Toward the Development of Personalized Syndrome Discriminant Systems: A Discriminant System for Hypertension with Liver Yang Hyperactivity Syndrome

Table 1

Potential biomarkers for hypertension with liver Yang hyperactivity syndrome.

No.	RT (min)	Exact mass	Ion mode	KEGG	Identified metabolites	Formula	Pathway
1	3.62	121.0891	+	C05332	Phenylethylamine	C8H11N	Phenylalanine metabolism
2	3.85	179.0582	+	C01586	Hippuric acid	C9H9NO3	Phenylalanine metabolism
3	9.81	837.7058	+	C01190	Glucosylceramide (d18:1/26:1(17Z))	C50H95NO8	Sphingolipid metabolism
4	10.26	519.3325	+	C04230	LysoPC(18:2(9Z,12Z))	C30H50NO7P	Glycerophospholipid metabolism
5	0.92	147.0532	_	C00025	L-Glutamic acid	C5H9NO4	Arginine and proline metabolism
6	0.92	192.0270	_	C00158	Citric acid	C6H8O7	Citrate cycle (TCA cycle)
7	1.06	118.0266	_	C00042	Succinic acid	C4H6O4	Citrate cycle (TCA cycle)
8	8.76	352.2250	_	C00584	Prostaglandin E2	C20H32O5	Arachidonic acid metabolism
9	12.38	825.5309	+	C00157	PC (18:4 (6Z, 9Z, 12Z, 15Z)/22:6 (4Z, 7Z, 10Z, 13Z, 16Z, 19Z)	C48H76NO8P	Glycerophospholipid metabolism
10	12.56	677.4996	+	C00350	PE (16:0/15:0)	C36H72NO8P	Glycerophospholipid metabolism
11	13.51	290.2245	+	C03917	Dihydrotestosterone	C19H30O2	Steroid hormone biosynthesis
12	13.67	288.2089	+	C00535	Testosterone	C19H28O2	Steroid hormone biosynthesis
13	13.79	917.6626	+	C06125	3-O-Sulfogalactosylceramide (d18:1/26:1(17Z))	C50H95NO11S	Sphingolipid metabolism
14	13.84	889.6490	+	C01290	Lactosylceramide (d18:1/18:0)	C48H91NO13	Sphingolipid metabolism
15	13.99	839.7214	+	C01190	Glucosylceramide (d18:1/26:0)	C50H97NO8	Sphingolipid metabolism
16	14.15	392.2927	+	C02528	Chenodeoxycholic acid	C24H40O4	Primary bile acid biosynthesis
17	14.20	702.5675	+	C00550	SM (d18:0/16:1(9Z))	C39H79N2O6P	Sphingolipid metabolism
18	14.21	663.6529	+	C00195	Ceramide (d18:1/25:0)	C43H85NO3	Sphingolipid metabolism
19	14.26	334.2508	+	C13713	Tetrahydrodeoxycorticosterone	C21H34O3	Steroid hormone biosynthesis
20	14.32	312.2301	+	C14831	8 (R)-Hydroperoxylinoleic acid	C18H32O4	Linoleic acid metabolism
21	14.37	290.2245	+	C00523	Androsterone	C19H30O2	Steroid hormone biosynthesis
22	14.46	481.4495	+	C00195	Ceramide (d18:1/12:0)	C30H59NO3	Sphingolipid metabolism
23	14.49	912.8146	+	C00422	TG (18:1 (9Z)/18:2 (9Z, 12Z)/20:0) [iso6]	C59H108O6	Glycerophospholipid metabolism
24	8.36	416.3290	_	C01673	Calcitriol	C27H44O3	Steroid biosynthesis
25	8.93	430.3083	_	C17337	7α-Hydroxy-3-oxo-4-cholestenoate	C27H44O2	Primary bile acid biosynthesis
26	9.78	314.2457	_	C14828	9, 10-DHOME	C18H34O4	Linoleic acid metabolism
27	9.95	430.3083	_	C05455	7α-Hydroxy-cholestene-3-one	C27H44O2	Primary bile acid biosynthesis

KEGG, Kyoto Encyclopedia of Genes and Genomes; RT, retention time.