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Table 2 Characterization of compounds in Siwu decoction categorized formulae by UPLC-QTOF-MS/MS

From: Chemical fingerprinting and quantitative constituent analysis of Siwu decoction categorized formulae by UPLC-QTOF/MS/MS and HPLC-DAD

Peak no. TR(min) Positive ions ( m/z) Negative ions ( m/z) λmax(nm) Identification Origins
1 1.42 171 [M + H]+ 169 [M-H]-, 125 [M-HCOO]-, 97 [M-H-CO2-CO]- 216, 270 Gallic acid A, B, C, D, E
2 3.07 355 [M + H]+, 377 [M + Na]+ 353 [M-H]-, 191[M-C9H7O3]-, 179[M-C7H11O5]-, 173 [M-C9H7O3-H2O]- 326 Chlorogenic acid A, B, C, D, E
3 4.10 181 [M + H]+ 179 [M-H]-, 135 [M-HCOO]- 320, 240 Caffeic acid A, B, C, D, E
4 3.52 169 [M + H]+ 167 [M-H]-, 153 [M-CH3]-, 137 [M-OCH3]-, 123 [M-HCOO]- 290 Vanillic acid A, B, C, D, E
5 4.90 195 [M + H]+ 193 [M-H]-, 178 [M-H-CH3]-, 149 [M-H-CO2]-, 134 [M-HCOO]- 320 Ferulic acid A, B, C, D, E
6 8.90 195 [M + H]+ 193 [M-H]-, 237 [M-H + HCOO]-, 179 [M-CH3]- 310 Isoferulic acid A, B, C, D, E
7 4.68 - 153 [M-H]-, 141 [M-H-CH3]-, 109 [M-H-CO2]- 310 Protocatechuic acid A, B, C, D, E
8 9.44 - 163 [M-H]-, 117 [M-H-HCOO]-   Coumaric acid A, B
9 2.98 139 [M + H]+, 161 [M + Na]+ 137 [M-H]-, 119 [M-H-H2O]-   p-hydroxy benzoic acid A, B
10 7.02 - 121 [M-H]- 238, 272 Benzoic acid A, B
11 1.47 361 [M + H]+ 359 [M-H]-, 493 [M-H + HCOO]-, 405 [M + HCOO]-, 197 [M-H-glu]-, 179 [M-H-glu-H2O]- 210, 270 1-O-β-D- glucopyranosyl -paeonisuffrone A, B
12 1.51 517 [M + Na]+ 493 [M-H]-, 457 [M-H-2H2O]-, 443 [M-H-2H2O- CH3]-, 331 [M-2H-glu]-, 169 [M-sucrose]- 220, 270 1-O-galloylsucrose A
13 2.89 562 [M + Na]+, 383 [M + H-glu]+, 261[M + H-glu-benzoyl]+, 197[M + H-glu-benzoyl-SO2]+ 543[M-H]-, 495[M-CH2OH-H2O]-, 461[M-SO2-H2O-H]-, 341[M-SO2-C7H5O-2OH]-, 243[M-glu-benzoyl-H2O-CH3]- 232 Paeoniflorin sulfonate A, B
14 3.85 481 [M + H]+, 319 [M + H - glu]+, 197 [M + H -glu-benzoyl]+, 161 [M + H -glu-benzoyl-2H2O]+, 133 [M + H -glu-benzoyl-2H2O-CO]+ 479 [M-H]-, 525 [M + HCOO]-, 416 [M-CH2OH-CH3-H2O]-, 283[M- glu-H2O-OH]-, 177[M-glu-benzoyl-2H2O]- 233 Albiflorin A, B, C, D, E
15 4.29 - 695[M-H]-, 631[M-SO2-H]-, 525[M-galloyl-H2O]-, 519[M-benzoyl-4H2O]-, 479[M-galloyl-SO2]-, 449[M-galloyl-SO2-CO-H]- 275 Galloylpaeoniflorin sulfonate A, B
16 5.84 481 [M + H]+, 503 [M + Na]+, 397, 319, 197 479[M-H]-, 525[M + HCOO]-, 449[M-CH2OH]-, 416[M-CH2OH-CH3-H2O]-, 327[M-benzoyl-CH2OH-CH3-2H]-, 176[M-benzoyl-glu-2H2O-H]-,121[benzoyl]- 230 Paeoniflorin A, B, C, D, E
17 4.36 497 [M + H]+, 519 [M + Na]+, 381 [M + Na–pOHBA]+, 357 [M + Na–Glc]+, 323 [M + Na–aglycone]+, 271 [M + Na–C13H12O5]+ 495[M-H]-, 449[M-CH3-CH2OH-H]-, 479[M-OH]-, 327[M-p-hydroxybenzoyl-CH2OH-OH]- 235, 322 Oxypaeoniflorin A
18 3.91 481 [M + H]+, 503 [M + Na]+ 479 [M-H]-, 525[M + HCOO]-, 449[M-CH2OH]-, 327[M-benzoyl-CH2OH-OH]- 220, 275 Isopaeoniflorin / albiflorin R1 A
19 4.97 633 [M + H]+, 655 [M + Na]+, 153[galloyl + H-H2O]+ 631[M-H]-, 525[M-benzoyl-2H]-, 449[M-galloy-HCHO]- 275 Galloylpaeoniflorin A, B
20 4.87 - 939 [M-H]-, 631 [M-2galloyl-3H]-, 469 [M- 2galloyl -3H-glu]- 220, 280 Pentagalloylglucose A, B,C
21 5.20 - 623[M-H]-, 515[M-C6H5O2]-   Acteoside/isoacteoside / forsythoside A A, B
22 5.78 481[M + H]+, 319[M + H-glu]+, 197[aglycone + H]+, 179[aglycone + H-H2O]+, 161[aglycone + H-2H2O]+, 133[aglycone + H-2H2O-CO]+ 479[M-H]-, 463[M-OH]-, 341[M-benzoyl-2OH]-   Mudanpioside I A, B
23 6.67   647[M-H]-, 513[M-benzoyl-HCHO]-, 507[M-benzoyl-2H2O]-, 391[M-2benzoyl-HCHO-OH]-   Benzoypaeoniflorin sulfonate A, B
24 9.29 585[M + H]+, 607 [M + Na]+, 602[M + H2O], 463[M + H-benzoyl]+, 301[M + H-glu]+, 179[M + H-benzoyl-glu]+, 151[M + H-benzoyl-glu-CO]+ 583[M-H]-, 629[M + HCOO]- 220, 270 Benzoylpaeoniflorin A, C
25 8.09   583[M-H]-, 629[M + HCOO]- 220, 270 Isobenzoylpaeoniflorin A, B
26 4.20 - 799[M-H]-, 637[M-caffeoyl]-, 525, 479, 449   cistanoside A or jionoside A1/A2 A
27 3.66 660[M + H2O], 625[M + H-H2O]+, 341[M + H-H2O-glu-benzoyl]+, 301[M + H-H2O-2glu]+ 641[M-H]-, 687[M + HCOO]-, 611[M-CH2OH]-, 593[M-CH2OH-H2O]-, 341[maltosyl]-, 497[M-benzoyl-2H2O-4H]- 212, 277 Isomaltopaeoniflorin/6-O-β-D-glucopyranosylalbiflorin A
28 2.75 729[M + Na]+ 705[M-H]-, 495, 443, 341, 271, 193 215 Isomaltopaeoniflorin sulfonate A
29 4.14 463[M + H]+, 484[M + Na]+, 498, 301, 179 461[M-H]-, 525, 479, 449, 327 232 decaffeoyl-verbascoside A
30 5.68 363[M + H]+, 385[M + Na]+, 340, 319, 197 361[M-H]-, 407[M + HCOO]-, 311, 287 232 6-O-β-D-glucopyranosyl lactinolide A
31 1.40 687 [M + H]+ 685[M-H]-, 731 [M-H + HCOO]-, 493 [M-H-glu- HCOO]- 215, 273 Rehmannioside D A, B
32 7.18 525 [M + H]+, 207 523[M-H]-, 569 [M + HCOO]-, 407, 341, 183   Melittoside A, B
33 3.71 - 785[M-H]-, 687[M-98]- 236, 279 Echinacoside A
34 4.55   435[M + HCOO]-, 389[M-H]-, 327[M-3CH3-H2O]-, 178[M-C13H24O2]- - Rehmaionoside A/B A, B
35 4.94 - 813[M-H]-, 515[M-C6H12O4-C9H10O2-H]-, 469[M-glu-feruloyl]-   Jionoside B1/B2 A, B
36 6.51 653[M + H]+ 651[M-H]-, 505[M-rhamnosyl-H]- 276 Martynoside isomer A
37 4.98 653[M + H]+ 651[M-H]-, 445[M-ferulic acid-2CH3]-, 389[M-feruloyl-HCHO-3H2O-2H]- 235, 322 Martynoside A
38 5.52 347[M + H]+ 345[M-H]-, 391[M + HCOO]-, 183[M-gku]-, 179[M-C10H15O2]- - Rehmapicroside A,E
39 7.21 207[M + Na]+ 183[M-H]-, 165[M-H2O-H]-, 139[M-HCOO]- - Rehmapicrogenin A,E
40 3.20 459[M + H]+, 325, 163 457[M-H]-, 323 215,237 Amygdalin B
41 6.09 249[M + Na]+, 227[M + H]+, 209[M-H2O + H]+, 191[M-2H2O + H]+, 181[M-H2O-CO + H]+ 225[M-H]-, 195, 125 277 Senkyunolide J A, B, C, D,E
42 6.26 225[M + H]+, 247[M + Na]+, 207.1014[M-H2O + H]+, 189.0889[M + H-2H2O]+, 165.0890 [M + H-H2O-C3H6]+ 223[M-H]-, 205, 177 270 Senkyunolide I A, B, C, D, E
43 6.61 225[M + H]+, 247[M + Na]+, 207[M-H2O + H]+, 189[M + H-2H2O]+, 165[M + H-H2O-C3H6]+ 223[M-H]- 270 Senkyunolide H A, B, C, D, E
44 10.82 191[M + H]+, 173, 149, 135 189[M-H]-, 207[M-H + H2O]- 295, 325 E-ligustilide A, B, C, D, E
45 13.74 191[M + H]+, 173, 149, 135 - 295, 325 Z-ligustilide A, B, C, D, E
46 9.44 381[M + H]+, 426[M + 2Na]+, 191[C12H15O2]+ - 280 Z-ligustilide dimmer E-232 A, B, C, D, E
47 13.62 381[M + H]+, 426[M + 2Na]+, 191[C12H15O2]+ - 296 Z,Z-3,3,8,8-Diligustilide A, B, C, D
48 10.33 203[M + H]+, 225[M + Na]+ - - 3-butylidene-7-hydroxyphthalide A, B, C, D, E
49 8.04 189[M + H]+, 171[M-H2O + H]+, 153[M-2H2O + H]+, 117[M + 3H-H2O-CO-C2H4]+ 187[M-H]- 260, 310 E-Butylideniphthalide A, B, C, D, E
50 9.31 189[M + H]+, 161[M-CO + H]+, 133[M + H-CO-C2H4]+ 187[M-H]-, 205[M-H + H2O]- 260, 310 Z-Butylidenephthalide A, B, C, D, E
51 12.90 381[M + H]+, 426[M + H + HCOO]+, 236, 191 379[M-H]-, 424[M-H + HCOO]-, 397[M-H + H2O]- 282 Angelicide A
52 13.65 381[M + H]+, 403[M + Na]+, 426[M + 2Na]+, 191[C12H15O2]+ 379[M-H]-, 411 284 Riligustilide A
53 14.70 381[M + H]+, 403[M + Na]+, 191[C12H15O2]+ - 280 Tokinolide B A
54 12.60 381[M + H]+, 399[M + H2O + H]+, 191[C12H15O2]+ 379[M-H]-, 397[M-H + H2O]- 230, 276 Levistolide A A, B, C, D, E
55 3.01 613[M + H]+, 635[M + Na]+, 451, 433, 163, 144 611[M-H]-, 543, 353, 191 227 Hydroxysafflor yellow A B
56 4.01 625[M + H]+, 593, 481, 433, 319, 301, 197 623[M-H]-, 611, 525, 479, 395 232 Isorhamnetin-3-O-nehesperridin B
57 2.56 803[M + H]+, 789, 627, 325 801[M-H]-, 787, 593, 515, 236 230, 269, 328 6-hydroxy-keampferol −3, 6-O-7-O-glucuronide B
58 3.85 627[M + H]+, 481, 319, 197 625[M-H]-, 525, 479, 449 232 6- hydroxy-keampferol −3, 6 – O – glucoside B
59 5.13 595[M + H]+, 617[M + Na]+, 449, 287 593[M-H]-, 515, 449, 341, 193 241,265,330 Safflor yellow A B
60 7.29 303[M + H]+ 301[M-H]- 275 Queretin D
61 4.81 625[M + H]+, 317, 479 623[M-H]-, 525, 315 253, 351 Isohammetin-3-O-neohesperidoside D
62 5.25 625[M + H]+, 370, 356, 325, 317 623[M-H]-, 515, 315, 309, 279, 181 244, 332 Isohammetin-3-O-rutinoside D
63 4.40 771[M + H]+, 793[M + Na]+, 625[M + H-rha]+, 479[M + H-2rha]+, 317[M + H-3rha]+ 769[M-H]-, 525, 449, 327 253, 353 Typhaneoside D
64 12.10 287[M + H]+ 285[M-H]- 279 Keampferol D
65 5.64 317[M + H]+ 315[M-H]- 230, 273 Isohamnetin D
66 4.90 463[M + H]+, 352, 322 461[M-H]-, 285, 193 235, 323 Scutellarin E
67 6.33 447[M + H]+, 336, 352, 271 445[M-H]-, 891, 269 216, 277, 316 Baicalin E
68 7.48 461[M + H]+, 285 459[M-H]-, 919, 283 220, 273 Wogonoside E
69 8.83 271[M + H]+ 269[M-H]- 275, 322 Baicalein E
70 10.46 285[M + H]+ 283[M-H]-, 268[M-H-CH3]- 274 Wogonin E
71 7.19 461[M + H]+, 285 459[M-H]-, 283, 175 271, 310 Oroxylin-A-glucuroside E
72 10.66 315, 373, 283 313[M-H]-, 375, 285 271 6-dimethoxy-wogonin E
73 0.64 136[M + H]+ 134[M-H]-   Tetramethylpyrazine A, B, C, D, E
74 5.36 356[M + H]+, 338[M + H-H2O]+, 312[M + H-CO2]+ 354[M-H]- 239, 297 Tetrahydropalmatin C, D, E
75 4.56 342[M + H]+, 311, 193, 179 - 237, 278 Tetrahydrocolumbamine C, D
76 5.71 354[M + H]+, 376[M + Na]+, 340, 320 352[M-H]- 238, 285 Protopine C, D
77 5.26 370[M + H]+, 356[M + H-CH2]+, 327[M + H-CH3-CO]+, 326[M + H-CO2]+ 368[M-H]- 245, 330 Allocryptopine C, D, E
78 5.40 324[M + H]+, 338, 356 322[M-H]- - Tetrahydrocoptisine C, D, E
79 6.29 356[M + H]+, 207 354[M-H]- - Glaucine C, D, E
80 6.22 336[M + H]+, 207 354[M-H]- 277 Berberine C, D, E
81 6.48 366[M + H]+, 308 - 262, 332 Dehydrocorydaline C, D, E
82 5.78 368[M + H]+, 352[M + H-H2O]+ 366[M-H]- 239, 277, 331 Corydaline C, D, E
83 6.52 339[M + H]+, 357[M + H + H2O]+, 320[M-H2O] 337[M-H]- 237, 285 Jatrorrhizine C, E
84 1.44 127[M + H]+, 149[M + Na]+ 125[M-H]-, 169[M-H + HCOO]- 215, 272 5-hydroxymethyl-2-furfural (5-HMF) A