Table 1 Identification of chemical constituents of YGMM and prototypes in cynomolgus monkeys plasma
No. | Retention time | Adduct/charge | Precursor mass | Found at mass | Mass error (ppm) | Formula | Compound name | MS/MS fragment ions (m/z) | Source | Prototypes |
|---|---|---|---|---|---|---|---|---|---|---|
1 | 0.98 | [M−H]− | 117.0193 | 117.0193 | − 0.3 | C4H6O4 | Succinic acid | 117.0910 [M−H]− | AA |  |
2a | 1.06 | [M+H]+ | 171.0290 | 171.029 | 1.3 | C7H6O5 | Gallic acid | 153.0196 [M+H–H2O]+, 135.0087 [M+H–2H2O]+, 109.026 [M+H–CO2]+ | BC, RP, LC | P |
3a | 1.85 | [M−H]− | 167.0350 | 167.0351 | 0.6 | C8H8O4 | Vanillic acid | 167.0360 [M−H]−, 123.0445 [M−H–CO2]− | AS, LC | P |
4 | 1.99 | [M−H]− | 153.0193 | 153.0195 | 0.8 | C7H6O4 | Protocatechuic acid | 109.0293 [M−H–CO2]− | RG |  |
5 | 2.01 | [M+HCOO]− | 373.1140 | 373.1141 | 0.3 | C15H20O8 | Paeonoside | 373.1300 [M+HCOO]−, 329.0862 [M+HCOO–CO2]− | RP | P |
6 | 3.06 | [M−H]− | 461.1664 | 461.1663 | − 0.4 | C20H30O12 | Forsythoside E | 461.1664 [M−H]−, 315.1104 [M−H–Rha]−, 135.0445 [M−H–Rha–Glc–H2O]− | RG | P |
7 | 3.13 | [M−H]− | 137.0244 | 137.0243 | − 0.9 | C7H6O3 | p-Hydroxybenzoicacid | 137.0241 [M−H]−, 119.0142 [M−H–H2O]− | LC | P |
8 | 3.77 | [M+HCOO]− | 533.1512 | 533.1517 | 0.9 | C21H28O13 | Lycibarbarphenylpropanoid A | 487.1468 [M−H]−, 163.0396 [M−H–2Glc]−, 119.0500 [M−H–2Glc–CO2]− | LB |  |
9 | 5.34 | [M+HCOO]− | 167.0350 | 167.0348 | − 0.8 | C7H6O2 | Benzoic acid | 167.0357 [M+HCOO]−, 123.0450 [M+HCOO–CO2]− | RP |  |
10 | 5.50 | [M−H]− | 163.0401 | 163.0401 | 0.5 | C9H8O3 | p-Coumaric acid | 163.0395 [M−H]−, 119.0499 [M−H–CO2]− | AS | P |
11a | 5.53 | [M−H]− | 367.1035 | 367.1036 | 0.3 | C17H20O9 | 3-O-Feruloylquinic acid | 193.0503 [M−H–quinic acid]−, 191.0566 [M−H–quinic acid–H2]−, 173.0488 [M−H–quinic acid–H2–H2O]−, 149.0612 [M−H–quinic acid–CO2]−, 134.0373 [M−H–quinic acid–CO2–CH3]− | AA |  |
12 | 5.72 | [M−H]− | 345.1555 | 345.1554 | − 0.3 | C16H26O8 | Rehmapicroside | 345.1166 [M−H]−, 183.1012 [M−H–Glc]− | RG | P |
13 | 7.85 | [M+HCOO]− | 533.0937 | 533.0942 | 1 | C24H22O14 | Luteolin-7-O-(6-O-malonyl-β-d-glucoside) | 533.1282 [M+HCOO]−, 487.1433 [M−H]−, 443.2878 [M−H–CO2]− | CM |  |
14a | 8.90 | [M−H]− | 223.0976 | 223.0976 | − 0.1 | C12H16O4 | Senkyunolide H | 223.0244 [M−H]−, 207.9998 [M−CH3]−, 179.1067 [M−H–CO2]− | LC | P |
15 | 9.13 | [M−H]− | 119.0502 | 119.0501 | − 1 | C8H8O | 1-Phenyl-ethanone | 119.0504 [M−H]−, 101.9300 [M−H–H2O]− | AS |  |
16 | 10.72 | [M−H]− | 387.1661 | 387.1662 | 0.4 | C18H28O9 | Tuberonic acid glucoside | 387.1659 [M−H]−, 207.1028 [M−H–Glc–H2O]−, 163.1133 [M−H–Glc–H2O–CO2]−, 119.0341 [M−H–Glc–H2O–2CO2]− | CM |  |
17 | 11.74 | [M−H]− | 225.1132 | 225.1133 | 0.2 | C12H18O4 | Chuanxiongnolide R2 | 225.1117 [M−H]−, 207.0666 [M−H–H2O]− | LC | P |
18 | 13.20 | [M−H]− | 479.1559 | 479.1555 | − 0.7 | C23H28O11 | Paeoniflorin | 327.1070 [M−H–C7H6O2]−, 121.0295 [M−H–C16H22O9]− | RP | P |
19 | 13.21 | [M+H]+ | 301.1070 | 301.1074 | 1.2 | C17H16O5 | (3R)-5,7-Dihydroxy-6-methyl-3-(4′-hydroxybenzyl)-chroman-4-one | 283.1127 [M+H–H2O]+, 151.0746 [M+H–C9H11O2]+ | PO | P |
20 | 13.21 | [M+H]+ | 463.16 | 463.1604 | 1.2 | C23H26O10 | Lactiflorin | 342.0189 [M+K–Glc]+ | RP | P |
21 | 13.23 | [M−H]− | 569.1876 | 569.1873 | − 0.5 | C26H34O14 | Torachrysone-8-O-β-d-gentiobioside | 569.1258 [M−H]−, 479.1419 [M−H–C3H6O3]−, 449.1419 [M−H–C4H8O4]− | CO |  |
22 | 13.26 | [M−H]− | 193.0506 | 193.0507 | 0.5 | C10H10O4 | Ferulic acid | 178.0272 [M−H–CH3]−, 134.0370 [M−H–CH3–CO2]− | LB, AS, LC | P |
23 | 13.82 | [M+H]+ | 595.166 | 595.1654 | − 0.6 | C27H30O15 | Emodin-8-O-β-gentiobioside | 577.1539 [M+H–H2O]+, 541.1365 [M+H–2H2O]+ | CO |  |
24 | 17.01 | [M+H]+ | 625.176 | 625.1758 | − 0.8 | C28H32O16 | Narcissoside | 625.1789 [M+H]+, 607.1656 [M+H–H2O]+, 589.1546 [M+H–2H2O]+, 571.1449 [M+H–3H2O]+ | LB, BC | P |
25a | 17.03 | [M+HCOO]− | 623.1618 | 623.1612 | − 0.9 | C27H30O14 | Kaempferitrin | 623.1593 [M+HCOO]−, 533.1302 [M+HCOO–C3H6O3]−, 503.1192 [M+HCOO–C4H8O4]−, 413.0875 [M+HCOO–Arb–H2O]−, 383.0766 [M+HCOO–2C4H8O4]− | RP | P |
26 | 19.04 | [M−H]− | 393.1191 | 393.1189 | − 0.5 | C19H22O9 | 6-Hydroxymusizin-8-O-β-d-glucoside | 393.1171 [M−H]−, 273.0750 [M−H–C4H8O4]−, 231.0660 [M−H–Glc]− | CO |  |
27 | 19.64 | [M−H]− | 563.1406 | 563.1404 | − 0.5 | C26H28O14 | Vicenin III | 473.1076 [M−H–C3H6O3]−, 443.0987 [M−H–C4H8O4]−, 383.0774 [M−H–Glc–H2O]−, 365.0665 [M−H–Glc–2H2O]−, 353.0663 [M−H–C4H8O4–C3H6O3]− | CR | P |
28 | 20.02 | [M+H]+ | 209.117 | 209.1174 | 1 | C12H16O3 | Senkyunolide G | 153.0543 [M+H–C4H8]+, 135.1182 [M+H–C4H8–H2O]+ | LC | P |
29 | 20.96 | [M−H]− | 417.1191 | 417.1189 | − 0.6 | C21H22O9 | Liquiritin | 417.1231 [M−H], 255.0658 [M−H–Glc]−, 135.0.87 [M−H–Glc–C8H8O]−, 119.0497 [M−H–Glc–C7H4O3]− | BC | P |
30 | 21.80 | [M+K]+ | 503.059 | 503.0567 | − 3.9 | C21H20O12 | Isoquercitrin | 503.1526 [M+H]+, 341.1019 [M+H–Glc]+ | BC, LB | P |
31 | 22.26 | [M+HCOO]− | 333.0616 | 333.0587 | − 8.7 | C15H12O6 | Eriodictyol | 333.1388 [M+HCOO]−, 289.1531 [M+HCOO–CO2]− | CR | P |
32 | 22.33 | [M−H]− | 449.1089 | 449.1085 | − 0.9 | C21H22O11 | Isookanin-7-O-β-diglucopyranoside | 287.0550 [M−H–Glc]−, 151.0032 [M−H–C8H8O2]−, 135.0449 [M−H–C7H7O4]− | CM | P |
33 | 24.67 | [M−H]− | 328.119 | 328.1189 | − 0.6 | C18H19NO5 | N-trans-feruloyloctopamine | 310.1071 [M−H–H2O]− | PO |  |
34a | 24.87 | [M+H]+ | 303.05 | 303.0501 | 0.7 | C15H10O7 | Quercetin | 303.0512 [M+H]+, 257.0466 [M+H–H2O–CO]+, 229.0491 [M+H–H2O–2CO]+, 201.0544 [M+H–H2O–3CO]+, 153.0188 [M+H–C8H6O3]+, 137.0244 [M+H–H2O–C8H6O3]+ | LB | P |
35a | 24.89 | [M−H]− | 609.1461 | 609.145 | − 1.8 | C27H30O16 | Rutin | 609.1426 [M−H]−, 301.0340 [M−H–Arb–Glc]− | BC | P |
36 | 24.90 | [M+H]+ | 611.161 | 611.1601 | − 1 | C27H30O16 | Kaempferol 3,7-O-di-β-d-glucopyranside | 611.1826 [M+H]+ , 303.0513 [M+H–Glc–Arb]+ | RP | P |
37 | 25.21 | [M−H]− | 461.0725 | 461.0721 | − 1 | C21H18O12 | Luteolin-7-O-glucuronide | 461.0720 [M−H]−, 285.0389 [M−H–C9H8O6]− | CM | P |
38 | 26.49 | [M−H]− | 447.0933 | 447.0928 | − 1.1 | C21H20O11 | Luteoloside | 447.0921 [M−H]−, 285.0396 [M−H–Glc]− | CM |  |
39 | 26.52 | [M+H]+ | 287.055 | 287.0552 | 0.8 | C15H10O6 | Alaternin | 287.0553 [M+H]+, 241.0492 [M+H–H2O–CO]+, 151.0191 [M+H–C8H6O2–H2]+ | CO |  |
40 | 26.79 | [M−H]− | 785.251 | 785.2502 | − 1 | C35H46O20 | Echinacoside | 785.2497 [M−H]−, 623.21289 [M−H–Glc]− | RG |  |
41 | 27.85 | [M−H]− | 893.2932 | 893.2925 | − 0.8 | C38H54O24 | Torachrysone tetraglucoside | 893.2927 [M−H]−, 245.0819 [M−H–4Glc]− | CO |  |
42 | 28.53 | [M−H]− | 187.0976 | 187.0974 | − 0.9 | C9H16O4 | Anchoicacid | 187.0973 [M−H]−, 169.0873 [M−H–H2O]−, 143.1072 [M−H–CO2]−, 125.0971 [M−H–CO2–H2O]− | AS |  |
43a | 28.71 | [M+Na]+ | 247.094 | 247.0938 | − 0.9 | C12H16O4 | Senkyunolide I | 247.0944 [M+H]+  | AS | P |
44 | 29.52 | [M−H]− | 627.1931 | 627.1924 | − 1 | C28H36O16 | Cassialactone gentiobioside | 627.1943 [M−H]−, 303.0867 [M−H–2Glc]−, 259.0975 [M−H–2Glc–CO2]− | CO |  |
45 | 30.42 | [M− H]− | 251.0561 | 251.0559 | − 0.8 | C12H12O6 | 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid carbox-ymethyl ester | 251.0554 [M−H]−, 233.0444 [M−H–H2O]−, 207.0666 [M−H–CO2]− | PO |  |
46 | 30.67 | [M−H]− | 799.2666 | 799.2659 | − 0.9 | C36H48O20 | Jionoside A1 | 799.2662 [M−H]−, 623.2191 [M−H–C10H10O3]−, 605.2081 [M−H–C10H10O3–H2O]− | RG | P |
47 | 30.75 | [M−H]− | 271.0612 | 271.0611 | − 0.2 | C15H12O5 | Naringenin chalcone | 271.0608 [M−H]−, 256.0374 [M−H–CH3]−, 228.0417 [M−H–CH3–CO2]− | CR | P |
48 | 32.33 | [M−H]− | 515.1195 | 515.1189 | − 1.2 | C25H24O12 | Isochlorogenic acid B | 515.1168 [M−H]−, 353.0859 [M−H–C9H6O3]−, 335.0768 [M−H–C9H6O3–H2O]−, 191.0548 [M−H–2C9H6O3]−, 173.0447 [M−H–2C9H6O3–H2O]− | CM, BC | P |
49a | 32.54 | [M+Cl]− | 615.1486 | 615.1482 | − 0.7 | C27H32O14 | Naringin | 579.1714 [M−H]−, 271.0606 [M−H–Arb–Glc]−, 151.0037 [M−H–Arb–Glc–C8H8O]− | CR | P |
50 | 33.19 | [M+HCOO]− | 477.1038 | 477.1011 | − 5.9 | C21H20O10 | Isovitexin | 477.1739 [M−H]−, 431.0987 [M−H–CO–H2O]−, 269.0457 [M−H–CO–H2O–Glc]− | CR | P |
51 | 33.33 | [M+H]+ | 433.113 | 433.1124 | − 1.1 | C21H20O10 | Vitexin | 271.0598 [M+H–Glc]+ | CR | P |
52 | 33.35 | [M−H]− | 431.0984 | 431.0979 | − 1.1 | C21H20O10 | Puerarin | 431.0954 [M−H]−, 269.0441 [M−H–Glc]− | BC | P |
53 | 33.52 | [M+H]+ | 221.081 | 221.081 | 0.6 | C12H12O4 | Senkyunolide E | 206.1642 [M+H–CH3]+, 165.0197 [M+H–2CO]+ | LC | P |
54 | 34.13 | [M+H]+ | 139.039 | 139.0383 | − 5 | C7H6O3 | 3,4-Dihydroxybenzaldehyde | 121.0391 [M+H–H2O]+ | AA | P |
55 | 35.89 | [M−H]− | 623.1981 | 623.1975 | − 1 | C29H36O15 | Acteoside | 623.1955 [M−H]−, 461.1654 [M−H–C9H6O3]− | RG | P |
56 | 36.04 | [M−H]− | 255.0663 | 255.0661 | − 0.8 | C15H12O4 | (+)-Pinocembrin | 135.0086 [M−H–C7H4O3]−, 119.0502 [M−H–C8H8O]− | CR |  |
57a | 37.23 | [M−H]− | 301.0718 | 301.0715 | − 0.7 | C16H14O6 | Hesperetin | 301.0711 [M−H]−, 286.0475 [M−H–CH3]−, 257.0822 [M−H–CO2]−, 151.0038 [M−H–C9H10O2]− | CR | P |
58 | 37.63 | [M+H]+ | 303.086 | 303.0863 | − 0.2 | C16H14O6 | 5,7,2′,4′-Tetrahydroxyl homoisoflavanone | 303.0866 [M+H]+, 177.0552 [M+H–C9H8O5–H2O]+ | PO |  |
59 | 37.63 | [M+H]+ | 611.197 | 611.196 | − 1.7 | C28H34O15 | Hesperidin | 465.1386 [M+H–Xyl]+, 303.0867 [M+H–Xyl–Glc]+ | CR | P |
60 | 37.79 | [M−H]− | 475.0882 | 475.0885 | 0.6 | C22H20O12 | Diosmetin 7-glucuronide | 475.0883 [M−H]−, 299.0560 [M−H–C6H8O6]−, 284.0235 [M−H–C6H8O6–CH3]− | CM |  |
61 | 37.99 | [M+H]+ | 463.123 | 463.1231 | − 0.8 | C22H22O11 | Homoplantaginin | 301.0713 [M+H–Glc]+, 286.0487 [M+H–Glc–CH3]+ | CR |  |
62 | 38.00 | [M+H]+ | 301.071 | 301.0709 | 0.9 | C16H12O6 | Hydroxygenkwanin | 286.0498 [M+H–CH3]+ | CR |  |
63 | 38.07 | [M−H]− | 299.0561 | 299.0563 | 0.5 | C16H12O6 | Diosmetin | 299.0335 [M−H]−, 284.0335 [M−H–CH3]−, 256.0381 [M−H–CH3–CO]−, 227.0363 [M−H–CH3–2CO]− | CR |  |
64 | 38.41 | [M+H]+ | 609.181 | 609.1809 | − 0.8 | C28H32O15 | Physcion diglucoside | 609.1849 [M+H]+, 463.1258 [M+H–Arb]+, 301.0716 [M+H–Arb–Glc]+ | CO |  |
65a | 38.42 | [M+H]+ | 517.134 | 517.1335 | − 1 | C25H24O12 | Isochlorogenic acid A | 163.0395 [M+H–C16H16O8–H2O]+, 145.0293 [M+H–C16H16O8–2H2O]+ | CM |  |
66 | 38.99 | [M+H]+ | 255.065 | 255.0654 | 0.9 | C15H10O4 | Chrysophanol | 209.0651 [M+H–H2O–CO]+ | CO |  |
67 | 39.02 | [M+H]+ | 435.129 | 435.1285 | − 0.3 | C21H22O10 | Prunin | 435.1298 [M+H]+, 273.0765 [M+H–Glc]+ | CR | P |
68 | 39.73 | [M+H]+ | 557.186 | 557.1859 | − 1 | C25H32O14 | Cassitoroside | 557.1876 [M+H]+, 263.0931 [M+H–Glc–Arb]+ | CO |  |
69a | 39.80 | [M−H]− | 509.1664 | 509.1618 | − 9.2 | C24H30O12 | Mudanpioside D | 509.1921 [M−H]−, 463.2204 [M−H–H2O–CO]− | RP |  |
70 | 39.90 | [M+H]+ | 314.139 | 314.1384 | − 0.9 | C18H19NO4 | N-trans-Feruloyltyramine | 177.0565 [M+H–C8H8O–NH3]+ | LB |  |
71a | 39.91 | [M+HCOO]− | 965.278 | 965.2787 | 0.7 | C39H52O25 | Cassiaside B2 | 919.2719 [M−H]−, 271.0615 [M−H–4Glc]− | CO |  |
72 | 39.97 | [M−H]− | 312.1241 | 312.1242 | 0.1 | C18H19NO4 | N-trans-feruloyltyramine | 312.1253 [M−H]−, 297.0999 [M−H–CH3]−, 190.0507 [M−H–C8H10O]−, 178.0510 [M−H–CH3–C8H8O]−, 148.0532 [M−H–CH3–C8H8O–CH2O]− | PO |  |
73 | 41.48 | [M+HCOO]− | 623.1618 | 623.1617 | 0 | C27H30O14 | Chrysophanol-1-O-β-gentiobioside | 253.0503 [M−H–2Glc]− | CO |  |
74 | 41.74 | [M+HCOO]− | 803.2251 | 803.2253 | 0.2 | C33H42O20 | Rubrofusarin triglucoside | 803.4430 [M+HCOO]−, 757.4372 [M−H]−, 595.3829 [M−H–Glc]− | CO |  |
75 | 41.93 | [M+H]+ | 597.181 | 597.1809 | − 0.8 | C27H32O15 | Emodin-1-O-β-gentiobioside | 417.1165 [M+H–Glc–H2O]+ | CO |  |
76 | 41.96 | [M−H]− | 595.1668 | 595.1663 | − 0.9 | C27H32O15 | Naringenin-6,8-di-C-glucoside | 271.0596 [M−H–2Glc]−, 256.0372 [M−H–2Glc–CH3]− | CM | P |
77 | 42.72 | [M−H]− | 637.2138 | 637.2132 | − 0.9 | C30H38O15 | Jionoside D | 637.2134 [M−H]−, 461.1664 [M−H–Arb–CH2O]− | RG |  |
78 | 43.02 | [M+H]+ | 771.416 | 771.417 | 1.1 | C39H62O15 | Ophiopogonin R | 771.2822 [M+H]+, 753.4137 [M+H–H2O]+, 591.3478 [M+H–H2O–Glc]+ | OJ |  |
79 | 43.89 | [M+H]+ | 1211.569 | 1211.5688 | − 0.3 | C56H90O28 | Typaspidoside H | 1211.5652 [M+H]+, 593.3691 [M+H–3Glc–Xyl]+, 575.3576 [M+H–3Glc–Xyl–H2O]+, 557.3466 [M+H–3Glc–Xyl–2H2O]+ | PO |  |
80 | 43.90 | [M+H]+ | 917.474 | 917.4744 | 0.4 | C45H72O19 | Polygoside A | 917.4740 [M+H]+, 899.4642 [M+H–H2O]+, 881.4608 [M+H–2H2O]+, 737.4113 [M+H–H2O–Glc]+, 719.4014 [M+H–2H2O–Glc]+, 701.3944 [M+H–2H2O–Glc–H2O]+, 593.3722 [M+H–Glc–Glc]+, 429.3003 [M+H–3Glc–H2]+, 411.2900 [M+H–3Glc–H2–H2O], 393.2793 [M+H–3Glc–H2–2H2O] | PO |  |
81 | 43.93 | [M−H]− | 1079.528 | 1079.5263 | − 1.6 | C51H84O24 | (25S)-26-O-(β-d-glucopyranosyl)-furost-5-en3β,22α,26-triol 3-O-β-d-glucopyranosyl-(1 → 2)-β-d-glucopyranosyl-(1 → 4)-β-d-gluco-pyranoside | 1079.5283 [M−H]−, 1061.5114 [M−H–H2O]−, 737.4175 [M−H–2Glc]−, 575.3614 [M−H–3Glc]−, 557.3412 [M−H–3Glc–H2O]−, 395.2946 [M−H–4Glc–H2O]−, 413.3060 [M−H–4Glc–H2O]− | PO |  |
82 | 44.05 | [M+H]+ | 567.171 | 567.1716 | 1.3 | C26H30O14 | Cassiaside B | 417.1195 [M+H–Xyl–H2O]+, 273.0756 [M+H–Xyl–Glc]+ | CO | P |
83 | 44.54 | [M+HCOO]− | 331.0823 | 331.0804 | − 5.9 | C16H14O5 | Isosakuranetin | 316.0577 [M−H–CH3]−, 298.0483 [M−H–CH3–CO]− | CR | P |
84 | 44.54 | [M+H]+ | 595.202 | 595.2015 | − 1 | C28H34O14 | Poncirin | 449.1397 [M+H–Rha]+, 287.0904 [M+H–Rha–Glc]+ | CR | P |
85 | 44.55 | [M+H]+ | 287.091 | 287.0919 | 1.7 | C16H14O5 | 5,7,4′-Trihydroxyl homoisoflavanone | 287.0923 [M+H]+, 153.0190 [M+H–C8H8O]+ | PO |  |
86 | 44.86 | [M+H]+ | 475.123 | 475.123 | − 1 | C23H22O11 | Apigenin 7-O-acetylglucoside | 475.1240 [M+H]+, 271.0595 [M+H–C8H12O6]+ | CM |  |
87 | 44.92 | [M+H]+ | 447.129 | 447.1273 | − 2.8 | C22H22O10 | Acacetin-7-O-galactoside | 285.0753 [M+H–Glc]+, 270.0526 [M+H–Glc–CH3]+, 242.0575 [M+H–Glc–CH3–CO]+, 153.0185 [M+H–Glc–C9H8O]+ | CM |  |
88 | 44.97 | [M−H]− | 1195.5753 | 1195.5749 | − 0.3 | C56H92O27 | Ophiopogonin F | 1195.5726 [M−H]−, 739.4273 [M−H–2Glc–Xyl]−, 577.3731 [M−H–2Glc–Xyl–Glc]−, 559.3653 [M−H–2Glc–Xyl–Glc–H2O]−, 415.3208 [M−H–2Glc–Xyl–2Glc]−, 397.3106 [M−H–2Glc–Xyl–2Glc–H2O]− | OJ |  |
89 | 45.25 | [M+Cl]− | 219.0066 | 219.0066 | 0 | C8H8O5 | 3-Methoxygallic acid | 201.1643 [M+Cl–H2O]−, 175.1512 [M+Cl–H2O–CO2]− | RP |  |
90 | 45.27 | [M+H]+ | 447.222 | 447.2211 | − 3 | C21H34O10 | (Z)-(1S,5R)-β-pinen-10-yl-β-vicianoside | 447.2211 [M+H]+, 285.0754 [M+H–C6H10O5]+ | RP |  |
91 | 45.54 | [M+H]+ | 507.15 | 507.149 | − 1.4 | C24H26O12 | 2-Gluco-chrysoobtusin | 345.0960 [M+H–Glc]+, 330.0747 [M+H–Glc–CH3]+, 312.0632 [M+H–Glc–CH3–H2O]+ | CO | P |
92 | 45.55 | [M+HCOO]− | 551.1406 | 551.1402 | − 0.8 | C24H26O12 | Obtusin glucoside | 551.2850 [M+HCOO]−, 389.1246 [M+HCOO–Glc]−, 374.1044 [M+HCOO-Glc-CH3]− | CO | P |
93 | 46.35 | [M+H]+ | 189.091 | 189.0909 | − 0.8 | C12H12O2 | (Z)-Butylidenephthalide | 189.0913 [M+H]+, 171.0814 [M+H–H2O]+, 133.0287 [M+H–2CO]+ | AS | P |
94a | 46.60 | [M+H]+ | 191.107 | 191.1066 | − 0.5 | C12H14O2 | Z-Ligustilide | 191.1060 [M+H]+, 149.0606 [M+H–C3H6], 135.0442 [M+H–2CO]+ | AS | P |
95 | 46.61 | [M−H]− | 207.1027 | 207.1026 | − 0.5 | C12H16O3 | Senkyunolide K | 207.1735 [M−H]−, 189.0926 [M−H–H2O]− | LC |  |
96 | 48.08 | [M−H]− | 373.1293 | 373.129 | − 0.8 | C20H22O7 | 5,6,7,3′,4′-Pentamethoxyflavanone | 373.1265 [M−H]−, 358.1054 [M−H–CH3]−, 343.0803 [M−H–2CH3]− | CR | P |
97 | 48.15 | [M+HCOO]− | 373.0929 | 373.0928 | − 0.2 | C18H16O6 | 3-Hydroxy-5,7,8-trimethoxyflavone | 373.0922 [M+HCOO]−, 358.0689 [M−H–CH3]−, 343.0458 [M−H–2CH3]−, 328.0233 [M−H–3CH3]− | CR |  |
98 | 48.57 | [M+H]+ | 315.086 | 315.0867 | 1.2 | C17H14O6 | 5,7,3′,4′-Tetramethoxyflavone | 315.0872 [M+H]+, 300.0638 [M+H–CH3]+, 271.0604 [M+H–CO2]+ | CR |  |
99a | 48.64 | [M−H]− | 203.0714 | 203.0712 | − 0.9 | C12H12O3 | Senkyunolide C | 203.0708 [M−H]−, 173.0243 [M−H–CH2O]−, 160.0164 [M−H–H2O–CO]− | AS |  |
100 | 49.07 | [M−H]− | 373.0929 | 373.0926 | − 0.9 | C19H18O8 | Casticin | 373.0934 [M−H], 358.0689 [M−H–CH3], 343.0453 [M−H–2CH3]−, 328.0220 [M−H–3CH3]−, 315.0512 [M−H–2CO]−, 300.0274 [M−H–2CO–CH3]− | CM |  |
101 | 49.09 | [M+H]+ | 331.118 | 331.1176 | 0.0 | C18H18O6 | (3R)-5,7-Dihydroxyl-6-methyl-8-methoxyl-3-(4′-hydroxylbenzyl)-chroman-4-one | 331.1179 [M+H]+, 225.0761 [M+H–C7H6O]+, 210.0539 [M+H–C7H6O–CH3]+, 107.0494 [M+H–C11H12O5]+ | PO |  |
102 | 49.10 | [M+Na]+ | 427.136 | 427.1369 | 1.2 | C21H24O8 | 5,6,7,8,3′,4′-Hexamethoxyflavanone | 427.1381 [M+Na]+, 412.1150 [M+Na–CH3]+, 397.0894 [M+Na–2CH3], 381.0973 [M+Na–CO–H2O], 263.0543 [M+Na–C10H12O2], 248.0283 [M+Na–C10H12O2–CH3], 233.0046 [M+Na–C10H12O2–2CH3] | CR |  |
103 | 49.25 | [M+H]+ | 359.113 | 359.1129 | 1.1 | C19H18O7 | 5-Hydroxy-3,6,7,8-tetramethoxyflavone | 359.1128 [M+H]+, 344.0891 [M+H–CH3]+, 326.0790 [M+H–CH3–H2O]+, 329.0661 [M+H–2CH3]+, 315.0871 [M+H–CO2]+ | CR | P |
104 | 49.31 | [M+H]+ | 403.139 | 403.1372 | -3.8 | C21H22O8 | 5,6,7,3′,4′,5′-Hexamethoxyflavone | 403.1355 [M+H]+, 388.1138 [M+H–CH3]+, 373.0892 [M+H–2CH3]+, 355.0811 [M+H–2CH3–H2O]+ | CR | P |
105 | 49.46 | [M+H]+ | 343.118 | 343.1171 | -1.6 | C19H18O6 | 5,7,8,4′-Tetramethoxyflavone | 343.1187 [M+H]+, 328.0945 [M+H–CH3]+, 325.0719 [M+H–H2O]+, 313.0719 [M+H–2CH3]+, 299.0910 [M+H–CO2]+ | CR | P |
106a | 49.67 | [M−H]− | 313.1081 | 313.1081 | -0.1 | C18H18O5 | Ophiopogonanoe B | 207.0654 [M−H–C7H6O]−, 192.0422 [M−H–C7H6O–CH3]−, 179.0654 [M−H–C7H6O–CO]− | OJ | P |
107 | 50.29 | [M−H]− | 283.0612 | 283.0611 | − 0.3 | C16H12O5 | Acacetin | 283.0565 [M−H]−, 268.0362 [M−H–CH3]−, 240.0415 [M−H–H2O–CO]− | CM |  |
108 | 50.30 | [M−H]− | 359.1136 | 359.1136 | 0 | C19H20O7 | 3-Hydroxy-5,6,7,4′-tetramethoxyflavanone | 359.1133 [M−H]−, 344.0903 [M−H–CH3]−, 329.0672 [M−H–2CH3]− | CR | P |
109 | 50.33 | [M+H]+ | 419.134 | 419.1337 | 0.1 | C21H22O9 | 3-Hydroxy-5,6,7,8,3′,4′-hexamethoxyflavone | 419.1339 [M+H]+, 404.1096 [M+H–CH3]+, 389.0872 [M+H–2CH3]+, 361.0912 [M+H–2CH3–CO]+, 343.0803 [M+H–2CH3–CO–H2O]+ | CR | P |
110 | 50.40 | [M+HCOO]− | 329.0667 | 329.066 | -2.1 | C16H12O5 | Emodin-3-methyl ether | 314.0248 [M+HCOO–CH3]−, 299.0196 [M+HCOO–2CH3]−, 271.0243 [M+HCOO–2CH3–CO]−, 243.029.3 [M+HCOO–2CH3–2CO]− | CO | P |
111 | 50.53 | [M+H]+ | 373.128 | 373.1273 | − 2.4 | C20H20O7 | Isosinensetin | 373.1265 [M+H]+, 358.1045 [M+H–CH3]+, 343.0800 [M+H–2CH3]+, 325.0715 [M+H–2CH3–H2O]+ | CR | P |
112 | 51.09 | [M+HCOO]− | 915.4595 | 915.4588 | − 0.8 | C45H72O19 | Schidigerasaponin A1 | 869.4501 [M−H]−, 737.4100 [M−H–Xyl]− | PO | P |
113 | 51.24 | [M−H]− | 925.5166 | 925.5155 | − 1.2 | C48H78O17 | Saikosaponin C | 925.5119 [M−H]−, 907.5071 [M−H–H2O]− | BC | P |
114 | 53.82 | [M−H]− | 327.1238 | 327.1238 | 0 | C19H20O5 | Lophiopogonanone B | 327.1230 [M−H]−, 205.0507 [M−H–C9H11O]− | OJ | P |
115a | 54.02 | [M−H]− | 853.4591 | 853.4596 | 0.6 | C44H70O16 | Ophiopogonin D | 853.4574 [M−H]−, 721.4158 [M−H–Xyl]−, 575.3584 [M−H–Xyl–Glc]− | OJ | P |
116 | 57.15 | [M+H]+ | 205.086 | 205.0859 | − 0.1 | C12H12O3 | Senkyunolide B | 205.1614 [M+H]+, 149.0249 [M+H–2CO]+ | AS | P |
117 | 61.37 | [M−H]− | 255.233 | 255.2319 | − 4.1 | C16H32O2 | Palmitic acid | 255.2308 [M−H]−, 237.2230 [M−H–H2O]− | LC |  |