Evidence-Based Complementary and Alternative Medicine

Research Article

Screening of Biomarkers and Quality Control of Shaoyao Gancao Decoction Using UPLC-MS/MS Combined with Network Pharmacology and Molecular Docking Technology

Table 2

Positive mode for 70 compounds by UPLC-Q-TOF-MS/MS.


No.	R_t (min)	Formula	Mass (Da)	Ppm	MS/MS fragments	Identification	Source

1^d	1.48	C₇H₆O₅	170.0215	−1.9	107.0118[M + H-CH₄O₃]⁺, 125.0223[M + H-CH₂O₂]⁺, 153.0175[M + H-H₂O]⁺	Gallic acid	BS
2^c	4.46	C₂₃H₂₈O₁₂	496.1581	−0.8	197.0824[M + H-C₁₃H₁₆O₈]⁺; 161.0606[M + H-C₁₇H₂₀O₇]⁺; 151.0749[M + H-C₁₅H₂₂O₉]⁺; 133.0640[M + H-C₁₈H₂₀O₈]⁺; 121.0261[M + H-C₁₆H₂₄O₁₀]⁺	Oxypaeoniflorin	BS
3^a	4.69	C₁₅H₁₄O₆	290.079	−0.1	291.0863[M + H]⁺; 207.0648[M + H-C₄H₄O₂]⁺; 163.0431[M + H-C₆H₈O₃]⁺; 139.0380[M + H-C₈H₈O₃]⁺; 123.0432[M + H-C₈H₈O₄]⁺; 111.0429[M + H-C₉H₈O₄]⁺	Catechin	BS
4^d	6.62	C₁₀H₁₀O₄	194.0579	−1	163.0401[M + H-OCH₄]⁺, 135.0441[M + H-C₂H₄O₂]⁺, 165.0725[M + H-CH₂O]⁺	Ferulic acid	BS
5^c	7.14	C₂₃H₂₈O₁₁	480.1632	0	197.0808[M + H-C₁₃H₁₆O₇]⁺; 179.0703[M + H-C₆H₁₈O₆]⁺; 161.0592[M + H-C₁₇H₁₈O₆]⁺; 151.0752[M + H-C₁₈H₁₈O₆]⁺; 133.0647[M + H-C₁₈H₁₈O₇]⁺; 123.0803[M + H-C₁₆H₂₂O₉]⁺; 105.0336[M + H-C₁₆H₂₄O₁₀]⁺	Paeoniflorin	BS
6^c	7.14	C₂₃H₂₈O₁₁	480.1632	0	197.0808[M + H-C₁₃H₁₆O₇]⁺; 179.0703[M + H-C₁₇H₁₈O₅]⁺; 161.0592[M + H-C₁₇H₁₀O₆]⁺; 151.0752[M + H-C₁₈H₁₈O₆]⁺; 133.0647[M + H-C₁₈H₂₀O₇]⁺	Albiflorin	BS
7^c	7.14	C₁₇H₁₈O₆	318.1103	0.7	121.0653[M + H-C₁₀H₁₄O₄]⁺; 105.0698[M + H-C₁₀H₁₄O₅]⁺	Paeoniflorgenin	BS
8^c	7.14	C₂₃H₂₈O₁₁	480.1632	0	197.0808[M + H-C₁₃H₁₆O₇]⁺; 179.0703[M + H-C₁₇H₁₈O₅]⁺; 161.0592[M + H-C₁₇H₂₀O₆]⁺; 151.0752[M + H-C₁₈H₁₈O₆]⁺; 133.0647[M + H-C₁₈H₂₀O₇]⁺; 123.0803[M + H-C₁₆H₂₂O₉]⁺; 105.0336[M + H-C₁₆H₂₄O₁₀]⁺	Albiflorin R1	BS
9^a	8.11	C₂₆H₂₈O₁₄	564.1479	−1.8	565.1552[M + H]⁺; 547.1428[M + H-H₂O]⁺; 529.1343[M + H-H₄O₂]⁺; 463.1027[M + H-C₄H₆O₃]⁺; 403.0789[M + H-C₆H₁₀O₅]⁺; 391.0814[M + H-C₇H₁₀O₅]⁺; 379.0810[M + H-C₁₁H₆O₃]⁺; 361.0714[M + H-C₈H₁₂O₆]⁺; 337.0708[M + H-C₁₁H₁₆O₅]⁺; 307.0596[M + H-C₁₂H₁₈O₆]⁺	Schaftoside	GC
10^a	9.08	C₂₇H₃₂O₁₄	580.1792	−0.8	581.1865[M + H]⁺; 257.0813[M + H-C₁₅H₁₆O₈]⁺; 239.0679[M + H-C₁₂H₂₂O₁₁]⁺; 147.0438[M + H-C₁₈H₂₆O₁₂]⁺; 137.0244[M + H-C₂₂H₂₀O₁₀]⁺	Glycyrrhizin-7,4′-diglucoside	GC
11^a	9.08	C₂₇H₃₂O₁₄	580.1792	−0.8	257.0813[M + H-C₁₂H₂₀O₁₀]⁺	Narirutin	BS
12^a	9.36	C₁₅H₁₂O₄	256.0735	0.7	257.0824[M + H]⁺; 147.0441[M + H-C₆H₆O₂]⁺; 137.0238[M + H-C₈H₈O]⁺; 119.0496[M + H-C₇H₆O₃]⁺; 109.0284[M + H-C₉H₈O₂]⁺	Liquiritigenin	GC
13^a	9.52	C₂₇H₃₀O₁₄	578.1635	−1.8	579.1708[M + H]⁺; 543.1475[M + H-H₄O₂]⁺; 507.1297[M + H-C₃H₄O₂]⁺; 459.1094[M + H-C₄H₈O₄]⁺; 403.0848[M + H-C₇H₁₂O₅]⁺; 393.0941[M + H-C₁₁H₆O₃]⁺; 375.0851[M + H-C₈H₁₂O₆]⁺; 337.0717[M + H-C₁₂H₁₈O₅]⁺; 325.0703[M + H-C₁₂H₁₄O₆]⁺	Violanthin	GC
	10.59	C₃₆H₅₅NO₄	565.4131	12	566.4304[M + H]⁺; 548.4196[M + H-OH₂]⁺; 209.1654[M + H-C₂₂H₃₁NO₃]⁺; 114.0915[M + H-C₃₁H₄₈O₂]⁺	Heinsiagenin A	GC
15^d	10.69	C₄₁H₃₂O₂₆	940.1182	−0.3	455.0820[M + H-C₂₂H₁₄O₁₃]⁺, 345.0208[M + H-C₂₅H₂₄O₁₇]⁺	1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose	BS
	11.46	C₁₆H₁₂O₆	300.0634	−2.2	301.0723[M + H]⁺; 285.0395[M + H-CH₄]^+; 283.0601[M + H-H_2O]^+; 269.0439[M + H-CH₄O]^+; 259.0636[M + H-C₂H₂O]^+; 257.0436[M + H-CO₂]⁺; 250.9834[M + H-CH₆O₂]⁺; 245.0844[M + H-C₃H₄O]⁺; 211.0263[M + H-C₆H₂O]⁺; 203.0705[M + H-C₅H₆O₂]⁺; 167.0325[M + H-C₇H₂O₃]⁺; 161.0622[M + H-C₇H₈O₃]⁺; 123.0093[M + H-C₉H₆H₄]⁺; 107.0492[M + H-C₁₀H₁₀O₄]⁺	7,2′,4′-trihydroxy-3-(5-meth oxyphenyl) chromen-2-one	GC
	11.54	C₁₂H₁₆O₂	192.115	2.6	193.0872[M + H]⁺; 149.0244[M + H-C₃H₆]⁺	Cuminyl acetate	BS
18^a	11.72	C₂₁H₂₀O₁₀	432.1056	−1.8	433.2046[M + H]⁺; 271.0596[M + H-C₆H₁₀O₅]⁺; 133.0875[M + H-C₁₆H₁₂O₆]⁺	Vitexin	GC
19^c	11.74	C₃₀H₃₂O₁₅	632.1741	−1.9	301.1065[M + H-C₁₃H₁₆O₁₀]⁺; 153.0182[M + H-C₂₃H₁₈O₁₁]⁺; 133.0630[M + H-C₂₅H₂₄O₁₁]⁺; 105.0329[M + H-C₂₃H₂₈O₁₄]⁺	Galloyl paeoniflorin	BS
20^a	11.74	C₂₈H₃₄O₁₅	633.1793	0.5	153.0180[M + Na-C₂₀H₂₅O₁₂]⁺; 105.0329[M + Na-C₂₄H₂₅H₁₂]⁺	Hesperidin	BS
21^a	11.75	C₁₅H₁₂O₅	272.0685	−1	153.0187[M + H-C₇H₅O₄]⁺	Naringenin	GC
22^a	13.26	C₂₆H₃₀O₁₃	550.1686	−1.4	551.1759[M + H]⁺; 257.0805[M + H-C₁₁H₁₈O₉]⁺; 239.0696[M + H-C₁₁H₂₀O₁₀]⁺; 147.0440[M + H-C₁₇H₂₄O₁₁]⁺; 137.0224[M + H-C₁₉H₂₆O₁₀]⁺	Liquiritin apioside	GC
23^a	13.26	C₂₆H₃₀O₁₃	550.1686	−1.4	551.1759[M + H]⁺; 257.0805[M + H-C₁₁H₁₈O₉]⁺; 239.0696[M + H-C₁₁H₂₀O₁₀]⁺; 147.0440[M + H-C₁₇H₂₄O₁₁]⁺; 137.0224[M + H-C₁₉H₂₆O₁₀]⁺	Isoliquiritin apioside	GC
24^a	13.56	C₂₁H₂₂O₉	418.1264	−0.5	419.1337[M + H]⁺; 257.0813[M + H-C₆H₁₀O₅]⁺; 239.0699[M + H-C₆H₁₂O₆]⁺; 147.0435[M + H-C₁₂H₁₆O₇]⁺; 137.0226[M + H-C₁₄H₁₈O₆]⁺	Liquiritin	GC
25^a	13.56	C₂₁H₂₂O₉	418.1264	−0.5	419.1337[M + H]⁺; 257.0813[M + H-C₆H₁₀O₅]⁺; 239.0699[M + H-C₆H₁₂O₆]⁺; 147.0435[M + H-C₁₂H₁₆O₇]⁺; 137.0226[M + H-C₁₄H₁₈O₆]⁺	Isoliquiritin	GC
26^a	13.76	C₂₂H₂₂O₉	430.1264	−0.6	431.1337[M + H]⁺; 269.0809[M + H-C₆H₁₀O₅]⁺; 253.0484[M + H-C₆H₁₀O₆]⁺	Ononin	GC
27^a	13.86	C₁₆H₁₄O₅	286.0841	−0.7	287.0925[M + H]⁺; 245.0782[M + H-C₂H₂O]⁺; 193.0497[M + H-C₆H₆O]⁺; 161.0221[M + H-C₇H₁₀O₂]⁺; 147.0437[M + H-C₇H₈O₃]⁺; 121.0281[M + H-C₉H₁₀O₃]⁺; 107.0486[M + H-C₉H₈O₄]⁺	Licochalcone B	GC
28^a	14.96	C₁₆H₁₂O₅	284.0685	−0.1	285.0765[M + H]⁺; 269.0433[M + H-CH₄]⁺; 253.0504[M + H-CH₄O]⁺; 241.0484[M + H-C₂H₄O]⁺; 213.0545[M + H-C₃H₄O₂]⁺; 185.0581[M + H-C₅H₈O₂]⁺; 137.0226[M + H-C₉H₈O₂]⁺	Calycosin	GC
29^a	16.83	C₁₆H₁₄O₄	270.0892	−0.8	271.0765[M + H]⁺; 229.0868[M + H-C₂H₂O]⁺; 177.0548[M + H-C₆H₆O]⁺; 147.0429[M + H-C₇H₈O₂]⁺; 123.0433[M + H-C₉H₈O₂]⁺; 121.0285[M + H-C₉H₁₀O₂]⁺; 107.0497[M + H-C₉H₈O₃]⁺	Retro chalcone	GC
30^e	17.11	C₂₁H₂₀O₇	384.1209	−0.2	385.1291[M + H ]⁺; 367.1194[M + H-OH₂]⁺; 339.0833[M + H-C₂H₆O]⁺; 329.1375[M + H-C₃H₄O]⁺; 315.1204[M + H-C₄H₆O]⁺; 283.0630[M + H-C₅H₁₀O₂]⁺; 257.0829[M + H-C₆H₈O₃]⁺; 247.0785[M + H-C₇H₆O₃]⁺; 243.0634[M + H-C₇H₁₀O₃]⁺; 225.0554[M + H-C₉H₄O₃]⁺	Licopyranocoumarin	BS
31^c	17.52	C₃₀H₃₂O₁₂	584.1894	−1.2	585.2905[M + H]⁺; 319.1181[M + H-C₁₃H₁₄O₆]⁺; 301.1034[M + H-C₁₃H₁₆O₇]⁺; 267.0852[M + H-C₁₇H₁₈O₆]⁺; 249.0768[M + H-C₁₇H₂₀O₇]⁺; 197.0796[M + H-C₂₀H₂₀O₈]⁺; 179.0700[M + H-C₂₀H₂₂O₉]⁺; 151.0752[M + H-C₂₁H₂₂O₁₀]⁺; 133.0646[M + H-C₂₅H₂₄O₈]⁺; 123.0812[M + H-C₂₃H₂₆O₁₀]⁺; 121.0636[M + H-C₂₃H₂₈O₁₀]⁺; 105.0332[M + H-C₂₃H₂₈O₁₁]⁺	Benzoyl paeoniflorin	GC
32^b	17.58	C₄₈H₇₂O₂₁	985.4566	0.2	985.4652[M + H ]⁺; 809.4326[M + H-C₆H₈O₆]⁺; 647.3772[M + H-C₁₂H₁₈O₁₁]⁺; 615.3883[M + H-C₁₂H₁₈O₁₃]⁺; 471.3455[M + H-C₁₈H₂₆O₁₇]⁺; 453.3356[M + H-C₁₈H₂₈O₁₈]⁺	Licoricesaponin A3	GC
33^a	19.25	C₁₆H₁₂O₄	268.0735	0.7	269.0826[M + H]⁺; 253.0506[M + H-CH₄]⁺; 237.0555[M + H-CH₄O]⁺; 225.0555[M + H-C₂H₄O]⁺; 213.0925[M + H-C₃H₄O]⁺; 137.0238[M + H-C₉H₈O]⁺	Formononetin	GC
34^b	20.06	C₄₂H₆₂O₁₇	838.3987	0.9	484.3436[M + H-C₁₂H₁₆O₁₂]⁺; 469.3328[M + H-C₁₂H₁₈O₁₃]⁺; 451.3219[M + H-C₁₂H₂₀O₁₄]⁺	Licoricesaponin G2	GC
35^b	20.07	C₃₀H₄₆O₅	486.3345	−0.9	487.3432[M + H]⁺; 317.2125[M + H-C₁₀H₁₈O₂]⁺	Echinatic acid	GC
36^b	20.07	C₃₀H₄₆O₅	486.3345	−0.9	487.3432[M + H]⁺; 317.2125[M + H-C₁₀H₁₈O₂]⁺	Isoechinatic acid	GC
37^b	20.07	C₃₀H₄₆O₅	486.3345	−0.9	487.3432[M + H]⁺; 317.2125[M + H-C₁₀H₁₈O₂]⁺	Triphyllic acid	GC
	20.07	C₃₀H₄₄O₄	468.3239	0	469.3324[M + H]⁺; 451.3214[M + H-H₂O]⁺; 439.3210[M + H-CH₂O]⁺	Glabrolide	GC
39^b	21.23	C₃₀H₄₆O₄	470.3396	−0.9	471.3480[M + H]⁺; 317.2118[M + H-C₁₀H₁₈O]⁺; 235.1689[M + H-C₁₅H₂₄O₂]⁺	Glycyrrhetinic acid	GC
40^b	21.23	C₃₀H₄₆O₄	470.3396	−0.9	471.3480[M + H]⁺; 317.2118[M + H-C₁₀H₁₈O]⁺; 235.1689[M + H-C₁₅H₂₄O₂]⁺	Liquiritic acid	GC
	21.23	C₃₀H₄₆O₄	470.3396	−0.9	471.3480[M + H]⁺; 317.2118[M + H-C₁₀H₁₈O]⁺; 235.1689[M + H-C₁₅H₂₄O₂]⁺	Macedonic acid	GC
42^b	21.23	C₃₆H₅₄O₁₀	646.3717	−0.2	647.3801[M + H]⁺; 453.3372[M + H-C₆H₁₀O₇]⁺	Glycyrrhetinic acid 3-O-β-D-glucuronide	GC
43^b	21.23	C₃₀H₄₆O₄	471.3469	−0.9	471.3480[M + H]⁺; 317.211[M + H-C₁₀H₁₈O]⁺; 235.1689[M + H-C₁₅H₂₄O₂]⁺	Isomacedonic acid	GC
44^b	22.16	C₃₀H₄₈O₃	456.3604	−1.5	457.3671[M + H]⁺; 303.2310[M + H-C₁₀H₁₈O]⁺	Oleanolic acid	GC
	22.16	C₃₀H₄₈O₃	456.3604	−1.5	457.3671[M + H]⁺; 303.2310[M + H-C₁₀H₁₈O]⁺	Betulinic acid	GC
	22.16	C₃₀H₄₈O₃	456.3604	−1.5	457.3671[M + H]⁺; 303.2310[M + H-C₁₀H₁₈O]⁺	11-Deoxyglycyrrhetinic acid	GC
	22.16	C₃₀H₄₈O₃	456.3604	−1.5	457.3671[M + H]⁺; 303.2310[M + H-C₁₀H₁₈O]⁺	Glycyrrhetol	GC
48^a	23.21	C₂₀H₂₀O₆	356.12599	0.9	357.1333[M + H]⁺; 301.0710[M + H-C₄H₈]⁺; 283.0605[M + H-C₄H₁₀O]⁺; 165.0542[M + H-C₁₁H₁₂O₃]⁺; 153.0544[M + H-C₁₃H₁₆O₂]⁺; 135.0433[M + H-C₁₃H₁₈O₃]⁺; 123.0434[M + H-C₁₃H₁₄O₄]⁺	Sigmoidin B	GC
	23.21	C₂₀H₂₀O₆	356.1259	0.9	301.0710[M + H-C₃H₄O]⁺; 191.1066[M + H-C₉H₁₀O₃]⁺; 167.0698[M + H-C₁₁H₁₀O₃]⁺; 153.0544[M + H-C₁₁H₁₂O₃]⁺; 137.0592[M - H-C₁₂H₁₁O₄]⁺; 135.0433[M + H-C₁₂H₁₄O₄]⁺; 123.0434[M + H-C₁₃H₁₄O₄]⁺	Piperitol	GC
50^d	23.21	C₂₀H₂₀O₆	356.126	0.9	147.0437[M + H-C₁₁H₁₄O₄]⁺, 301.0710[M + H-C₃H₄O]⁺, 175.0385[M + H-C₁₀H₁₄O₃]⁺, 135.0433[M + H-C₁₂H₁₄O₄]⁺	Coniferyl ferulate	GC
	23.26	C₁₇H₁₄O₆	314.079	0.3	315.0872[M + H]⁺; 299.0563[M + H-CH₄]⁺; 271.0589[M + H-C₂H₄O]⁺; 257.0444[M + H-C₃H₆O]⁺; 121.0280[M + H-C₁₀H₁₀O₄]⁺	Kumatakenin	GC
52^a	23.29	C₂₁H₂₀O₆	368.1259	0	369.1341[M + H]⁺; 313.0710[M + H-C₄H₈]⁺; 285.0763[M + H-C₅H₈O]⁺; 271.0600[M + H-C₆H₁₀O]⁺; 243.0656[M + H-C₇H₁₀O₂]⁺; 227.0700[M + H-C₈H₁₂O₃]⁺	Licoarylcoumarin	GC
53^e	23.29	C₂₁H₂₀O₆	368.1259	0	369.1341[M + H]⁺; 313.0710[M + H-C₄H₈]⁺; 299.1281[M + H-C₅H₁₀]⁺; 285.0763[M + H-C₄H₄O₂]⁺; 283.0606[M + H-C₅H₁₀O]⁺; 271.0600[M + H-C₆H₁₀O]⁺; 257.0800[M + H-C₇H₁₂O]⁺; 243.0656[M + H-C₆H₆O₃]⁺; 227.0700[M + H-C₇H₁₀O₃]⁺; 209.0584[M + H-C₈H₄O₃]⁺; 205.0495[M + H-C₁₀H₁₂O₂]⁺; 181.0632[M + H-C₁₂H₁₄O₂]⁺; 135.0436[M + H-C₁₃H₁₄O₄]⁺	Glycycoumarin	GC
54^a	24.14	C₂₀H₁₈O₆	354.1103	−0.3	355.1184[M + H]⁺; 337.1076[M + H-H₂O]⁺; 245.0454[M + H-C₆H₆O₂]⁺; 243.0654[M + H-C₆H₈O₂]⁺; 229.0862[M + H-C₇H₁₀O₂]⁺; 189.0905[M + H-C₁₀H₁₄O₂]⁺; 179.0336[M + H-C₁₁H₁₂O₂]⁺; 163.0384[M + H-C₁₁H₁₂O₃]⁺; 147.0444[M + H-C₁₁H₁₂O₄]⁺	Gancaonin C	GC
55^a	24.14	C₂₀H₁₈O₆	354.1103	−0.3	355.1184[M + H]⁺; 337.1076[M + H-H₂O]⁺; 299.0556[M + H-C₃H₄O]⁺; 217.0500[M + H-C₇H₆O₃]⁺; 201.0910[M + H-C₇H₆O4]⁺; 189.0905[M + H-C₈H₆O₄]⁺; 179.0336[M + H-C₁₁H₁₂O₂]⁺; 153.0182[M + H-C₁₃H₁₄O₂]⁺; 151.0386[M + H-C₁₁H₈O₄]⁺; 123.0436[M + H-C₁₄H₁₆O₃]⁺	Licoisoflavanone	GC
56^a	24.31	C₂₁H₂₂O₄	338.1518	−0.8	339.1577[M + H]⁺; 297.1528[M + H-C₂H₂O]⁺; 271.0969[M + H-C₅H₈]⁺; 245.1195[M + H-C₆H₆O]⁺; 229.0851[M + H-C₇H₁₀O]⁺; 187.0744[M + H-C₈H₈O₃]⁺; 121.0287[M + H-C₁₄H₁₈O₂]⁺; 107.0498[M + H-C₁₄H₁₆O₃]⁺	Licochalcone A	GC
57^e	24.4	C₂₂H₂₂O₆	382.1416	−0.1	327.0862[M + H-C₄H₈]⁺; 311.0545[M + H-C₄H₈O]⁺; 299.0918[M + H-C₄H₄O₂]⁺; 297.0383[M + H-C₅H₁₀O]⁺; 295.0595[M + H-C₅H₁₂O]⁺; 283.0605[M + H-C₆H₁₂O]⁺; 163.0396[M + H-C₁₃H₁₆O₃]⁺	Glucyrin	GC
	24.57	C₂₁H₁₈O₆	366.1103	−1	367.1178[M + H]⁺; 339.1264[M + H-CO]⁺; 337.0716[M + H-CH₂O]⁺; 311.0565[M + H-C₄H₈]⁺; 297.0395[M + H-C₅H₁₀]⁺; 283.0615[M + H-C₆H₁₂]⁺; 281.0453[M + H-C₅H₁₀O]⁺; 269.0461[M + H-C₆H₁₀O]⁺; 255.0661[M + H-C₇H₁₂O]⁺	Neoglycyrol	GC
59^a	24.58	C₂₀H₁₈O₅	338.1154	−1	339.1273[M + H]⁺; 297.0762[M + H-C₂H₂O]⁺; 283.0604[M + H-C₄H₈]⁺; 271.0609[M + H-C₅H₈]⁺; 255.0670[M + H-C₅H₈O]⁺; 253.0456[M + H-C₅H₁₀O]⁺; 227.0678[M + H-C₆H₈O₂]⁺	Licoflavone C	GC
60^a	24.6	C₂₁H₂₂O₅	354.1467	−0.7	355.1467[M + H]⁺; 299.0934[M + H-C₃H₄O]⁺; 215.1055[M + H-C₇H₈O₃]⁺; 191.1081[M + H-C₉H₈O₃]⁺; 173.0974[M + H-C₉H₁₀O₄]⁺; 153.0550[M + H-C₁₃H₁₄O₂]⁺; 135.0434[M + H-C₁₂H₁₂O₄]⁺; 123.0460[M + H-C₁₄H₁₆O₃]⁺; 107.0489[M + H-C₁₄H₁₆O₄]⁺	3′-methoxyglabridin	GC
61^a	25.17	C₂₀H₂₀O₄	324.1361	−0.6	325.1362[M + H]⁺; 189.0905[M + H-C₈H₈O₂]⁺; 149.0597[M + H-C₁₁H₁₂O₂]⁺; 147.0812[M + H-C₁₁H₁₄O₂]⁺; 123.0434[M + H-C₁₃H₁₄O₂]⁺; 121.0648[M + H-C₁₂H₁₂O₃]⁺	Bavachin	GC
62^a	25.38	C₂₁H₂₀O₅	352.131	−0.9	353.1399[M + H]⁺; 325.1398[M + H-CO]⁺; 323.0944[M + H-CH₂O]⁺; 193.0485[M + H-C₁₁H₁₂O]⁺; 189.0923[M + H-C₉H₈O₃]⁺; 165.0548[M + H-C₁₂H₁₂O₂]⁺; 147.0799[M + H-C₁₂H₁₄O₃]⁺; 135.0463[M + H-C₁₃H₁₄O₃]⁺; 123.0438[M + H-C₁₃H₁₀O₄]⁺; 119.0494[M + H-C₁₃H₁₄O₄]⁺	Gancaonin G	GC
63^a	25.55	C₂₀H₁₆O₆	352.0947	−1.3	353.1023[M + H]⁺; 335.0916[M + H-H₂O]⁺; 325.1064[M + H-CO]⁺; 311.0553[M + H-C₃H₆]⁺; 295.0596[M + H-C₃H₆O]⁺; 283.0596[M + H-C₅H₁₀]⁺; 217.0489[M + H-C₇H₄O₃]⁺; 153.0176[M + H-C₁₃H₁₂O₂]⁺	Licoisoflavone B	GC
64^a	26.03	C₂₀H₁₆O₅	336.0997	−0.5	337.1053[M + H]⁺; 321.0773[M + H-CH₄]⁺; 319.0968[M + H-H₂O]⁺; 309.1153[M + H-CO]⁺; 295.0589[M + H-C₃H₆]⁺; 271.0615[M + H-C₅H₆]⁺; 267.0651[M + H-C₄H₆O]⁺; 253.0488[M + H-C₅H₈O]⁺	Glabrone	GC
	26.48	C₂₂H₂₆O₅	370.178	1	371.1853[M + H]⁺; 315.1234[M + H-C₄H₈]⁺; 303.1230[M + H-C₅H₈]⁺; 235.1331[M + H-C₈H₈O₂]⁺; 193.0861[M + H-C₁₁H₁₄O₂]⁺; 167.0703[M + H-C₁₃H₁₆O₂]⁺; 149.0596[M + H-C₁₃H₁₈O₃]⁺; 137.0602[M + H-C₁₄H₁₈O₃]⁺; 123.0442[M + H-C₁₅H₂₀O₃]⁺	Glyasperin D	BS
66^d	28.01	C₁₆H₂₂O₄	278.1518	−1	149.0237[M + H-C₈H₁₈O]⁺; 121.0290[M + H-C₉H₁₈O₂]⁺	Disobutyl phthalate	BS
67^d	28.01	C₁₆H₂₂O₄	278.1518	−1	149.0237[M + H-C₈H₁₈O]⁺; 121.0290[M + H-C₉H₁₈O₂]⁺	Dibutyl phthalate	BS
	28.53	C₁₈H₃₂O₂	280.2402	−1.4	178.9986[M + H-C₅H₁₀O₂]⁺; 151.0303[M + H-C₇H₁₄O₂]⁺; 149.1343[M + H-C₇H₁₆O₂]⁺; 141.0669[M + H-C₈H₁₄O₂]⁺; 121.1009[M + H-C₉H₁₃]⁺; 109.1069[M + H-C₈H₁₃]⁺	Linoleic acid	BS
	31.53	C₁₅H₃₀O₂	242.2246	0	243.115[M + H]⁺; 173.0611[M + H-C₅H₁₀]⁺; 143.0849[M + H-C₇H₁₆]⁺; 141.0683[M + H-C₅H₁₀O₂]⁺; 129.0689[M + H-C₈H₁₈]⁺; 115.0550[M + H-C₉H₂₀]⁺	Pentadecanoic acid	BS
	31.94	C₁₉H₃₄O₂	294.2559	−1	295.1906[M + H]⁺; 263.2330[M + H-CH₄O]⁺; 221.2332[M + H-C₃H₆O₂]⁺; 219.2069[M + H-C₃H₈O₂]⁺; 193.1241[M + H-C₅H₁₀O₂]⁺; 123.1224[M + H-C₉H₂₀O₂]⁺	Methyl linoleate

a: flavonoids, b: triterpenoids, c: monoterpenoid glycosides, d: other components, e: coumarins, indicates the first discovered component.