Table 2.

Information of the identified compounds from Zixue Powder by UPLC-Q-TOF-MS.

No.	Compounds	Formula	tR (min)	Quasi-molecular ion/adduct ion	Measured mass (MW)	Calculated mass (MW)	Error (ppm)	Fragment ions (m/z)	Source
1	Mokko lactone	C15H20O2	1.54	[M+H]+	232.1459	232.1463	−1.7	189.0972, 161.0955	MX
2*	D-(+)-sucrose	C12H22O11	1.86	[M+Na]+	342.1156	342.1162	−1.7	277.0887, 203.0519, 185.0409	XS
3	Fukiic acid	C11H12O8	3.74	[M+Na]+	272.0522	272.0532	−3.6	209.0433, 191.0329, 163.0381, 135.0424	SM
4	Cimidahurinie	C14H20O8	4.61	[M+Na]+	316.1153	316.1158	−1.6	177.0534, 127.0314	SM
5	Piscidic acid	C11H12O7	4.67	[M−H]–	256.0572	256.0580	−4.1	183.0668, 147.0428, 119.0478, 91.0526	SM
6	Ningpogenin	C9H14O3	4.68	[M−H]–	170.0931	170.0943	−5.9	107.0477, 91.0526, 77.0368	XS
7*	Harpagide	C15H24O10	4.73	[M+Na]+	364.1358	364.1370	−3.0	279.0926, 167.0695, 135.0429, 123.0426	XS
8	4-Methoxycinnamic acid	C10H10O3	4.97	[M+NH4]+	178.0621	178.0630	−4.8	165.0545, 119.0475	XS
9	Verbascoside	C29H36O15	6.80	[M+Na]+	624.2063	624.2054	1.4	569.1922, 485.1601, 279.0928, 201.0454	XS
10	Shomaside B	C27H30O15	7.04	[M+H]+	594.1564	594.1585	−3.6	577.1509, 457.1156, 273.0752, 163.0377	SM
11*	Liquiritin apioside	C26H30O13	8.33	[M+Na]+	550.1681	550.1686	−0.9	413.1201, 163.0381	GC
12*	Liquiritin	C21H22O9	8.43	[M+Na]+	418.1261	418.1264	−0.7	257.0808, 239.0697, 163.0379, 137.0224	GC
13	Prim-O-glucosylcimifugin	C22H28O11	8.60	[M+H]+	468.1628	468.1632	−0.7	451.1621, 409.1106, 307.1171	SM
14*	Agarotetrol	C17H18O6	8.64	[M+H]+	318.1100	318.1103	−0.3	301.0944, 283.0865, 255.0901, 227.5403	CX
15	Cimicifugamide	C25H31NO10	8.67	[M+H]+	505.1946	505.1948	−0.4	407.0903, 255.1011	SM
16	Sophoraflavone B	C21H20O9	8.86	[M+H]+	416.1097	416.1107	−2.5	255.0645, 133.0839, 89.0578	GC
17*	Isoferulic acid	C10H10O4	9.00	[M+H]+	194.0571	194.0579	−3.9	177.0539, 149.0589, 134.0351, 105.0317	XS
18	Sibirioside A	C21H28O12	9.14	[M+Na]+	472.1559	472.1581	−4.4	333.0943, 273.0753, 131.0481	XS
19	Isoliquiritin apioside	C26H30O13	9.31	[M+H]+	550.1684	550.1686	−0.2	429.2017, 417.1950, 255.1152, 135.0328	GC
20*	Angoroside C	C36H48O19	9.62	[M+Na]+	784.2805	784.2790	1.9	507.1853, 339.1065, 177.0539	XS
21*	Neoisoliquritin	C26H30O13	9.81	[M+H]+	550.1684	550.1686	−0.4	419.1330, 257.0802, 147.0434	GC
22*	Cimicifugin	C16H18O6	9.88	[M+H]+	306.1099	306.1103	−1.3	273.0752, 259.0595, 235.0594	SM
23	8-O-Feruloylharpagide	C25H32O13	10.07	[M+Na]+	540.1863	540.1843	3.6	419.1330, 285.0737, 249.0372, 137.0221	XS
24	Neoliquiritin isomer	C21H22O9	10.11	[M+H]+	418.1260	418.1264	−0.9	257.0805, 239.0691, 177.0535, 137.0222	GC
25*	Angoroside C isomer	C36H48O19	10.13	[M+Na]+	784.2792	784.2790	0.3	661.2090, 419.1330, 339.1094, 177.0535	XS
26	Ononin	C22H22O9	10.41	[M−H]–	430.1263	430.1264	−0.1	291.0618, 269.0806, 97.0268	GC
27	Licochalcone B	C16H14O5	10.61	[M+H]+	286.0836	286.0841	−1.8	257.0805, 163.0384, 137.0222, 111.0425	GC
28*	Liquiritigenin	C15H12O4	10.64	[M−H]–	256.0733	256.0736	−1.0	163.0384, 137.0222, 119.0477	GC
29	Cimicifugic acid E	C21H20O10	11.08	[M+Na]+	432.1046	432.1057	−2.3	283.0860, 177.0534, 137.0585	SM
30	Norcimifugin	C15H16O6	11.72	[M+H]+	292.0941	292.0947	−2.0	257.0800, 233.0447, 137.0587	SM
31	Daidzein	C15H10O4	12.15	[M+H]+	254.0574	254.0579	−2.1	149.0585, 137.0212, 121.0296	GC
32*	trans-Cinnamic acid	C9H8O2	12.36	[M+H]+	148.0523	148.0524	−0.8	131.0479, 103.0524, 77.0365	XS
33	Medicarpin	C16H14O4	12.49	[M+H]+	270.0882	270.0892	−3.6	229.0845, 163.0741, 107.0483	GC
34	(23R,24S)-25-O-acetyl-ciminol-3-O-β-D-xylopyranoside	C37H58O10	12.50	[M+Na]+	662.4034	662.4030	8.7	535.2902, 527.2986, 185.1321	SM
35	Alantolactone	C15H20O2	13.81	[M+H]+	232.1458	232.1463	−2.4	187.1474, 161.0592, 149.0979	MX
36*	Isoliquiritigenin	C15H12O4	14.02	[M+H]+	256.0733	256.0736	−1.1	239.0695, 163.0374, 137.0220, 119.0477	GC
37*	Harpagoside	C24H30O11	14.42	[M+Na]+	494.1788	494.1788	−0.1	369.1153, 327.1224, 149.0588	XS
38	6-Methoxy-2-[2- (3′-methoxy-4′-hydroxyphenyl) ethyl] chromone	C19H18O5	14.44	[M+H]+	326.1151	326.1154	−1.1	187.0782, 149.0588, 121.0632	CX
39	2′-O-Acetyl-cimicifugoside H-1	C37H54O10	14.57	[M+H]+	658.3695	658.3717	−3.3	521.2921, 469.3361, 261.1303	SM
40*	Formononetin	C16H12O4	15.50	[M+H]+	268.0732	268.0736	−1.4	253.0500, 237.0542, 107.0473	GC
41	Cimicifugoside H2	C35H54O10	15.64	[M+H]+	634.3714	634.3717	−0.4	481.2959, 469.3310, 161.0954	SM
42	Isoalantolactone	C15H20O2	15.74	[M+H]+	232.1450	232.1463	−5.7	205.1569, 187.0458, 91.0530	MX
43	Glabrolide	C30H44O4	18.26	[M+H]+	468.3235	468.3240	−1.0	451.3193, 317.2129, 271.2055, 235.1659	GC
44	26-Deoxycimicifugoside	C37H54O10	16.30	[M+H]+	658.3691	658.3717	−4.0	451.3199, 379.2615, 335.2384, 171.1164	SM
45	7β-Hydroxy-cimigenol xyloside	C35H56O10	16.33	[M+Na]+	636.3877	636.3874	0.5	339.1992, 311.1679, 297.1521	SM
46	Cimigemol	C30H48O5	16.41	[M+Na]+	488.3521	488.3502	3.8	453.3345, 315.1972, 189.1628, 159.1168	SM
47	Cimiside A	C35H56O10	16.70	[M+H]+	636.3870	636.3874	−0.5	619.3841, 511.3408, 451.3189, 315.1589	SM
48	Hederagenin	C30H48O4	16.79	[M+Na]+	472.3573	472.3553	4.1	337.2548, 241.1969, 233.1541, 149.1311	CX
49	6-Hydroxy-2-[2-(4′-methoxyphenyl) ethyl] chromone	C18H16O4	16.93	[M+H]+	296.1041	296.1049	−2.5	121.0639	CX
50	(3β,12β,16β)-12-Acetoxy-16,23-epoxy-9,19-cyclolanolin-22- en-24-one-3-O-β-D-pyranoside	C37H56O9	17.10	[M+Na]+	644.3869	644.3924	−8.1	547.3284, 495.3454, 313.1796	SM
51	(−)-Bornyl ferulate	C20H26O4	17.10	[M+Na]+	330.1823	330.1831	−2.3	313.1795, 293.1736, 105.0685	CX
52	6-Hydroxy-2- (2-phenylethyl) chromone	C17H14O3	17.17	[M+H]+	266.0940	266.0943	−1.0	177.0522, 147.0455, 91.0528	CX
53	Cimidahuside J	C37H56O11	17.24	[M–H+HCOOH]–	676.3784	676.3823	−5.4	645.3246, 339.1992, 311.1678, 297.1521	SM
54	Baimuxinfuranic acid	C15H24O3	17.32	[M+Na]+	252.1743	252.1725	6.4	189.1652, 175.1108, 121.0999	CX
55	12β-Hydroxycimigenol	C30H48O6	17.72	[M+Na]+	504.3443	504.3451	−1.4	453.3365, 371.2265, 259.2075, 123.0787	SM
56	Licobenzofuran	C21H22O5	17.75	[M+H]+	354.1450	354.1467	−4.9	341.1392, 299.0885, 121.0639	GC
57	6,7-Dimethoxy-2-[2-(p-methoxyphenyl) ethyl] chromone	C20H20O5	17.78	[M+H]+	340.1302	340.1311	−2.5	299.0885, 181.0476, 121.0639	CX
58	6,7-Dimethoxy-2-phenethylchromone	C19H18O4	18.00	[M+H]+	310.1203	310.1205	−0.6	205.0486, 181.0484, 91.0531	CX
59	7α,15-Dihydroxydehydroabietic acid	C20H28O4	18.18	[M+H]+	332.1984	332.1988	−1.2	315.1945, 251.1813, 201.1290, 161.1310	CX
60	Isoglabrolide	C30H44O4	18.26	[M+H]+	468.3235	468.3240	−1.0	451.3193, 317.2129, 271.2055, 235.1659	GC
61	Uralsaponin N	C42H62O17	18.26	[M+H]+	838.4001	838.3987	1.7	645.3631, 469.3304, 451.3193, 297.1841	GC
62	Cimifoetiside Ⅴ	C47H76O19	18.38	[M–H+HCOOH]–	944.4986	944.4981	0.5	793.4013, 711.3939, 483.3102, 185.0093	SM
63	AH14	C34H30O8	18.53	[M+H]+	566.1928	566.1941	−2.2	383.1503, 337.1065, 145.0626	CX
64*	Licochalcone A	C21H22O4	18.56	[M+H]+	338.1514	338.1518	−1.1	323.1304 237.0588, 205.1206, 121.0268	GC
65	Licoricone	C22H22O6	18.57	[M+H]+	382.1413	382.1416	−0.9	327.0855, 283.0586, 191.0703, 137.0224	GC
66	2-(2-Phenylethyl) chromone	C17H14O2	18.62	[M+H]+	250.0992	250.0994	−0.6	133.1007, 107.0844, 91.0527	CX
67*	Glycyrrhizinic acid	C42H62O16	18.62	[M−H]–	822.4054	822.4038	2.0	759.3958, 645.3623, 351.0560, 193.0342	GC
68	24-O-Acetyl-7,8 - dihydro-lignoside	C37H58O11	18.72	[M+Na]+	678.3976	678.3979	−0.5	565.3153, 451.3191, 393.2807, 195.1205	SM
69	Cimidahuside I	C37H58O11	18.76	[M–H+HCOOH]–	678.3982	678.3979	0.4	645.3265, 339.1994, 311.1681, 297.1525	SM
70	6-Methoxy-2-(2-phenylethyl) chromone	C18H16O3	19.26	[M+H]+	280.1099	280.1099	−0.2	131.0841, 57.0696	CX
71	Cimicifoetiside A	C37H58O10	19.35	[M+Na]+	662.4034	662.4030	0.6	609.3958, 565.3703, 229.1406	SM
72	Cimifoetiside IV isomer	C43H68O15	19.50	[M+Na]+	824.4574	824.4558	1.9	807.4518, 645.3987, 453.3349, 221.1374	SM
73	Cimiside D	C43H70O16	19.67	[M+Na]+	842.4681	842.4664	2.0	283.2030, 163.1113	SM
74	Isocostic acid	C15H22O2	19.73	[M+H]+	234.1614	234.1620	−2.3	163.0753 107.0838, 77.0371	MX
75	Cimifoetiside IV	C43H68O15	19.94	[M+Na]+	824.4581	824.4558	2.7	761.4809, 665.4278, 221.1371, 117.0899	SM

Notes: MW: Molecular Weight; MX: Muxiang; XS: Xuanshen; SM: Shengma; GC: Gancao; CX: Chenxiang, *: compared with reference standards.