Table 1.
Characterization of the chemical constituents in Jiang-Suan-Chu-Bi recipe (JSCBR) by ultraperformance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS).
| Peak No | tR (min) | Identification | Formula ion | Negative ion | Positive ion | Source a | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Quasi-molecular mass (Da) | Observed mass (Da) | Calculated molecular ion | ppm | Quasi- mass (Da) | Observed mass (Da) | Calculated | ppm | |||||
| 1 | 0.766 | Arginine | C6H14N4O2 | [M-H] – | 173.1044 | 173.1044 | -2.8 | [M+H] + | 175.1191 | 175.1190 | -0.6 | GC/DS/DG |
| 2 | 0.799 | Fructose | C6H12O6 | [M-H] – | 179.0566 | 179.0561 | -2.8 | — | — | — | — | DG |
| 3 | 0.804 | Pulegone | C10H16O | — | — | — | — | [M+Na] + | 175.1098 | 175.1093 | -2.9 | DS |
| 4 | 0.816 | Hypoxanthine | C5H4N4O | [M+CH3COO] – | 195.0517 | 195.0524 | 3.6 | — | — | — | — | DG |
| 5 | 0.853 | Proline | C5H9NO2 | [M-H] – | 114.0539 | 114.0561 | 19.3 | [M+H] + | 116.0694 | 116.0706 | 10.3 | GC/DG |
| 6 | 0.866 | Atractylenolide III sulfate | C15H20O6S | [M+CH3COO] – | 387.1152 | 387.1119 | -8.5 | DS | ||||
| 7 | 1.031 | Malic acid | C4H6O5 | [M-H] – | 133.0148 | 133.0142 | -4.5 | — | — | — | — | CZ |
| 8 | 1.268 | Pyroglutamic acid | C5H7NO3 | — | — | — | — | [M+H] + | 130.0499 | 130.0499 | 0 | GC/SCG |
| 9 | 1.350 | Tyrosine | C9H11NO3 | — | — | — | — | [M+H] + | 182.0794 | 182.0812 | 9.9 | GC/SCG/DG |
| 10 | 1.384 | Adenosine | C10H13N5O4 | — | — | — | — | [M+H] + | 268.1040 | 268.1040 | 0 | Dh/SCG/HB/DS/DG |
| 11 | 1.429 | Guanosine | C10H13N5O5 | [M-H] – | 282.0859 | 282.0844 | -5.3 | [M+H] + | 284.1001 | 284.0989 | -4.2 | DG |
| 12 | 1.479 | Succinic acid | C4H6O4 | [M-H] – | 117.0193 | 117.0193 | 0 | — | — | — | — | DS/SCG/DG |
| 13 | 1.483 | Guanine | C5H5N5O | — | — | — | — | [M+H] + | 152.0558 | 152.0567 | 5.9 | DG |
| 14 | 1.545 | Galloyl glucose | C13H16O10 | [M-H] – | 331.0684 | 331.0671 | -3.9 | — | — | — | — | DH |
| 15 | 1.715 | Leucine | C6H13NO2 | [M-H] – | 130.0874 | 130.0874 | 0 | [M+H] + | 132.1021 | 132.1019 | -1.5 | DG |
| 16 | 1.794 | Gallic acid | C7H6O5 | [M-H] – | 169.0146 | 169.0142 | -2.4 | [M+H] + | 171.0288 | 171.0288 | 0 | CS/DG |
| 17 | 1.976 | Gastrodine | C13H18O7 | [M+HCOO] – | 331.1037 | 331.1035 | -0.6 | — | — | — | — | SCG |
| 18 | 2.357 | Gallic acid -O-diglucoside | C19H26O15 | [M-H] – | 493.1211 | 493.1199 | -2.4 | — | — | — | — | DH |
| 19 | 3.335 | Woodorien | C14H18O9 | [M-H] – | 329.0890 | 329.0878 | -3.6 | — | — | — | — | DS |
| 20 | 3.621 | 9,10-dihydro-2-methyl-anthracen | C15H14 | — | — | — | — | [M+H] + | 195.1169 | 195.1168 | -0.5 | HZ |
| 21 | 3.870 | Codonopsine | C14H21NO4 | — | — | — | — | [M+H] + | 268.1503 | 268.1543 | 14.9 | DS |
| 22 | 4.130 | Catechin 7-O-β-D-glucopyranoside | C21H24O11 | [M-H] – | 451.1258 | 451.1246 | -2.7 | — | — | — | — | DH |
| 23 | 6.383 | Chlorogenic acid | C16H18O9 | [M-H] – | 353.0891 | 353.0878 | -3.7 | — | — | — | — | DG/HB |
| 24 | 5.080 | Tryptophan | C11H12N2O2 | [M-H] – | 203.0832 | 203.0826 | -3 | [M+H] + | 205.0952 | 205.0972 | 9.8 | DS/DG |
| 25 | 5.472 | p-Hydroxybenzyl malonic acid | C10H10O5 | [M-H] – | 209.0462 | 209.0455 | -3.3 | — | — | — | — | GC |
| 26 | 5.472 | Paeonol | C9H10O3 | [M-H] – | 165.0561 | 165.0557 | -2.4 | — | — | — | — | CS |
| 27 | 5.494 | Emodin-O-(O-acetyl)-glucopyranoside | C23H22O11 | — | — | — | — | [M+H] + | 475.1226 | 475.1235 | 1.9 | DH |
| 28 | 6.234 | (-)-epicatechin | C15H14O6 | [M-H] – | 289.0727 | 289.0718 | -3.1 | [M+H] + | 291.0850 | 291.0863 | 4.5 | DH/TFL |
| 29 | 4.478 | Neochlorogenic acid | C16H18O9 | [M-H] – | 353.0891 | 353.0878 | -3.7 | — | — | — | — | HB |
| 30 | 6.649 | digalloyl-glucoside | C27H24O18 | [M-H] – | 635.0905 | 635.0890 | -2.4 | — | — | — | — | DH |
| 31 | 6.654 | Umbelliferone | C9H6O3 | — | — | — | — | [M+H] + | 163.0381 | 163.0390 | 5.5 | Dh |
| 32 | 6.897 | Cryptochlorogenin acid | C16H18O9 | [M-H] – | 353.0891 | 353.0878 | -3.7 | [M+H] + | 355.1017 | 355.1024 | 2 | HB |
| 33 | 6.947 | 3-O-Feruloylquinic acid | C17H20O9 | [M-H] – | 367.1046 | 367.1035 | -3 | — | — | — | — | HB |
| 34 | 6.947 | Berberrubine | C19H16NO4 | [M+HCOO] – | 367.1052 | 367.1061 | 2.5 | — | — | — | — | HB |
| 35 | 7.046 | Caffeic acid | C9H8O4 | [M-H] – | 179.0357 | 179.0350 | -3.9 | [M+H] + | 181.0484 | 181.0495 | 6.1 | DG |
| 36 | 7.212 | Vanillic acid | C8H8O4 | [M-H] – | 167.0354 | 167.0350 | -2.4 | [M+H] + | 169.0490 | 169.0495 | 3 | DG/DS/SCG |
| 37 | 7.267 | O-(O-methoxyphenoxy) phenol | C13H12O3 | — | — | — | — | [M+H] + | 217.0871 | 217.0859 | -5.5 | DS |
| 38 | 8.223 | Isomer of liquiritin-O-glucoside | C32H40O18 | [M-H] – | 711.2143 | 711.2142 | -0.1 | — | — | — | — | GC |
| 39 | 8.510 | (+)-Catechin | C15H14O6 | [M-H] – | 289.0727 | 289.0718 | -3.1 | [M+H] + | 291.0850 | 291.0859 | 4.5 | DG/DH/TFL |
| 40 | 8.643 | (p-Hydroxybenzul)-6,7-dihydroxy- | C23H29NO8 | — | — | — | — | [M+H] + | 448.1957 | 448.1966 | 2 | HB |
| N-metylterahydroisoquinoline-7-O- | ||||||||||||
| β-D-glucopyranoside | ||||||||||||
| 41 | 8.659 | 7-O-Glucoptranoside of 1-(p-hydroxy | C23H30NO8 | — | — | — | — | [M+H]+ | 449.2013 | 449.2044 | 6.9 | HB |
| benzyl)-6,7-dihydroxy-N-methylisoquinoline | ||||||||||||
| 42 | 8.703 | Kaempferol-3-O-rutinose | C27H30O15 | [M-H] – | 593.1541 | 593.1512 | -4.9 | — | — | — | — | DG |
| 43 | 8.803 | Phellodendrine | C20H24NO4 | [M+CI] – | 376.1331 | 376.1321 | -2.7 | — | — | — | — | HB |
| 44 | 9.035 | Hexyl-β-D-glucoside sulfate | C12H24O9S | [M+CH3COO] – | 403.1250 | 403.1280 | 7.4 | — | — | — | — | DS |
| 45 | 9.057 | Apigenin-6,8-di-C-β-D-glucopyranoside | C27H30O15 | — | — | — | — | [M+H]+ | 595.1645 | 595.1657 | 2 | GC |
| 46 | 9.140 | Tetrehydropalmatrubine | C20H23NO4 | [M-H] – | 340.1497 | 340.1554 | 16.8 | [M+H]+ | 342.1690 | 342.1700 | 2.9 | HB |
| 47 | 9.233 | Amurenlaetone B | C17H20O9 | [M-H] – | 367.1045 | 367.1035 | -2.7 | — | — | — | — | HB |
| 48 | 9.538 | 1-O-galloyl-2-O-cinnamoyl-β-D-glucose | C22H22O11 | — | — | — | — | [M+H] + | 463.1225 | 463.1235 | 2.2 | DH |
| 49 | 9.797 | Albiflorin | C23H28O11 | [M+HCOO] – | 525.1634 | 525.1614 | -3.8 | — | — | — | — | CS/DG |
| 50 | 9.797 | Benzoylpaeoniflorin | C24H24O10 | [M+HCOO] – | 517.1324 | 517.1351 | 5.2 | — | — | — | — | DG |
| 51 | 10.151 | 4-Hydroxy-3-methyl-acetophenone | C9H10O2 | — | — | — | — | [M+H] + | 151.0740 | 151.0754 | 9.3 | CS/Dh |
| 52 | 10.350 | Isoliensinine | C19H23NO3 | [M-H] – | 312.1613 | 312.1605 | -2.6 | [M+H] + | 314.1743 | 314.1751 | 2.5 | HB |
| 53 | 10.592 | Galloylpaeoniflorin | C34H28O22 | [M-H] – | 787.1008 | 787.0999 | -1.1 | — | — | — | — | CS |
| 54 | 10.625 | Cyclohexanecarboxylic acid | C17H20O9 | — | — | — | — | [M+H] + | 369.1165 | 369.1180 | 4.1 | HB |
| 55 | 10.830 | Astragaloside V/VI/VII | C26H28O13 | — | — | — | — | [M+H] + | 549.1595 | 549.1603 | 1.5 | DG |
| 56 b | 10.973 | Ferulic acid | C10H10O4 | [M-H] – | 193.0510 | 193.0506 | -2.1 | [M+H] + | 195.0644 | 195.0652 | 4.1 | DG/Dh/HB/DS |
| 57 b | 10.975 | Polydatin | C20H22O8 | [M-H] – | 389.1258 | 389.1242 | -4.1 | — | — | — | — | HZ |
| 55 | 10.830 | Astragaloside V/VI/VII | C26H28O13 | — | — | — | — | [M+H] + | 549.1595 | 549.1603 | 1.5 | DG |
| 56 b | 10.973 | Ferulic acid | C10H10O4 | [M-H] – | 193.0510 | 193.0506 | -2.1 | [M+H] + | 195.0644 | 195.0652 | 4.1 | DG/Dh/HB/DS |
| 57 b | 10.975 | Polydatin | C20H22O8 | [M-H] – | 389.1258 | 389.1242 | -4.1 | — | — | — | — | HZ |
| 58 | 11.029 | Atractylenolide III | C15H20O3 | — | — | — | — | [M+H] + | 249.1469 | 249.1485 | 6.4 | CZ/DS |
| 59 | 11.404 | Raffinose | C18H32O16 | [M+HCOO] – | 549.1632 | 549.1672 | 7.3 | — | — | — | — | DS |
| 60 b | 11.470 | Astilbin | C21H22O11 | [M-H] – | 449.1109 | 449.1089 | -4.5 | [M+H] + | 451.1228 | 451.1235 | 1.6 | TFL |
| 61 | 11.570 | Cinnamic acid | C9H8O2 | [M-H] – | 147.0450 | 147.0452 | 1.4 | [M+H] + | 149.0588 | 149.0597 | 6 | SCG |
| 62 | 11.725 | Liquiritigenin | C15H12O4 | — | — | — | — | [M+H] + | 257.0800 | 257.0808 | 3.1 | GC |
| 63 | 11.818 | (+/-)-8-(4-Hydroxy-3-methoxyphenyl)- | C27H36O13 | [M-H] – | 567.2095 | 567.2083 | -2.1 | — | — | — | — | HB |
| 6,7-bis(hydroxymethyl)-3-methoxy-5,6, | ||||||||||||
| 7,8-tetrahydro-2-naphthalenyl-β-D- | ||||||||||||
| glucopyranoside | ||||||||||||
| 64 | 12.017 | Ferulic acid-1-O-glucoside | C16H20O9 | [M-H] – | 355.1047 | 355.1035 | -3.4 | — | — | — | — | DH |
| 65 | 12.166 | Galloylpaeoniflorinb | C30H32O15 | [M-H] – | 631.1678 | 631.1668 | -1.6 | — | — | — | — | DG |
| 66 | 12.289 | Taxifolin | C15H12O7 | — | — | — | — | [M+H] + | 305.0645 | 305.0656 | 3.6 | TFL |
| 67 | 12.769 | Galloyl cinnamoyl-glucose | C22H22O11 | — | — | — | — | [M+H] + | 463.1229 | 463.1235 | 1.3 | DH |
| 68 | 13.078 | Quercitrin | C21H20O11 | [M-H] – | 447.0944 | 447.0933 | -2.5 | — | — | — | — | TFL |
| 69 | 13.084 | Oxidized jatrorrhizine | C20H17NO5 | — | — | — | — | [M+H] + | 352.1169 | 352.1179 | 2.8 | HB |
| 70 | 13.160 | Laccaic acid D-O-glucose | C22H20O12 | [M-H] – | 475.0897 | 475.0882 | -3.2 | — | — | — | — | DH |
| 71 | 13.283 | Isomer of liquiritin apioside | C25H24O11 | — | — | — | — | [M+H] + | 501.1400 | 501.1391 | -1.8 | GC |
| 72 | 13.310 | Engeletin | C21H22O10 | [M-H] – | 433.1152 | 433.1140 | -2.8 | — | — | — | — | TFL |
| 73 | 13.343 | Procyanidine/isomer | C16H20O9 | [M-H] – | 355.1047 | 355.1035 | -3.4 | — | — | — | — | DH |
| 74 | 13.359 | Resveratrol-4-O-β-D-(2′-O-galloyl)- | C27H26O12 | [M-H] – | 541.1367 | 541.1351 | -3 | — | — | — | — | DH |
| glucopyranoside or resveratrol-4-O-β- | ||||||||||||
| D-(6′-O-galloyl)-glucopyranoside | ||||||||||||
| 75 | 13.558 | Dactylorhin A | C40H56O22 | [M-H] – | 887.3196 | 887.3190 | -0.7 | — | — | — | — | SCG |
| 76 | 13.581 | Columbianetin | C14H14O4 | — | — | — | — | [M+H] + | 247.0956 | 247.0965 | 3.6 | Dh |
| 77 | 13.790 | Azelaic acid | C9H16O4 | [M-H] – | 187.0982 | 187.0976 | -3.2 | — | — | — | — | DS |
| 78 | 13.989 | (6aR, 11aR)-3-hydroxy-9, 10-dimethoxy- | C25H24O12 | [M-H] – | 515.1209 | 515.1195 | -2.7 | — | — | — | — | DG |
| pterocarpan-3-O-β-D-glc-6′′-O-malonate | ||||||||||||
| 79 b | 14.394 | Paeoniflorin | C23H28O11 | — | — | — | — | [M+H] + | 481.1570 | 481.1704 | 27.8 | CS |
| 80 | 14.510 | 3-methoxy-4-hydroxyphenylethanol | C9H12O3 | — | — | — | — | [M+Na] + | 191.0692 | 191.0679 | -6.8 | SCG |
| 81 b | 14.718 | Atractylodin | C13H10O | [M+HCOO] – | 227.0721 | 227.0714 | -3.1 | — | — | — | — | CZ |
| 82 | 14.990 | Aloe-emodin-8-O-β-D-glucopyranoside | C21H20O10 | — | — | — | — | [M+Na] + | 455.0948 | 455.0949 | 0.2 | DH |
| 83 | 15.182 | 1-O-galloyl-2-O-cinnamoyl-β-D-glucose | C22H22O11 | [M-H] – | 461.1105 | 461.1089 | -3.5 | — | — | — | — | DH |
| 84 b | 15.265 | Liquiritin | C21H22O9 | [M-H] – | 417.1157 | 417.1191 | 8.2 | [M+H] + | 419.1332 | 419.1337 | 1.2 | GC |
| 85 | 15.281 | Acetyl-liquiritin/isoliquiritin | C23H24O10 | [M-H] – | 459.1306 | 459.1297 | -2 | — | — | — | — | GC |
| 86 | 15.935 | Ononin | C22H22O9 | — | — | — | — | [M+H] + | 431.1306 | 431.1337 | 7.2 | DG/GC |
| 87 | 16.160 | Licorice glycoside B | C35H36O15 | [M-H] – | 695.1989 | 695.1981 | -1.2 | — | GC | |||
| 88 | 16.482 | Hexyl-b-D-glucopyranosyl-(1/6)-β-D- | C18H34O11 | — | — | — | — | [M+H] + | 427.2146 | 427.2174 | 6.8 | DS |
| glucopyranoside | ||||||||||||
| 89 | 16.524 | Militarine | C34H46O17 | [M-H] – | 725.2670 | 725.26662 | -1.1 | — | — | — | — | SCG |
| 90 | 16.988 | Cinnamic-O-galloyl-glucoside | C22H22O11 | [M-H] – | 461.1104 | 461.1089 | -3.3 | — | — | — | — | DH |
| 91 | 18.181 | Isoengeletin | C21H21O10 | [M-H] – | 432.1029 | 432.1062 | 7.6 | — | — | — | — | TFL |
| 92 | 18.222 | Senkyunolide H | C12H16O4 | — | — | — | — | [M+Na] + | 247.0958 | 247.0941 | -6.9 | DG |
| 93 b | 18.413 | Chrysophanol | C15H10O4 | [M-H] – | 253.0509 | 253.0506 | -1.2 | [M+H] + | 255.0642 | 255.0652 | 3.9 | DH/SCG |
| 94 b | 18.520 | Aloe-emodin | C15H10O5 | — | — | — | — | [M+H] + | 271.0596 | 271.0601 | 1.8 | DH |
| 95 | 19.291 | 22-Acetoxyl licorice-saponin G2 | C44H64O19 | [M-H] – | 895.3978 | 895.3969 | -1 | — | — | — | — | GC |
| 96 | 19.556 | 22-Hydroxy-licorice-saponin G2 | C42H62O18 | [M-H] – | 853.3871 | 853.3863 | -0.9 | — | — | — | — | GC |
| 97 | 20.269 | Licorice-saponin A3 (or isomer) | C48H72O21 | [M-H] – | 983.4492 | 983.4493 | 0.1 | — | — | — | — | GC |
| 98 | 20.551 | Calycosin-7-O-β-D-glucoside | C22H22O10 | [M-H] – | 445.1148 | 445.1140 | -1.8 | — | — | — | — | DG/GC |
| 99 | 20.608 | N-Methylcanadine | C21H24NO4 | — | — | — | — | [M+Na] + | 377.1591 | 377.1598 | 1.9 | HB |
| 100 b | 20.857 | Physcion | C16H12O5 | [M-H] – | 283.0619 | 283.0612 | -2.5 | [M+H] + | 285.0751 | 285.0757 | 2.1 | DH/SCG |
| 101 | 20.865 | 22β-Acetoxyl-glycyrrhizin | C44H64O18 | [M-H] – | 879.4027 | 879.4020 | -0.8 | — | — | — | — | GC |
| 102 | 21.130 | Uralsaponin E | C42H60O17 | [M-H] – | 835.3799 | 835.3758 | -4.9 | — | — | — | — | GC |
| 103 | 21.313 | Uralsaponin U/Uralsaponin N | C42H62O17 | [M-H] – | 837.3922 | 837.3914 | -1 | — | — | — | — | GC |
| 104 | 21.470 | (6aR, 11aR)-3-Hydroxy-9, 10- | C17H16O5 | — | — | — | — | [M+H] + | 301.1070 | 301.1071 | 0.3 | DG |
| dimethoxypterocarpan | ||||||||||||
| 105 | 21.719 | Phellodenol D | C17H18O5 | — | — | — | — | [M+H] + | 303.1230 | 303.1227 | -1 | HB |
| 106 | 21.876 | Shancigusin H | C49H62O23 | [M-H] – | 1017.3613 | 1017.3609 | -0.4 | — | — | — | — | SCG |
| 107 | 22.307 | Laccaic acid D-8-O-(6′-O-cinnamoyl)- | C31H26O13 | [M-H] – | 605.1307 | 605.1301 | -1 | — | — | — | — | DH |
| glucopyranoside | ||||||||||||
| 108 | 22.539 | (6R, 9S)-3-Oxo-α-ionol-β-D- | C19H30O10S | [M-H] – | 449.1469 | 449.1487 | 4 | — | — | — | — | DS |
| glucopyranoside sulfate | ||||||||||||
| 109 | 22.597 | Bicyclo [3.1.0] hexan-3-one | C12H18O2 | — | — | — | — | [M+H] + | 195.1366 | 195.1380 | 7.2 | Dh |
| 110 | 22.920 | Licorice-saponin G2 | C42H62O17 | [M-H] – | 837.3932 | 837.3914 | −2.1 | — | — | — | — | GC |
| 111 | 23.244 | (+) N-methylcorydine | C21H26NO4 | — | — | — | — | [M+Na] + | 379.1740 | 379.1754 | 3.7 | HB |
| 112 | 24.014 | 22β-Acetoxy-licorice-saponin B2 | C44H66O17 | [M-H] – | 865.4229 | 865.4227 | −0.2 | — | — | — | — | GC |
| 113 | 24.279 | Macedonoside C | C42H62O16 | [M-H] – | 821.3972 | 821.3965 | −0.9 | — | — | — | — | GC |
| 114 | 24.487 | Obaculactone | C26H30O8 | — | — | — | — | [M+H] + | 471.2009 | 471.2013 | 0.8 | HB |
| 115 b | 24.676 | Rhein | C15H8O6 | [M-H] – | 283.0258 | 283.0248 | −3.5 | [M+H] + | 285.0390 | 285.0394 | 1.4 | DH |
| 116 | 24.702 | Glycyrrhetic acid | C30H46O4 | — | — | — | — | [M+H] + | 471.3467 | 471.3469 | 0.4 | GC |
| 117 | 25.588 | Glycyrflavoside C | C42H64O15 | [M-H] – | 807.4180 | 807.4172 | −1 | — | — | — | — | GC |
| 118 | 25.614 | trans-Resveratrol | C14H12O3 | — | — | — | — | [M+H] + | 229.0857 | 229.0859 | 0.9 | TFL/HZ |
| 119 b | 25.869 | Glycyrrhizic acid | C42H62O16 | [M-H] – | 821.3975 | 821.3965 | −1.2 | — | — | — | — | GC |
| 120 | 27.652 | Phytosphingosine | C18H39NO3 | — | — | — | — | [M+H] + | 318.2991 | 318.3003 | 3.8 | DG |
| 121 | 28.829 | Octanal | C8H16O | — | — | — | — | [M+H] + | 129.1266 | 129.1274 | 6.2 | DS/Dh |
| 122 b | 29.448 | Emodin | C15H10O5 | [M-H] – | 269.0465 | 269.0455 | −3.7 | [M+H] + | 271.0596 | 271.0601 | 1.8 | DS/DH/SCG/HZ |
| 123 | 29.448 | Z-11-hexadecenoic acid | C16H30O2 | [M+CH3COO] – | 313.2393 | 313.2384 | −2.9 | — | — | — | — | Dh |
| 124 | 29.458 | 2, 6-dimethoxy-4-(2’-propenyl) phenol | C11H14O3 | — | — | — | — | [M+H] + | 195.1016 | 195.1016 | 0 | DS |
| 125 | 29.889 | Ligustilide | C12H14O2 | — | — | — | — | [M+H] + | 191.1063 | 191.1067 | 2.1 | DG |
| 126 b | 30.254 | Osthole | C15H16O3 | — | — | — | — | [M+H] + | 245.1173 | 245.1172 | −0.4 | DG/Dh |
| 127 b | 31.116 | Columbianadin | C19H20O5 | — | — | — | — | [M+H] + | 329.1387 | 329.1384 | −0.9 | Dh |
| 128 | 31.271 | 9-Tetradecenoic acid | C14H26O2 | [M+CH3COO] – | 285.2081 | 285.2071 | −3.5 | — | — | — | — | Dh |
| 129 | 31.652 | (E)-2-Hexenyl-β-D-glucopyranosyl- | C18H32O11 | [M-H] – | 423.1860 | 423.1872 | 2.8 | — | — | — | — | DS |
| (1/2)-β-D-glucopyranoside | ||||||||||||
| 130 | 31.917 | α-Selinene | C14H20 | [M+HCOO] – | 233.1554 | 233.1547 | −3 | — | — | — | — | CZ |
| 131 | 33.353 | Dibutylphthalat | C16H22O4 | — | — | — | — | [M+H] + | 279.1598 | 279.1591 | −2.5 | HZ |
| 132 | 34.563 | Citronellyl acetate | C12H22O2 | — | — | — | — | [M+H] + | 199.1698 | 199.1693 | −2.5 | CZ |
| 133 | 34.646 | Litcubine | C19H22NO4 | — | — | — | — | [M+H] + | 329.1605 | 329.1622 | 5.2 | HB |
| 134 b | 34.834 | Oleanolic acid | C30H48O3 | [M-H] – | 455.3532 | 455.3531 | −0.2 | — | — | — | — | WLX |
| 135 | 35.546 | Tetradecanoic acid | C14H28O2 | [M-H] – | 227.2022 | 227.2017 | −2.2 | — | — | — | — | DS |
| 136 | 35.624 | 1,2-Benzenedicarboxylic acid | C24H38O4 | — | — | — | — | [M+H] + | 391.2852 | 391.2843 | −2.3 | DS |
| diisooctyl ester | ||||||||||||
| 137 | 36.192 | Linoleate | C18H32O2 | [M-H] – | 279.2340 | 279.2330 | −3.6 | — | — | — | — | DG |
| 138 | 36.325 | Octadecanoic acid | C18H36O2 | [M-H] – | 283.2650 | 283.2643 | −2.5 | — | — | — | — | DG |
| 139 | 37.170 | Hexadecanoic acid | C16H32O2 | [M-H] – | 255.2340 | 255.2330 | −3.9 | — | — | — | — | DS/DG/Dh/SCG |
a TFL, Smilacis Glabrae Rhizome; CS, Paeoniae Radix Rubra; HZ, Polygoni Cuspidati Rhizoma et Radix; SCG, Cremastrae Pseudobulbus; DH, Rhei Radix et Rhizoma; WLX, Clematidis Radix et Rhizome; Dh, Angelicae Pubescentis Radix; HB, Phellodendri Chinensis Cortex;CZ, Atractylodis Rhizome; GC, Glycyrrhizae Radix et Rhizome; DS, Codonopsis Radix; DG, Angelicae Sinensis Radix.
b Components identified with reference compounds comparison.