Journal of Analytical Methods in Chemistry / 2014 / Article / Tab 1 / Research Article
A Metabolomic Strategy to Screen the Prototype Components and Metabolites of Shuang-Huang-Lian Injection in Human Serum by Ultra Performance Liquid Chromatography Coupled with Quadrupole Time-of-Flight Mass Spectrometry Table 1 UPLC-Q-TOF/MS identification of the constituents in SHLI .
NO.
(min)Positive ion MS Negative ion MS Formula Identification Positive ion MS/MS Negative ion MS/MS Class 1 0.88 193.0722 191.0557 C7 H12 O6 Quinic acid 112.0521 127.0400 85.0288 Quinic acid 2 3.77 355.1033 353.0873 C16 H18 O9 Chlorogenic acid 163.0395 145.0279 135.0454 191.0549 179.0341 135.0449 Quinic acid 3 3.87 — 375.1287 C16 H24 O10 Isomer of loganic acid — 213.0765 169.0867 151.0759 Iridoid 4 3.90 623.2080 — C29 H34 O15 Isomer of suspensaside A 191.0568 149.0232 461.1674 443.1554 205.0319 Phenylethanoid glycoside 5 3.97 — 461.1659 C20 H30 O12 Forsythoside E — 315.1076 205.0718 135.0448 Phenylethanoid glycoside 6 4.20 — 375.1287 C16 H24 O10 Loganic acid — 213.0778 169.0853 151.0773 Iridoid 7 4.24 355.1023 353.0866 C16 H18 O9 3-O-Caffeoylquinic acid 163.0393 145.0286 191.0569 179.0365 Quinic acid 8 4.29 — 353.0873 C16 H18 O9 4-O-Caffeoylquinic acid — 173.0450 135.0453 Quinic acid 9 4.35 — 639.1925 C29 H36 O16 Suspensaside — 621.1841 469.1273 Phenylethanoid glycoside 10 4.43 375.1288 373.1129 C16 H22 O10 Secologanic acid 213.0749 195.0638 193.0494 149.0605 Iridoid 11 4.45 391.1255 389.1074 C16 H22 O11 Monotropein 211.0586 177.0546 151.0395 209.0455 165.0554 149.0605 Iridoid 12 4.58 — 639.1918 C29 H36 O16 Isomer of suspensaside — 445.1318 205.0318 179.0346 Phenylethanoid glycoside 13 4.72 — 403.1239 C17 H24 O11 Isomer of secoxyloganin — 241.1177 Iridoid 14 4.73 359.1348 — C16 H22 O9 Sweroside 197.0812 151.0400 — Iridoid 15 4.80 625.2124 623.1982 C29 H36 O15 Acteoside 471.1504 325.0927 163.0398 461.1671 443.1567 203.0428 Phenylethanoid glycoside 16 4.89 — 755.2399 C34 H44 O19 Forsythoside B — 593.2103 447.1500 315.1137 Phenylethanoid glycoside 17 4.93 623.1986 621.1816 C29 H34 O15 Suspensaside A 191.0571 149.0234 487.1371 469.1180 Phenylethanoid glycoside 18 5.03 625.2133 623.1970 C29 H36 O15 Forsythoside A 471.1512 325.0919 163.0398 461.1671 443.1567 205.0321 Phenylethanoid glycoside 19 5.06 405.1387 403.1236 C17 H24 O11 Secoxyloganin 243.0880 211.0612 371.0979 223.0611 Iridoid 20 5.09 — 515.1174 C25 H24 O12 3,4-Dicaffeoylquinic acid — 353.0906 191.0561 135.0446 Quinic acid 21 5.13 — 515.1174 C25 H24 O12 3,5-Dicaffeoylquinic acid — 353.0906 173.0355 135.0446 Quinic acid 22 5.21 — 519.1863 C26 H32 O11 Pinoresinol 4-O-glucoside — 357.1336 151.0398 136.0164 Lignan 23 5.30 463.0876 461.0730 C21 H18 O12 Luteolin 7-galacturonide 287.0552 269.0462 241.0493 285.0399 211.0400 113.0238 Flavonoid 24 5.32 — 447.0927 C21 H20 O11 5,6-Dihydroxy flavanone-7-O-glucuronide — 285.0399 267.0309 239.0356 Flavonoid 25 5.35 — 621.1788 C29 H34 O15 Suspensaside A — 487.1510 179.0351 Phenylethanoid glycoside 26 5.37 611.1599 609.1453 C27 H30 O16 Rutin 465.1016 303.1489 300.0253 271.0236 255.0290 Flavonoid 27 5.38 517.1344 515.1186 C25 H24 O12 4,5-Dicaffeoylquinic acid 499.1206 355.1702 337.0856 353.0866 191.0553 173.0451 Quinic acid 28 5.54 — 757.2550 C34 H46 O19 Centauroside — 525.1569 493.1695 179.0511 Iridoid 29 5.78 — 533.2020 C27 H34 O11 Phillyrin — 371.1484 356.1257 121.0295 Lignan 30 5.88 447.0925 445.0771 C21 H18 O11 Baicalin 271.0603 269.0455 241.0503 Flavonoid 31 6.01 477.1027 475.0876 C22 H19 O12 5,2′-Dihydroxy-6′-methoxyflavone-7-O-glucuronide 301.0713 443.0556 299.0546 Flavonoid 32 6.17 431.0978 429.0815 C21 H18 O10 Chrysin 7-glucuronide 255.0658 253.0505 Flavonoid 33 6.23 461.1079 459.0927 C22 H20 O11 Wogonoside 285.0767 270.0534 283.0611 268.0375 239.0345 Flavonoid 34 6.38 — 445.0779 C21 H18 O11 Norwogonin-7-O-glucuronide — 269.0422 Flavonoid 35 6.81 271.0608 269.0446 C15 H10 O5 Baicalein 271.0623 253.0498 123.0083 251.0362 223.0379 195.0447 Flavonoid 36 7.26 285.0761 283.0602 C16 H12 O5 Wogonin 270.0489 268.0377 162.9845 Flavonoid 37 7.35 255.0654 — C15 H10 O4 Chrysin 153.0173 — Flavonoid 38 7.40 285.0762 283.0601 C16 H12 O5 Isomer of wogonin 270.0489 268.0409 Flavonoid