Chemical Profiling of Xueshuan Xinmaining Tablet by HPLC and UPLC-ESI-Q-TOF/MS

Table 1

Retention time (), UV, and MS data of the identified compounds in XXT samples.

No.	/min	UV	Identified compounds	Formula	[M+H]^+/[M+Na]^+	Calc.mass	Δppm	[M-H]^-	Calc.mass	Δppm	[M+HCOO]^-/[2M-H]^-	Calc.mass	Δppm
		/nm
1	1.03	282	danshensu					197.0446	197.0450	-2.5	/395.0974	395.0978	-1.0	DS
2	1.22	295	neochlorogenic acid					353.0869	353.0873	-1.1				DS/MDQ
3	1.59		suberyl arginine		331.1977/	331.1981	-1.2	329.1819	329.1825	-1.8				CS
4	1.83	320	chlorogenic acid		355.1026/	355.1029	-0.8	353.0876	353.0873	0.8	/707.1840	707.1823	2.4	DS/MDQ
5	1.83	220, 318	protocatechuic aldehyde					137.0235/	137.0239	-2.9				DS
6	1.99	233	cryptochlorogenic acid		/377.0854			353.0871						DS/MDQ
7	2.28	232, 318	caffeic acid					179.0341	179.0344	-1.7				DS
8	3.41	244, 329	unidentified		/465.1384			441.1395
9	3.68	254, 352	rutin		611.1618/	611.1612	1.0	609.1458	609.1456	0.3	/1219.3020	1219.2989	2.5	HH
10	4.31	264, 343	kaempferol-3-O-		595.1652/	595.1663	-1.8	593.1505	593.1506	-0.1				HH
			rutinoside		/617.1472	617.1482	-1.6
11	4.35	244, 327	isochlorogenic acid B		517.1331/	517.1346	-2.9	515.1188	515.1190	-0.4				DS/MDQ
					/539.1177	539.1165	2.2
12	4.39	244, 327	salvianolic acid H		539.1149/	539.1190	-7.6	537.1031	537.1033	-0.4				DS
13	4.42	252, 339	isorhamnetin 3-O-rutinoside		625.1754/	625.1769	-2.4	623.1616	623.1612	0.6				HH
					/647.1578	647.1588	-1.5
14	4.50	329	isochlorogenic acid A		/539.1154	539.1165	-2.0	515.1193	515.1190	0.6				DS/MDQ
15	4.90	244, 326	isochlorogenic acid C		517.1359/	517.1346	2.5	515.1192	515.1190	0.4				DS/MDQ
					/539.1176	539.1165	2.0
16	5.02	244, 329	rosmarinic acid					359.0766	359.0767	-0.3	/719.1610	719.1612	-0.3	DS
17	5.13	250, 306	salvianolic acid G		341.0666/	341.0661	1.5							DS
18	5.17	251, 317	salvianolic acid A					493.1134	493.1135	0.2				DS
19	5.28		gamabufotalin		403.2483/	403.2484	-0.2				447.2381/	447.2383	-0.4	CS
20	5.32		bufarenogin		417.2273/	417.2277	-1.0							CS
21	5.43	276	4-hydroxyl-3-butylphthalide		207.1024/	207.1021	1.4							CX
22	5.53	232	salvianolic acid B					717.1475	717.1456	2.6				DS
23	6.17		ginsenoside Rg1		/823.4792	823.4820	-3.4				845.4905/	845.4899	0.7	RSZZG
24	6.24		ginsenoside Re		/969.5378	969.5399	-2.2	945.5450	945.5423	2.9	991.5548/	991.5478	7.1	RSZZG
25	6.44		arenobufagin		417.2271/	417.2277	-1.4	415.2111	415.2121	-2.4	461.2168/	461.2175	-1.5	CS
26	6.45		quercetin		303.0506/	303.0505	0.3	301.0346	301.0348	-0.7				HH
27	6.71		unidentified		765.2371
28	6.99		unidentified		/677.4221						699.4323/
29	7.17	245, 328	hellebrigenin		417.2274	417.2277	-0.7				461.2173/	461.2175		CS
30	7.25		unidentified					677.1508
31	7.49		tanshindiol A		313.1079/	313.1076	1.0							DS
					/335.0901	335.0895	1.8
32	8.14		ethyl lithospermate		567.1498/	567.1503	-0.9	565.1342	565.1346	-0.1				DS
					/589.1320	589.1322	-0.3
33	8.49		unidentified		/755.1589			731.1622
34	8.65		unidentified		/1117.5740						1139.5891/
35	9.01		20S-glc-ginsenoside Rf		/985.5332	985.5348	-1.6				1007.5457/	1007.5427	3.0	RSZZG
36	9.15		beads ginseng saponins F1		/985.5319	985.5348	-2.9				1007.5457/	1007.5427	3.0	RSZZG
37	9.26		notoginsenoside R3		/985.5339	985.5348	-0.9				1007.5459/	1007.5427	3.2	RSZZG
38	9.35		unidentified		/951.4901						973.5042/
39	9.52		unidentified		/538.2797			514.2904			/1029.5789
40	9.64		ginsenoside Rf		801.4985/	801.5000	-1.9				845.4923/	845.4899	2.8	RSZZG
					/823.4802	823.4820	-2.2
41	9.72		bufotalin		445.2588/	445.2590	-0.4				489.2489/	489.2488	0.2	CS
42	9.93		notoginsenoside R2		/793.4705	793.4714	-1.1				815.4818/	815.4793	2.5	RSZZG
43	10.07		ginsenoside F3		/793.4700	793.4714	-1.8				815.4820/	815.4793	3.3	RSZZG
44	10.10		ginsenoside Rc		/1101.5831	1101.5821	0.9				1123.5947/	1123.5900	4.2	RSZZG
45	10.20		ginsenoside Rg2		/807.4908	807.4871	4.3				829.4968/	829.4949	2.3	RSZZG
46	10.31		ginsenoside Rb2		/1101.5798	1101.5821	-2.1				1123.5952/	1123.5900	4.6	RSZZG
47	10.38		ginsenoside Rb3		/1101.5797	1101.5821	-2.2				1123.5940/	1123.5900	3.6	RSZZG
48	10.49		unidentified		466.3162/			464.3032
49	10.75		20S-ginsenoside F1		/661.4288	661.4292	-0.6				683.4393/	683.4370	3.4	RSZZG
50	10.73		bufalin		387.2531/	387.2535	-1.0							CS
51	10.86		unidentified		/969.5361	969.5399	-3.9				991.5539/	991.5478	6.2
52	10.99		unidentified		503.3368/			501.3224
53	11.27		ginsenoside Rd		/969.5374	969.5399	-2.6				991.5509/	991.5478	3.1	RSZZG
54	11.61		gypenoside IX		/939.5284	939.5293	-1.0				961.5390/	961.5372	1.9	RSZZG
55	11.68		resibufogenin		385.2385/	385.2379	1.6							CS
56	11.71		cinobufagin		443.2435/	443.2434	0.2							CS
57	11.79		cholic acid		/431.2778	431.2773	1.2	407.2803	407.2797	1.5	453.2857/	453.2852	1.1	RGNH
											/815.5698	815.5673	3.1
58	12.03		ursodeoxycholic acid					391.2851	391.2848	0.8	437.2902/	437.2903	1.4	RGNH
											/783.5796	783.5775	2.6
											/783.5778	783.5775	0.4
59	12.41		1-oxo tanshinone IIA		309.1134/	309.1127	2.3							DS
60	12.59		ginsenoside Rk1		/789.4742	789.4765	-2.9				811.4871/	811.4844	3.3	RSZZG
61	12.66		20S-ginsenoside F2		/807.4860	807.4871	-1.4				829.4964/	829.4949	1.8	RSZZG
62	12.89		neotanshinone D		337.1431/	337.1440	-2.7							DS
63	13.25		dihydrotanshinone		279.1033/	279.1021	4.3							DS
					/301.0849	301.0841	2.7
64	13.52		20R-ginsenoside Rg3		/807.4858	807.4871	-2.1				829.4963/	829.4949	1.7	RSZZG
65	13.71		20S-ginsenoside Rg3		/807.4852	807.4871	-2.4				829.4968/	829.4949	2.3	RSZZG
66	13.76		tetrahydro-tanshinone I		281.1189/	281.1178	3.9							DS
					/303.1004	303.0997	2.3
67	13.85		hyodeoxycholic acid					391.2852	391.2848	1.0	437.2903/	437.2903	0.0	RGNH
											/783.5792	783.5775	2.2
68	13.92		unidentified		503.3368/			501.3222			/1003.6544
69	13.98		methyl tanshinonate		339.1240/	339.1232	2.4							DS
					/361.1054	361.1052	1.4
70	14.15		chenodeoxycholic acid					391.2848	391.2848	0.0	437.2901/	437.2903	-0.5	RGNH
											/783.5789	783.5775	1.8
71	15.05		cryptotanshinone		297.1508/	297.1491	5.7							DS
					/319.1313	319.1310	0.9
72	15.62		ilexoside A/D		/789.4742	789.4765	-2.9				811.4847/	811.4844	0.4	MDQ
73	15.69	293	methylene		279.1030/	279.1021	3.2							DS
			tanshinquinone		/301.0848	301.0841	2.3
74	16.03		20S-ginsenoside Rh2								667.4425/	667.4421	0.6	RSZZG
75	16.39		unidentified		496.3405/						540.3302/
76	16.81	267	tanshinone IIA		295.1361/	295.1334	9.1							DS
					/317.1165	317.1154	3.5
77	17.31		miltirone		283.1709/	283.1698	3.9							DS
					/305.1525	305.1517	2.6

Danshen, Huaihua, Maodongqing, Chansu, Chuanxiong, Renshen Jingye Zongzaogan, and Rengong Niuhuang are abbreviated as DS, HH, MDQ, CS, CX, RSZZG, and RGNH, respectively.