Identification of “Multiple Components-Multiple Targets-Multiple Pathways” Associated with Naoxintong Capsule in the Treatment of Heart Diseases Using UPLC/Q-TOF-MS and Network Pharmacology

Table 2

MS data in (+/−) ESI modes and the identification results for the constituents in NXT.

Peak number	RT (min)	Identification	Mode	MS (m/z)	Composition	Herbal source
1	0.647	Arginine	Pos/Neg	174.2024	C6H14N4O2	PT
2	0.702	Valine	Pos	117.1478	C5H11NO2	PT
3	0.721	Proline	Pos	115.1331	C5H9NO2	PT
4	0.776	Malic acid	Neg	134.0911	C4H6O5	RA
5	1.053	Citric acid	Neg	192.1286	C6H8O7	RA
6	1.201	D-5-oxoproline	Neg	129.1174	C5H7NO3	RAS
7	1.201	L-5-oxoproline	Neg	129.1174	C5H7NO3	RAS
8	1.275	Succinic acid	Neg	118.0910	C4H6O4	RAS, RAB, PT
9	1.294	ρ-Coumaric acid	Pos	164.1601	C9H8O3	RAS
10	1.310	o-Phthalic acid	Pos	166.1294	C8H6O4	RAS
11	1.312	Adenosine	Pos	267.2403	C10H13N5O4	RAS, PT, RCX
12	1.331	Leucine	Pos	131.1688	C6H13NO2	PT
13	1.460	Isoleucine	Pos	131.1688	C6H13NO2	RAB
14	1.589	Gallic acid	Neg	170.1207	C7H6O5	RPR
15	2.199	Phenylalanine	Pos	165.1874	C9H11NO2	FC
16	2.459	Danshensu	Neg	198.1701	C9HO5	RSM
17	2.606	Palmitic acid	Neg	256.3380	C16H32O2	RAS, FC, RA, SCP
18	3.438	Senkyunolide B	Neg	204.2374	C12HO3	RCX
19	3.456	Senkyunolide C	Neg	204.2374	C12HO3	RCX
20	3.600	Protocatechuic aldehyde	Neg	138.1185	C7H6O3	RSM, RC
21	3.974	Mulberroside A	Neg	568.5277	C26H32O14	RM
22	4.122	Gallicin	Neg	184.1453	C8H8O5	RPR
23	4.230	Hydroxysafflor yellow A	Pos/Neg	612.5364	CHO	FC
24	4.232	7-Hydroxycoumarin	Pos	162.1457	C9H6O3	RM
25	4.565	Vanillic acid	Neg	168.1459	C8H8O4	RCX, RPR
26	4.694	Benzoic acid	Neg	122.1209	C7H6O2	RPR
27	4.935	Epicatechin	Neg	290.2674	CHO	CS
28	5.157	Catechin	Neg	290.2674	CHO	RPR
29	5.212	Albiflorin	Pos	480.4653	C23H28O11	RPR
30	5.730	Quercetin-7-O-glucoside	Neg	464.3754	C21H20O12	FC
31	5.952	Rutin	Neg	610.5203	CHO	RA
32	5.970	Calycosin	Neg	284.2679	C16H12O5	RA
33	5.988	Calycosin-7-O-glucoside	Pos	446.4075	CHO	RA
34	5.989	Ferulic acid	Neg	194.1815	C10H10O4	RA, RCX, RAS, RAB
35	6.321	Paeoniflorin	Pos	480.466	C23H28O11	RPR
36	6.358	Pentagalloylglucose	Neg	940.68	C41H32O26	RPR
37	6.413	Kaempferol-3-O-rutinoside	Pos/Neg	594.5179	C27H30O15	FC
38	6.654	3,5-Di-O-caffeoylquinic acid	Pos/Neg	516.4573	C25H24O12	CS
39	6.987	Dicaffeoylquinic acid	Neg	516.1275	C25H24O12	RCX
40	7.042	Z-Butylidenephthalide	Neg	188.2259	C12H12O2	RCX
41	7.210	Salvianolic acid A	Neg	494.4578	C26H22O10	RSM
42	7.449	4-Hydroxyl-3-butylphthalide	Pos	206.2346	C12H14O3	RCX
43	7.540	Salvianolic acid B	Neg	718.6220	CHO	RSM
44	7.688	Ononin	Pos	430.4107	CHO	CS
45	7.763	Senkyunolide F	Pos	206.1017	C12H14O3	RCX, RAS
46	7.855	Salvianolic acid E	Neg	718.1512	C36H30O16	RSM
47	8.243	Biochanin A	Pos/Neg	284.2689	CHO	CS
48	8.262	(6aR,11aR)-3-Hydroxy-9,10-dimethoxy pterocarpan	Pos	300.3107	C17H16O5	RA
49	8.594	N1-N5-(Z)-N10-(E)-tri-p-coumaroylspermidine	Pos	583.2703	C34H37N3O6	FC
50	8.740	Benzoylpaeoniflorin	Pos	584.5723	C30H32O12	RPR
51	9.518	Pratensein	Neg	300.0679	C16H12O6	RA
52	9.611	Hydroxyl calendic acid	Neg	294.4342	C18H30O3	SP
53	9.648	Trans-oxyresveratrol	Pos	244.2435	C14H12O4	RM
54	10.240	Formononetin	Pos/Neg	268.2580	C16H12O4	RA
55	10.405	Astragaloside IV	Neg	784.4633	C41H68O14	RA
56	10.590	Senkyunolide H	Neg	220.2305	C12H12O4	RCX
57	10.978	Astragaloside II	Neg	826.4701	C43H70O15	RA
58	11.311	Soyasaponin I	Neg	942.5145	C48H78O18	RA
59	11.422	Methyl tanshinonate	Pos	338.1087	C20H18O5	RSM
60	11.588	Carnosic acid	Neg	332.4311	C20H28O4	RSM
61	11.644	Kaempferol-3-O-glucoside	Neg	448.3752	C21H20O11	FC
62	11.699	Hydroxytanshinone IIA	Pos	310.1199	C19H18O4	RSM
63	11.792	3-Butylidene-7-hydroxyphalide	Neg	204.2331	C12H12O3	RCX
64	11.921	Tanshinone II-B	Pos	310.1187	C19H18O4	RSM
65	12.198	Senkyunolide A	Pos	192.2516	C12H16O2	RCX
66	12.975	Salvianolic acid F	Neg	314.0735	C17H14O6	RSM
67	13.196	Kumatakenin	Neg	314.3359	C17H14O6	RA
68	13.233	3-n-Butylphthalide	Pos	190.2356	C12H14O2	RCX
69	13.474	(Z)-ligustilide	Pos	190.2109	C12H14O2	RAS
70	13.483	(E)-ligustilide	Pos	190.2109	C12H14O2	RAS
71	13.917	Trijuganone B	Pos	280.1107	C18H16O3	RSM
72	16.098	Cryptotanshinone	Neg	296.3642	C19H20O3	RSM
73	16.394	Senkyunolide M	Pos	278.1565	C16H22O4	RCX
74	17.503	O-Phthalic anhydride	Pos	148.0207	C8H4O3	FC
75	17.614	Chlorogenic acid	Neg	354.3120	C16H18O9	CS
76	18.076	Tanshinone IIA	Pos	294.3430	C19H18O3	RSM
77	18.205	Angelicide	Pos	380.1917	C24H28O4	RCX
78	20.460	Carthamidin	Pos	288.2575	C15H12O6	FC
79	22.078	Linoleic acid	Neg	280.2387	C18H32O2	SP
80	22.659	Acetyl-11-keto-β-boswellic acid	Pos/Neg	512.7458	C32H48O5	FK
81	22.881	Oleanolic acid	Neg	456.3652	C30H48O3	RSM

“a” refers to the component has been verified by standard substance.