Quality assessment and Q-markers discovery of Tongsaimai tablet by integrating serum pharmacochemistry and network pharmacology for anti-atherosclerosis benefit

Cheng, Yanfen; Xiao, Meng; Chen, Jiamei; Wang, Di; Hu, Yichen; Zhang, Chenfeng; Wang, Tuanjie; Fu, Chaomei; Wu, Yihan; Zhang, Jinming

doi:10.1186/s13020-022-00658-9

Table 1 Identification results of all constituents of TSMT in vitro and in vivo by UPLC-Q-exactive MS/MS via MS data in (+ / −) ESI modes

From: Quality assessment and Q-markers discovery of Tongsaimai tablet by integrating serum pharmacochemistry and network pharmacology for anti-atherosclerosis benefit

Peak no	tR/min	Name	Formula	Mass ion type	Mean measured	Theoretical exact	Mass error(ppm)	Fragment ions	References
1	2.28	5-Hydroxymethylfurfural ^M	C₆H₆O₃	[M + H]⁺	127.0389	127.0390	− 0.79	127.0389, 109.0286, 81.0340	[15, 37]
2	2.39	Achyranthine ^M	C₆H₁₁NO₂	[M + H]⁺	130.0862	130.0863	− 0.77	130.0862, 112.0760, 84.0812	[37]
3	2.90	Quinic acid ^M	C₇H₁₂O₆	[M−H]⁻	191.0555	191.0561	− 3.14	191.0555, 173.0444, 127.0391, 85.0284	[38]
4	3.32	Codonopsinol A	C₁₃H₁₉NO₅	[M + H]⁺	270.1331	270.1336	− 1.85	270.1331, 74.0606	[39]
5	3.42	Codonopsinol	C₁₄H₂₁NO₅	[M + H]⁺	284.1488	284.1492	− 1.41	284.1488, 88.0761	[39]
6	3.63	codonopiloside A	C₁₉H₂₉NO₉	[M + H]⁺	416.1917	416.1915	0.48	416.1917, 254.1384, 236.1097, 187.0753, 161.0597	[39]
7	4.03	Codonopsinol B	C₁₃H₁₉NO₄	[M + H]⁺	254.1387	254.1387	0.00	254.1387, 236.1286, 161.0594	[39]
8	4.24	Codonopsine	C₁₄H₂₁NO₄	[M + H]⁺	268.1541	268.1543	− 0.75	268.1541, 88.0761	[40]
9	5.71	Gallic acid ^#	C₇H₆O₅	[M−H]⁻	169.0134	169.0142	− 4.73	169.0134, 125.0235	[38]
10	6.49	Harpagide ^#	C₁₅H₂₄O₁₀	[M−H]⁻	363.1292	363.1297	− 1.38	363.1292, 201.0763, 183.0656, 165.0548, 139.0931	[41]
11	6.92	3,4-dihydroaucubin	C₁₅H₂₄O₉	[M + COOH]–	393.1398	393.1402	− 1.02	393.1398, 347.1346, 239.4955, 167.0707,127.0392	[42]
12	7.10	Woodorien	C₁₄H₁₈O₉	[M−H]⁻	329.0890	329.0878	3.65	329.0890, 167.0342, 152.0107, 123.0441, 108.0207	[40]
13	7.61	Danshensu	C₉H₁₀O₅	[M−H]⁻	197.0448	197.0455	− 3.55	197.0448, 179.0342, 152.9037, 135.0442, 123.0442	[43]
14	7.73	Vanilloside	C₁₄H₁₈O₈	[M + COOH]−	359.0985	359.0984	0.28	359.0985, 313.0928, 197.0449, 161.0448, 151.0392	[44]
15	8.09	Decaffeoylacteoside	C₂₀H₃₀O₁₂	[M−H]⁻	461.1667	461.1664	0.65	461.1667, 315.1097, 161.0446, 135.0443,113.0235	[41]
16	8.12	8-epi-Loganic acid	C₁₆H₂₄O₁₀	[M−H]⁻	375.1292	375.1297	− 1.33	375.1290, 213.0763, 169.0863, 151.0760, 113.0235	[38]
17	8.86	Loganic acid ^M	C₁₆H₂₄O₁₀	[M−H]⁻	375.1290	375.1297	− 1.87	375.1290, 213.0763, 169.0863, 151.0760, 113.0235	[38]
18	8.88	Isoferulic acid	C₁₀H₁₀O₄	[M + H]⁺	195.0647	195.0652	− 2.56	195.0647, 177.0545, 149.0596	[15, 39, 43, 45]
19	9.24	Caffeic acid	C₉H₈O₄	[M + H]⁺	181.0499	181.0495	2.21	181.0499, 163.0388, 135.0440, 89.0390	[46, 47]
20	9.31	Chlorogenic acid isomer	C₁₆H₁₈O₉	[M−H]⁻	353.0878	353.0878	0.00	353.0878, 191.0555, 179.0343, 161.0235, 135.0443	[47]
21	10.09	Tangshenoside II	C₁₇H₂₄O₉	[M−H]⁻	371.1343	371.1348	− 1.35	371.1343, 209.0645, 191.0906	[40]
22	10.10	Methyl caffeate	C₁₀H₁₀O₄	[M + H]⁺	195.0652	195.0652	0.00	195.0652, 163.0656, 133.0284	[38]
23	10.21	Quercetin di-O-glucoside	C₂₇H₃₀O₁₇	[M−H]⁻	625.1404	625.1410	− 0.96	625.1404, 463.0866, 299.0197, 151.0029	[42]
24	10.29	Aucubin	C15H22O9	[M−H]⁻	345.1191	345.1191	0.00	345.1191, 183.0659, 165.0550, 139.0753, 121.0649	[41]
25	10.31	Secologanoside	C₁₆H₂₂O₁₁	[M−H]⁻	389.1086	389.1089	− 0.77	389.1086, 345.1182, 209.0451, 183.0658,165.0547, 121.0649	[41]
26	10.74	Secologanic acid or isomer	C₁₆H₂₂O₁₀	[M−H]⁻	373.1143	373.1140	0.80	373.1143, 211.0606, 193.0500, 149.0596, 123.0446	[41]
27	10.96	Liquiritigenin 4',7-diglucoside isomer	C₂₇H₃₂O₁₄	[M−H]⁻	579.1699	579.1719	− 3.45	579.1699, 255.0660, 153.0184, 119.0492	[41]
28	11.23	Chlorogenic acid ^#	C₁₆H₁₈O₉	[M−H]⁻	353.0878	353.0878	0.00	353.0878, 191.0555, 179.0343, 163.0388, 161.0235, 135.0440	[47]
29	11.59	Cistanoside F	C₂₁H₂₈O₁₃	[M−H]⁻	487.1453	487.1457	− 0.82	487.1453, 307.0816, 163.0392, 145.0287	[48]
30	11.68	Loganin ^M	C₁₇H₂₆O₁₀	[M−H]⁻	435.1505	435.1508	− 0.69	435.1505, 227.0923, 210.0761, 127.0391, 101.0234	[41]
31	11.77	Neochlorogenic acid	C₁₆H₁₈O₉	[M−H]⁻	353.0877	353.0878	− 0.28	353.0877, 191.0555, 179.0448, 161.0236, 135.0442	[47]
32	12.05	Vicenin-2 ^M	C₂₇H₃₀O₁₅	[M−H]⁻	593.1499	593.1512	− 2.19	593.1499, 503.1164, 473.1091, 383.0769, 353.0666	[45]
33	12.06	3-Feruloylquinic acid	C₁₇H₂₀O₉	[M−H]⁻	367.1038	367.1035	0.82	367.1038, 193.0500, 173.0444, 134.0364	[41]
34	12.40	Sweroside ^M	C₁₆H₂₂O₉	[M + H]⁺	359.1329	359.1337	− 2.23	359.1329, 197.0807, 127.0390	[41]
35	12.76	Aucubin isomer	C₁₅H₂₂O₉	[M−H]⁻	345.1187	345.1191	− 1.16	345.1187, 183.0657, 165.0549, 139.0757, 121.0648	[41]
36	13.28	Schaftoside	C₂₆H₂₈O₁₄	[M−H]⁻	563.1401	563.1406	− 0.89	563.1401, 545.1277, 503.1202, 473.1082, 443.0988, 353.0663	[14, 18, 45]
37	13.44	Benzoic acid	C₇H₆O₂	[M + H]⁺	123.0442	123.0441	0.81	123.0442, 95.0495, 79.0184	[15]
38	13.48	Kingiside ^M	C₁₇H₂₄O₁₁	[M−H]⁻	403.1250	403.1246	0.99	403.1250, 371.0981, 223.0604, 179.0555, 165.0550, 121.0285	[41]
39	13.79	Schaftoside isomer	C₂₆H₂₈O₁₄	[M−H]⁻	563.1401	563.1406	− 0.89	563.1401, 503.1207, 473.1065, 443.0972, 353.0665	[14, 18, 45]
40	14.02	Caffeic acid hexoside	C₁₆H₂₂O₈	[M−H]⁻	341.1238	341.1242	− 1.17	341.1238, 179.0708, 161.0600	[38]
41	14.26	(E)-2-Hexenyl-a-L arabinopyranosyl- (1/2)-b-D glucopyranoside	C₁₇H₃₀O₁₀	[M−H]⁻	393.1756	393.1766	− 2.54	393.1756, 261.1332, 179.0554, 149.0448	[40]
42	14.33	5-Feruloylquinic acid	C₁₇H₂₀O₉	[M−H]⁻	367.1022	367.1035	− 3.54	367.1022, 193.0554, 173.0447, 134.0363	[41]
43	14.44	Isoviolanthin	C₂₇H₃₀O₁₄	[M−H]⁻	577.1556	577.1563	− 1.21	577.1556, 269.0454	[45]
44	14.61	6-O-Methylaucubin	C₁₆H₂₄O₉	[M−H]⁻	359.1342	359.1348	− 1.67	359.1342, 197.0813, 153.0911	[42]
45	14.71	Apigenin-6,8-di-C-β-D-xyloside	C₂₅H₂₆O₁₃	[M−H]⁻	533.1293	533.1301	− 1.50	533.1293, 515.1181, 473.1078, 443.0986, 383.0771, 353.0606, 297.0768, 135.0442	[49]
46	14.79	Hexyl β-sophoroside	C₁₈H₃₄O₁₁	[M−H]⁻	425.2025	425.2028	− 0.71	425.2025, 263.1495, 161.0447	[50]
47	14.85	β-Ecdysone^#	C₂₇H₄₄O₇	[M + H]⁺	481.3151	481.3160	− 1.87	481.3151, 445.2942, 371.2211, 165.1273	[38]
48	14.91	Rutin	C₂₇H₃₀O₁₆	[M−H]⁻	609.1454	609.1461	− 1.15	609.1456, 300.0272, 271.0246, 255.0295, 243.0294, 151.0028	[38, 45]
49	14.94	Calycosin-7-O-β-D-glucoside^#	C₂₂H₂₂O₁₀	[M + H]⁺	447.1287	447.1286	0.22	447.1287, 283.0610, 268.0375, 239.0346, 211.0394	[50]
50	14.94	Lonicerin	C₂₇H₃₀O₁₅	[M−H]⁻	593.1506	593.1512	− 1.01	593.1506, 285.0403	[39]
51	14.98	20,26-dihydroxyecdysone	C₂₇H₄₄O₈	[M + COOH]−	541.3009	541.3018	− 1.66	541.3009, 495.2962, 477.2855, 335.1869	[37]
52	15.12	Vitexin	C₂₁H₂₀O₁₀	[M + H]⁺	433.1124	433.1129	− 1.15	433.1124, 313.0701, 283.0599	[45]
53	15.18	Acteoside ^#	C₂₉H₃₆O₁₅	[M−H]⁻	623.1976	623.1981	− 0.80	623.1976, 461.1656, 315.1098, 179.0345, 161.0236, 113.0286	[41]
54	15.23	Isoliquiritin	C₂₁H₂₂O₉	[M−H]⁻	417.1188	417.1191	− 0.72	417.1188, 255.0660, 135.0078, 119.0493	[18]
55	15.24	Liquiritigenin ^M	C₁₅H₁₂O₄	[M + H]⁺	257.0804	257.0808	− 1.56	257.0804, 239.0702, 147.0439, 137.0232	[18]
56	15.25	Isoliquiritin apioside	C₂₆H₃₀O₁₃	[M−H]⁻	549.1608	549.1614	− 1.09	549.1608, 255.0660, 135.0078, 119.0492	[41]
57	15.27	Nicotiflorin or isomer ^M	C₂₇H₃₀O₁₅	[M−H]⁻	593.1507	593.1512	− 0.84	593.1507, 447.0921, 285.0403, 151.0029	[41]
58	15.31	Liquiritigenin 4',7-diglucoside	C₂₇H₃₂O₁₄	[M−H]⁻	579.1699	579.1719	− 3.45	579.1699, 255.0660, 153.0184, 119.0492	[41]
59	15.31	5-Hydroxylliquiritin	C₂₁H₂₂O₁₀	[M−H]⁻	433.1130	433.1140	− 2.31	433.1130, 271.0610, 151.00328	[14]
60	15.32	Naringenin or isomer	C₁₅H₁₂O₅	[M + H]⁺	273.0753	273.0757	− 1.46	273.0753, 153.0181, 147.0439, 119.0492	[41, 44]
61	15.42	Senkyunolide H	C₁₂H₁₆O₄	[M + H]⁺	225.1131	225.1121	4.44	225.1131, 207.1014, 165.0909, 161.0958	[16]
62	15.52	Tangshenoside V isomer	C₂₁H₂₆O₁₂	[M−H]⁻	469.1346	469.1351	− 1.07	469.1336, 325.0927, 265.0715, 235.0607, 163.0393, 19.0493	[50]
63	15.58	Cynaroside ^#	C₂₁H₂₀O₁₁	[M−H]⁻	447.0929	447.0933	− 0.89	447.0929, 285.0403	[38]
64	15.58	Quercetin	C₁₅H₁₀O₇	[M + H]⁺	303.0494	303.0499	− 1.65	303.0494, 285.0393, 257.0441, 229.0495, 153.0181	[46]
65	15.58	Hyperoside	C₂₁H₂₀O₁₂	[M−H]⁻	463.0880	463.0882	− 0.43	463.0880, 300.0273, 271.0247, 255.0297	[41]
66	15.60	Lobetyolinin	C₂₆H₃₈O₁₃	[M + COOH]−	603.2290	603.2294	− 0.66	603.2290, 323.0977, 221.0661, 179.0554	[39]
67	15.60	p-Coumaric acid ^M	C₉H₈O₃	[M−H]⁻	163.0394	163.0401	− 4.29	163.0394, 119.0494	[41, 44, 50]
68	15.63	Liquiritin ^M	C₂₁H₂₂O₉	[M−H]⁻	417.1187	417.1191	− 0.96	417.1187, 255.0660, 135.0078, 119.0493, 91.0179	[18]
69	15.74	Sibirioside A	C₂₁H₂₈O₁₂	[M + COOH]−	517.1558	517.1563	− 0.97	517.1558,471.1507, 323.0979, 189.0550, 161.0598, 147.0443	[41]
70	15.84	Isoacteoside	C₂₉H₃₆O₁₅	[M−H]⁻	623.1978	623.1981	− 0.48	623.1978, 461.1673, 315.1076, 179.0343, 161.0236	[41]
71	15.94	Hexyl-(pen)-glucoside	C₁₇H₃₂O₁₀	[M + COOH]−	441.1977	441.1978	− 0.23	441.1977, 395. 1919, 263.1497, 161.0446	[50]
72	16.02	Vallinic acid	C₈H₈O₄	[M−H]⁻	167.0342	167.0350	− 4.79	167.0342, 123.0442	[14, 40, 41, 45, 46]
73	16.06	Naringin	C₂₇H₃₂O₁₄	[M−H]⁻	579.1722	579.1719	0.52	579.1722, 417.1551, 387.1083, 181.0499, 166.0264	[49]
74	16.28	Angoroside C	C₃₆H₄₈O₁₉	[M−H]⁻	783.2706	783.2717	− 1.40	783.2701, 607.2206, 193.0507, 175.0393, 160.0158	[41]
75	16.32	Violanthin	C₂₇H₃₀O₁₄	[M−H]⁻	577.1558	577.1563	− 0.87	577.1558, 503.1201, 457.1105, 383.0772	[45]
76	16.33	Morroniside	C₁₇H₂₆O₁₁	[M−H]⁻	405.1403	405.1402	0.25	405.1403, 243.1232, 225.1115, 101.0235	[41]
77	16.39	Ferulic acid ^{# M}	C₁₀H₁₀O₄	[M + H]⁺	195.0660	195.0652	4.10	195.0660, 177.0544, 149.0595, 145.0283, 117.0336	[15, 39, 43, 45]
78	16.48	Iso-angoroside C	C₃₆H₄₈O₁₉	[M−H]⁻	783.2701	783.2717	− 2.04	783.2706, 607.2253, 193.0499, 175.0393, 160.0158	[41]
79	16.50	3-Hexenyl-β-D-glucopyranoside ^M	C₁₂H₂₂O₆	[M−H]⁻	261.1340	261.1344	− 1.53	262.1340, 187.0969, 125.0962	[50]
80	16.55	Astragalin	C₂₁H₂₀O₁₁	[M−H]⁻	447.0928	447.0933	− 1.12	447.0928, 284.0324, 255.0295, 227.0345	[38]
81	16.67	isorhamnetin-3-O-glucoside	C₂₂H₂₂O₁₂	[M + H]⁺	479.1189	479.1184	1.04	479.1189, 317.0652, 302.0414, 274.0465, 153.0179	[46]
82	16.79	Lobetyol	C₁₄H₁₈O₃	[M + COOH]−	279.1236	279.1238	− 0.72	279.1236, 235.1335, 205.1227, 137.0755	[51]
83	16.84	Genistin ^M	C₂₁H₂₀O₁₀	[M + H]⁺	433.1122	433.1129	− 1.62	433.1122, 271.0596, 243.0651, 153.0180	[46]
84	16.96	Tangshenoside V	C₂₁H₂₆O₁₂	[M−H]⁻	469.1334	469.1351	− 3.62	469.1334, 367.1006, 325.0924, 271.0605, 163.0392, 119.0492	[50]
85	17.00	Naringenin-6-C-glucoside	C₂₁H₂₂O₁₀	[M−H]⁻	433.1133	433.1140	− 1.62	433.1133, 271.0601, 151.0028, 119.0493	[41]
86	17.05	6-Methoxyluteolin 3'-Glucoside	C₂₂H₂₂O₁₁	[M−H]⁻	461.1083	461.1089	− 1.30	461.1083, 283.0245, 255.0295	[41]
87	17.22	3,5-O-Dicaffeoyl quinic acid	C₂₅H₂₄O₁₂	[M−H]⁻	515.1189	515.1195	− 1.16	515.1189, 353.0875, 191.0554, 179.0342, 135.0442	[47]
88	17.26	Naringenin 4'-O-glucoside	C₂₁H₂₂O₁₀	[M−H]⁻	433.1131	433.1140	− 2.08	433.1131, 271.0610, 151.0028, 119.0493	[41]
89	17.27	Scrophulide	C₃₀H₃₈O₁₅	[M−H]⁻	637.2131	637.2138	− 1.10	637.2131, 161.0236	[42]
90	17.36	Genistein	C₁₅H₁₀O₅	[M−H]⁻	269.0453	269.0455	− 0.74	269.0453,255.0603, 225.0553, 153.0184, 133.0285	[46]
91	17.37	Rhamnocitrin	C₁₆H₁₂O₆	[M + H]⁺	301.0702	301.0707	− 1.66	301.0702, 245.0801, 231.06549, 167.0336	[14, 41]
92	17.49	Lobetyolin	C₂₀H₂₈O₈	[M + COOH]−	441.1764	441.1766	− 0.45	441.1764, 279.0669, 215.1068, 185.096	[39]
93	17.51	Liquirtin apioside	C₂₆H₃₀O₁₃	[M−H]⁻	549.1606	549.1614	− 1.46	549.1606, 417.1208, 255.0659, 153.0184, 119.0492	[41]
94	17.83	4,5-O-Dicaffeoyl quinic acid	C₂₅H₂₄O₁₂	[M−H]⁻	515.1200	515.1195	0.97	515.1200, 353.0875, 191.0555, 173.0447	[47]
95	17.85	3-Butyl-4-hydroxyphthalide	C₁₂H₁₄O₃	[M + H]−	207.1014	207.1016	− 0.97	207.1014, 189.0909, 161.0960	[16]
96	18.17	Naringenin 7-O-glucoside ^M	C₂₁H₂₂O₁₀	[M−H]⁻	433.1123	433.1140	− 3.93	433.1123, 271.0611, 151.0028, 119.0492	[41]
97	18.18	Naringenin	C₁₅H₁₂O₅	[M + H]⁺	273.0753	273.0757	− 1.46	273.0753, 153.0181, 147.0439, 119.0492	[41, 44]
98	18.32	Neoisoliquiritin ^M	C₂₁H₂₂O₉	[M−H]⁻	417.1189	417.1191	− 0.48	417.1189, 255.0660, 135.0078	[18]
99	18.40	Z-harpagoside	C₂₄H₃₀O₁₁	[M−H]⁻	493.1709	493.1715	− 1.22	493.1709, 345.1181, 183.0656, 147.0443	[41]
100	18.41	Ononin	C₂₂H₂₂O₉	[M + H]⁺	431.1335	431.1337	− 0.46	431. 1335, 269. 0806, 254.0573, 213.0912, 118.0416	[14]
101	18.54	Senkyunolide I ^{# M}	C₁₂H₁₆O₄	[M + H]⁺	225.1119	225.1121	− 0.89	225.1119, 207.1013, 189.0906, 179.1059, 161.0958	[16]
102	18.63	Cistanoside D	C₃₁H₄₀O₁₅	[M−H]⁻	651.2281	651.2294	− 2.00	652.2371, 193.0502, 175.0394	[42]
103	19.01	Harpagoside ^#	C₂₄H₃₀O₁₁	[M−H]⁻	493.1703	493.1715	− 2.43	493.1703, 345.1181, 183.0656, 147.0443	[41]
104	19.15	Senkyunolide F	C₁₂H₁₄O₃	[M + H]⁺	207.1013	207.1016	− 1.45	207.1013, 189.0907, 161.0962	[16]
105	19.16	Astragaloside VII isomer	C₄₇H₇₈O₁₉	[M + COOH]−	991.5122	991.5119	0.30	991.5122, 945.5055, 783.4508	[41]
106	19.36	Isomucronulatol 7-O-glucoside	C₂₃H₂₈O₁₀	[M−H]⁻	463.1616	463.1610	1.30	463.1616, 301.1078, 286.0844, 179.0706,135.0442	[52]
107	19.46	Licochalcone B	C₁₆H₁₄O₅	[M−H]⁻	285.0764	285.0768	− 1.40	285.0764, 270.0530, 177.0183, 150.0313	[18]
108	19.50	Emodin	C₁₅H₁₀O₅	[M−H]⁻	269.0453	269.0455	− 0.74	269.0453, 241.0504, 213.0547	[40, 43]
109	19.55	Baicalin	C₂₁H₁₈O₁₁	[M−H]⁻	445.0770	445.0776	− 1.35	445. 0770, 269. 0454, 251. 0340, 223. 0394	[46]
110	19.92	6-Methoxyluteolin 7-Glucoside	C₂₂H₂₂O₁₁	[M−H]⁻	461.1080	461.1089	− 1.95	461.1080, 299.0558, 283.0245, 255.0295	[41]
111	20.12	Coumarin	C₉H₆O₂	[M + H]⁺	147.0438	147.0441	− 2.04	147.0438, 119.0548	[46]
112	20.30	Isoliquiritigenin	C₁₅H₁₂O₄	[M + H]⁺	257.0804	257.0808	− 1.56	257.0804, 239.0701, 147.0439, 137.0232, 119.0492	[18]
113	20.30	Calycosin	C₁₆H₁₂O₅	[M−H]⁻	283.0609	283.0612	− 1.06	283.0609, 268.0374, 223.0397, 148.0158, 135.0081	[18, 41]
114	20.40	Luteolin ^{# M}	C₁₅H₁₀O₆	[M + H]⁺	287.0544	287.0550	− 2.09	287.0544, 153.0180, 135.0439	[38, 43]
115	20.46	Licoricesaponin G2 or isomer	C₄₂H₆₂O₁₇	[M + H]⁺	839.4050	839.4060	− 1.19	839.4050, 469.3307	[14]
116	20.73	Astragaloside VII	C₄₇H₇₈O₁₉	[M + COOH]−	991.5122	991.5119	0.30	991.5122, 945.5055, 783.4508	[41]
117	21.02	senkyunolide C ^M	C₁₂H₁₂O₃	[M + H]⁺	205.0855	205.0859	− 1.95	205.0855, 187.0752, 149.0232	[16]
118	21.24	2-Hydroxyethyl 4-methoxycinnamate	C₁₂H₁₄O₄	[M−H]⁻	221.0812	221.0819	− 3.17	221.0812, 177.0913	[42]
119	21.35	Cnidilide	C₁₂H₁₈O₂	[M + H]⁺	195.1378	195.1380	− 1.02	195.1378, 177.1271, 149.1322	[17]
120	21.68	Astragaloside IV ^#	C₄₁H₆₈O₁₄	[M + COOH]−	829.4580	829.4591	− 1.33	829.4580,783.4532,489.3586, 161.0449, 131.0234, 101.0234	[41]
121	21.71	Wogonoside	C₂₂H₂₀O₁₁	[M + H]⁺	461.1062	461.1078	− 3.47	461.1062, 285.0753, 270.0518	[46]
122	21.90	Ginsenoside Ro ^#	C₄₈H₇₆O₁₉	[M−H]⁻	955.4904	955.4908	− 0.42	955.4904, 793.4373, 731.4380, 569.3840, 523.3788	[37]
123	22.23	Apigenin	C₁₅H₁₀O₅	[M + H]⁺	271.0597	271.0601	− 1.48	271.0597, 243.0645, 215.0701, 153.0181	[14, 46]
124	22.28	Licoricesaponin G2	C₄₂H₆₂O₁₇	[M + H]⁺	839.4050	839.4060	− 1.19	839.4050, 469.3308	[14]
125	22.29	Neocnidilide	C₁₂H₁₈O₂	[M + H]⁺	195.1378	195.1380	− 1.02	195.1378, 177.1271, 149.1324, 135.1167	[17]
126	22.35	9,12,13-trihydroxy − 10-octadecenoic acid ^M	C₁₈H₃₄O₅	[M−H]⁻	329.2330	329.2333	− 0.91	329.2330, 229.1441, 211.1334	[39]
127	22.41	Baicalein or Norwogonin	C₁₅H₁₀O₅	[M + H]⁺	271.0598	271.0601	− 1.11	271.0598, 243.0645, 215.0701, 153.0181	[46]
128	22.81	Calycosin isomer	C₁₆H₁₂O₅	[M−H]⁻	283.0610	283.0612	− 0.71	283.0610, 268.0375, 224.0474, 211.0391, 135.0078	[41]
129	23.21	Astragaloside II ^#	C₄₃H₇₀O₁₅	[M + COOH]−	871.4697	871.4697	0.00	871.4697, 825.4590, 765.4442, 179.0560	[41]
130	23.98	Pinocembrin ^M	C₁₅H₁₂O₄	[M−H]⁻	255.0657	255.0663	− 2.35	255.0657, 135.0078, 119.0493	[41]
131	24.14	Gigantol	C₁₆H₁₈O₄	[M + H]⁺	275.1275	275.1278	− 1.09	275.1275, 151.0752, 135.0596, 119.0493	[44]
132	24.36	Vestitol	C₁₆H₁₆O₄	[M−H]⁻	271.0976	271.0976	0.00	271.0976, 256.0747, 149.0599, 135.0443	[18]
133	24.41	Formononetin ^M	C₁₆H₁₂O₄	[M−H]⁻	267.0660	267.0663	− 1.12	267.0660, 252.0424, 223.0395, 195.0444	[18]
134	24.67	Z-6,7-epoxyligustilide	C₁₂H₁₄O₃	[M + H]⁺	207.1012	207.1016	− 1.93	207.1012, 189.0908, 171.0802, 161.0958, 133.0283	[16]
135	24.74	Licoricesaponin E2	C₄₂H₆₀O₁₆	[M−H]⁻	819.3803	819.3809	− 0.73	819.3803, 351.0562, 193.0347	—
136	24.85	Glyasperins M	C₂₁H₂₀O₆	[M + H]⁺	369.1327	369.1333	− 1.63	369.1327, 313.0702, 285.0751, 271.0598	[14]
137	24.86	Uralsaponin B	C₄₂H₆₂O₁₆	[M−H]⁻	821.3963	821.3965	− 0.24	821.3963, 351.0569, 193.0348	[41]
138	24.90	Soyasaponin I	C₄₈H₇₈O₁₈	[M + H]⁺	943.5245	943.5261	− 1.70	943.5245, 599.3925, 441.3721, 423.3611	[41]
139	25.08	Isomucronulatol	C₁₇H₁₈O₅	[M + H]⁺	303.1221	303.1227	− 1.98	303.1221, 193.0860, 181.0860, 167.0701, 123.0441	[46]
140	25.09	Senkyunolide D ^M	C₁₂H₁₄O₄	[M−H]⁻	221.0814	221.0819	− 2.26	221.0814, 177.0913	[16]
141	25.44	Glyasperins B	C₂₁H₂₂O₆	[M + H]⁺	371.1496	371.1489	1.89	371.1496, 353.1356, 315.0857, 297.0746, 175.0388, 147.0439	[18]
142	25.47	Glycyrrhizic acid ^{# M}	C₄₂H₆₂O₁₆	[M−H]⁻	821.3961	821.3965	− 0.49	821.3961, 469.3346, 351.0563, 193.0347	[41]
143	25.57	Macranthoside A	C₄₇H₇₆O₁₇	[M−H]⁻	911.5007	911.5010	− 0.33	911.5007, 821.4020, 702.8591	[47]
144	26.57	Senkyunolide C isomer	C₁₂H₁₂O₃	[M + H]⁺	205.0858	205.0859	− 0.49	205.0858, 187.0752, 149.0233	[16]
145	26.71	Licorice saponine K2	C₄₂H₆₂O₁₆	[M−H]⁻	821.3958	821.3965	− 0.85	821.3958, 351.0570, 193.0348	[41]
146	26.81	Glycycoumarin	C₂₁H₂₀O₆	[M + H]⁺	369.1328	369.1333	− 1.35	369.1328, 313.0703, 285.0754	[14]
147	26.90	Isoastragaloside I	C₄₅H₇₂O₁₆	[M + COOH]−	913.4757	913.4802	− 4.93	913.4757, 867.4725, 513.1759	[41]
148	27.29	Glyasperins C	C₂₁H₂₄O₅	[M−H]⁻	355.1559	355.1551	2.25	355.1559, 323.1285, 229.0866, 125.0234	[18]
149	27.45	Butylphthalide ^M	C₁₂H₁₄O₂	[M + H]⁺	191.1064	191.1067	− 1.57	191.1064, 173.0959, 145.1011, 117.0700	[16]
150	27.47	Senkyunolide E	C₁₂H₁₂O₃	[M−H]⁻	203.0707	203.0714	− 3.45	203.0707, 174.0314 130.0414	[16]
151	27.87	Chikusetsu saponin IVa	C₄₂H₆₆O₁₄	[M−H]⁻	793.4370	793.4380	− 1.26	793.4370, 613.3704, 569.3859, 455.3530	[37]
152	28.20	Atractylenolide III ^#	C₁₅H₂₀O₃	[M + H]⁺	249.1477	249.1485	− 3.21	249.1477,231.1378, 175.0754, 163.0752	[39]
153	28.61	Senkyunolide A	C₁₂H₁₆O₂	[M + H]⁺	193.1222	193.1223	− 0.52	193.1222, 175.1116, 147.1168, 137.0596, 119.0856	[16]
154	28.63	Licoricone	C₂₂H₂₂O₆	[M + H]⁺	383.1475	383.1489	− 3.65	383.1475, 327.0858, 299.0911	[18]
155	28.64	Isolicoflavonol	C₂₀H₁₈O₆	[M−H]⁻	353.1027	353.1031	− 1.13	353.1027, 227.0709, 125.0235	[18]
156	29.19	Glycyrol	C₂₁H₁₈O₆	[M−H]⁻	365.1027	365.1031	− 1.10	365.1027, 307.0247, 295.0245	[18]
157	29.47	α-Linolenic acid ^M	C₁₈H₃₀O₂	[M + H]⁺	279.2314	279.2319	− 1.79	279.2314, 261.2206, 149.0232	[16]
158	30.81	E-ligustilide	C₁₂H₁₄O₂	[M + H]⁺	191.1062	191.1067	− 2.62	191.1065, 173.0961, 145.1012	[16]
159	31.11	Glycyrin	C₂₂H₂₂O₆	[M + H]⁺	383.1483	383.1489	− 1.57	383.1483, 327.0858, 299.0910	[18]
160	31.23	Z-ligustilide	C₁₂H₁₄O₂	[M + H]⁺	191.1065	191.1067	− 1.05	191.1065, 173.0959, 145.1011, 117.0700	[16]
161	32.18	Atractylenolide II ^{# M}	C₁₅H₂₀O₂	[M + H]⁺	233.1532	233.1536	− 1.72	233.1532, 215.1425, 187.1479, 151.0753, 105.0700	[39]
162	32.41	Glyasperins D	C₂₂H₂₆O₅	[M + H]⁺	371.1836	371.1853	− 4.58	371.1836, 315.1221, 303.1221,235.1327, 167.0701, 123.0441	[18]
163	35.67	18-β-Glycyrrhetinic acid ^M	C₃₀H₄₆O₄	[M + H]⁺	471.3465	471.3469	− 0.85	471.3465, 453.3361, 425.3408, 317.2114	[14]
164	36.43	Levistilide A	C₂₄H₂₈O₄	[M + H]⁺	381.2056	381.2060	− 1.05	381.2056, 191.1065	[16]

^#Confirmed with reference standards; ^Mindicated components into the serum

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