3.49 | 161866859.3 |
| 2 | 785 | 6.28 | Echinacoside | C35H46O20 | -0.09 | 93138299.4 |
| 3 | 625 | 8.07 | PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) | C31H49O12P | 3.38 | 64107509.6 |
| 4 | 769 | 6.87 | Nilvadipine | C19H19N3O6 | 2.80 | 63734793.5 |
| 5 | 753 | 7.09 | Kinetin-7-N-glucoside | C16H19N5O6 | -4.83 | 51797213.7 |
| 6 | 389 | 5.71 | Monotropein | C16H22O11 | -3.80 | 46844488.5 |
| 7 | 693 | 5.81 | Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester | C29H42O19 | 0.18 | 43832221.9 |
| 8 | 621 | 8.36 | Tolazamide | C14H21N3O3S | 2.36 | 31566436.9 |
| 9 | 641 | 7.43 | Famciclovir | C14H19N5O4 | 0.87 | 30737133.3 |
| 10 | 553 | 8.09 | Gibberellin A37 glucosyl ester | C26H36O10 | -1.60 | 30651726.6 |
| 11 | 639 | 6.42 | Didymin | C28H34O14 | -0.45 | 19767532.3 |
| 12 | 623 | 6.47 | Acteoside | C29H36O15 | 0.09 | 19487425.6 |
| 13 | 571 | 6.11 | Demethyloleuropein | C24H30O13 | 1.29 | 12702192.5 |
| 14 | 282 | 1.19 | 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid | C9H19NO2S2 | -4.38 | 12212811.0 |
| 15 | 477 | 7.61 | Ala Leu Phe Glu | C23H34N4O7 | -4.65 | 11066566.9 |
| 16 | 725 | 9.24 | Licorice glycoside A | C36H38O16 | 4.95 | 10528525.7 |
| 17 | 461 | 7.87 | Neryl rhamnosyl-glucoside | C22H38O10 | -1.66 | 10026632.6 |
| 18 | 533 | 0.63 | 3-Fucosyllactose | C18H32O15 | 1.30 | 10007452.3 |
| 19 | 745 | 7.51 | Pentacarboxyl porphyrinogen III | C37H40N4O10 | 3.66 | 9114090.1 |
| 20 | 493 | 7.98 | Neryl arabinofuranosyl-glucoside | C21H36O10 | -1.92 | 8954593.3 |
| 21 | 393 | 4.78 | Foeniculoside VIII | C16H28O8 | -2.70 | 8892977.2 |
| 22 | 461 | 8.12 | 3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid | C22H40O11 | -1.01 | 8361152.7 |
| 23 | 739 | 6.42 | Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] | C33H42O20 | 1.62 | 7937872.9 |
| 24 | 327 | 8.30 | Corchorifatty acid F | C18H32O5 | -4.39 | 7845509.6 |
| 25 | 551 | 7.06 | Caryatin glucoside | C24H26O12 | 0.79 | 7582397.4 |
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