|
| NO | Retention time (min) | Adducts | Measured M/Z | Expected M/Z | ppm | Formula | Molecular weight | Phytochemical name | MS/MS spectra |
|
| 1 | 1.81 | [M-H]- | 169.0158 | 169.0142 | 9.2 | C7H6O5 | 170.02 | Gallic acid | 169.0168; 125.0250; 81.0368 |
| 2 | 5.29 | [M-H]- | 345.0832 | 345.0827 | 1.4 | C14H18O10 | 346.09 | Methyl 6-O-galloyl-β-D-glucoside | 345.0814; 313.0536; 124.0170 |
| 3 | 9.15 | [M-H]- | 289.0737 | 289.0718 | 6.7 | C15H14O6 | 290.08 | Catechin | 289.0721; 271.0594; 245.0833; 203.0725; 151.0401 |
| 4 | 11.26 | [M-H]- | 277.0034 | 277.0024 | 3.7 | C9H10O8S | 278.01 | Gallic acid ethyl ester sulfate | 277.0032; 197.0455; 182.0225; 166.9997; 123.0086 |
| 5 | 12.54 | [M-H]- | 289.0735 | 289.0718 | 6.0 | C15H14O6 | 290.08 | Epicatechin | 289.0737; 245.0844; 203.0715; 151.0419 |
| 6 | 18.78 | [M + FA-H]- | 511.2434 | 511.2396 | 7.4 | C21H38O11 | 466.24 | Rhodioloside E | 511.2700; 465.2368; 333.1949; 311.0997; 251.0743 |
| 7 | 20.40 | [M-H]- | 417.1220 | 417.1191 | 6.9 | C21H22O9 | 418.13 | Liquiritin | 417.1190; 255.0670; 135.0101; 119.0510 |
| 8 | 20.41 | [M + H]+ | 447.1256 | 447.1286 | -6.7 | C22H22O10 | 446.12 | Calycosin-7-O-β-D-glucoside | 285.0746; 270.0507 |
| 9 | 21.52 | [M-H]- | 619.2303 | 619.2244 | 9.6 | C27H40O16 | 620.23 | Dactylorhin E | 619.2267; 439.1630; 171.0665; 153.0568 |
| 10 | 21.57 | [M-H]- | 549.1631 | 549.1614 | 3.2 | C26H30O13 | 550.17 | Liquiritin apioside | 549.1600; 255.0650; 135.0084 |
| 11 | 22.16 | [M + H]+ | 504.1466 | 504.15 | -6.8 | C24H25NO11 | 503.14 | Oleracein A | 342.0961; 147.0431; 85.0268 |
| 12 | 24.67 | [M + H]+ | 534.159 | 534.1606 | -3 | C25H27NO12 | 533.15 | Oleracein B | 372.1090; 177.0529; 145.0260 |
| 13 | 27.62 | [M-H]- | 457.1737 | 457.1715 | 4.7 | C21H30O11 | 458.18 | Gymnoside II | 457.1745; 285.0957; 189.0746; 171.0664; 153.0556 |
| 14 | 28.37 | [M-H]- | 457.1753 | 457.1715 | 8.2 | C21H30O11 | 458.18 | Gymnoside I | 457.1737; 285.0976; 153.0576; 127.0770 |
| 15 | 28.55 | M+ | 320.0897 | 320.0917 | −6.4 | C19H14NO4 | 320.09 | Coptisine | 320.0907; 292.0961; 277.0757; 249.0733 |
| 16 | 28.76 | [M + FA-H]- | 933.3300 | 933.3245 | 5.9 | C40H56O22 | 888.33 | Dactylorhin A | 887.3237; 619.2214; 439.1595; 179.0563 |
| 17 | 29.04 | M+ | 338.1364 | 338.1387 | -6.8 | C20H20NO4 | 338.14 | Jatrorrhizine | 338.1386; 322.1051; 208.0897; 294.1110; 279.0878 |
| 18 | 29.22 | [M + FA-H]- | 441.1797 | 441.1766 | 7.0 | C20H28O8 | 396.18 | Lobetyolin | 305.1232; 215.1090; 185.0984; 159.0830; 143.0720 |
| 19 | 30.81 | [M + FA-H]- | 475.1273 | 475.1246 | 5.7 | C22H22O9 | 430.13 | Ononin | 267.0671; 252.0399; 223.0389 |
| 20 | 30.96 | [M-H]- | 549.1657 | 549.1614 | 7.9 | C26H30O13 | 550.17 | Isoliquiritin apioside | 549.1654; 255.0655; 135.0104 |
| 21 | 31.72 | [M + FA-H]- | 977.5402 | 977.5327 | 7.7 | C47H80O18 | 932.53 | Notoginsenoside R1 | 977.5391; 931.5254; 799.4847; 637.4346 |
| 22 | 32.16 | [M + H]+ | 314.1388 | 314.1387 | 0.4 | C18H19NO4 | 313.13 | N-trans-Feruloyltyramine | 314.1417; 177.0538; 145.0276; 121.0637 |
| 23 | 32.34 | M+ | 352.1528 | 352.1543 | -4.4 | C21H22NO4 | 352.15 | Palmatine | 352.1538; 336.1192; 322.1032; 308.1216; 294.1076 |
| 24 | 32.44 | M+ | 336.1216 | 336.1230 | -4.3 | C20H18NO4 | 336.13 | Berberine | 336.1213; 320.0906; 292.0947; 276.1035 |
| 25 | 32.69 | [M + FA-H]- | 771.2747 | 771.2717 | 3.9 | C34H46O17 | 726.27 | Militarine | 725.2715; 457.1722; 285.0982; 153.0566 |
| 26 | 32.83 | [M + FA-H]- | 845.4934 | 845.4904 | 3.5 | C42H72O14 | 800.49 | Ginsenoside Rg1 | 845.4965; 799.4888; 637.4343; 475.3814 |
| 27 | 33.16 | [M-H]- | 408.9890 | 408.9871 | 4.6 | C16H10O11S | 409.99 | 3,3′-Di-O-methylellagic acid sulfate | 329.0298; 314.0055; 298.9820; 286.0127 |
| 28 | 34.34 | [M + FA-H]- | 493.2308 | 493.2291 | 3.5 | C21H36O10 | 448.23 | Geraniol 1-O-α-L-arabinofuranosyl-(1⟶6)-β-D-glucopyranoside | 493.2369; 447.2270; 315.1806; 221.0679; 179.0579 |
| 29 | 35.30 | [M-H]- | 423.0051 | 423.0028 | 5.5 | C17H12O11S | 424.01 | 2,3,8-Tri-O-methylellagic acid sulfate | 423.0065; 343.0475; 328.0216; 312.9979; 297.9731 |
| 30 | 38.58 | [M-H]- | 983.4580 | 983.4493 | 8.8 | C48H72O21 | 984.46 | Licorice saponin A3 | 983.4449; 821.3791 |
| 31 | 39.35 | [M + FA-H]- | 815.4855 | 815.4798 | 6.9 | C41H70O13 | 770.48 | Ginsenoside F3 | 815.4920; 769.4752; 637.4285; 475.3756 |
| 32 | 39.79 | [M-H]- | 837.3954 | 837.3914 | 4.7 | C42H62O17 | 838.40 | Licoricesaponin G2 | 837.3894; 351.0538; 193.0391 |
| 33 | 40.40 | [M + FA-H]- | 683.4427 | 683.4376 | 7.5 | C36H62O9 | 638.44 | Ginsenoside Rh1 | 683.4435; 637.4295; 475.3811 |
| 34 | 40.50 | [M + FA-H]- | 1153.6127 | 1153.6011 | 10.0 | C54H92O23 | 1108.60 | Ginsenoside Rb1 | 1153.6143; 1107.5910; 945.5482 |
| 35 | 40.62 | [M + FA-H]- | 811.4566 | 811.4485 | 9.9 | C41H66O13 | 766.45 | Ziyuglycoside I | 811.4522; 765.4467; 603.3907; 207.0512 |
| 36 | 40.88 | [M + FA-H]- | 683.4404 | 683.4376 | 4.1 | C36H62O9 | 638.44 | Ginsenoside F1 | 683.4427; 637.4368; 475.3848 |
| 37 | 41.46 | [M-H]- | 837.3983 | 837.3914 | 8.2 | C42H62O17 | 838.40 | Licoricesaponin Q2 | 837.3965; 351.0573 |
| 38 | 41.99 | [M + FA-H]- | 829.4671 | 829.4591 | 9.6 | C41H68O14 | 784.46 | Astragaloside A | 829.4714; 783.4561; 489.3715 |
| 39 | 42.95 | [M + FA-H]- | 991.5574 | 991.5483 | 9.2 | C48H82O18 | 946.55 | Ginsenoside Rd | 991.5596; 945.5476; 783.5021; 621.4569 |
| 40 | 43.09 | [M-H]- | 821.4006 | 821.3965 | 5.0 | C42H62O16 | 822.40 | Glycyrrhizic acid | 821.3926; 351.0580 |
| 41 | 44.57 | [M-H]- | 821.4037 | 821.3965 | 8.8 | C42H62O16 | 822.40 | Uralsaponin B | 821.3966; 351.0582 |
| 42 | 49.14 | [M + FA-H]- | 829.5022 | 829.4955 | 8.1 | C42H72O13 | 784.50 | Ginsenoside Rg3 | 829.5000; 783.4923; 621.4401 |
| 43 | 50.43 | [M + H] + | 231.1365 | 231.138 | -6.3 | C15H18O2 | 232.15 | Dehydrocostus Lactone | 231.1381; 185.1323; 165.0682; 128.0604; 105.0691 |
| 44 | 50.78 | [M-H]- | 231.1411 | 231.1391 | 8.9 | C15H20O2 | 232.15 | Costunolide | 231.1407; 213.1291 |
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