Evidence-Based Complementary and Alternative Medicine

Research Article

Identification and Analysis of Chemical Constituents and Rat Serum Metabolites in Gushuling Using UPLC-Q-TOF/MS Coupled with Novel Informatics UNIFI Platform

Table 2

The chemical constituents of the GSL blood prototype identified by UPLC-Q-TOF-MS.


NO.	Observed RT (min)	Formula	Observed m/z	Mass error (ppm)	Adducts	Fragment (+/-)	Identification	Structure class	Origin

1	5.26	C₁₆H₁₈O₉	353.0846	−9.2	[M−H]⁻	93.0350	Chlorogenic acid	Phenylpropanoids (phenylpropionic acid)	YYH
2	8.40	C₂₇H₄₄O₇	481.3201	8.5	[M+H]⁺	175.1189, 288.2025	Ecdysterone	Steroids	NX
3	12.30	C₄₃H₆₈O₁₄	853.4568	−2.8	[M+HCOO]⁻	137.0231, 312.1296	1-O-{(3β,5ξ,9ξ)-3-[(6-Methyl-β-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-β-D-glucopyranose	Triterpenoids	NX
4	12.72	C₃₈H₄₈O₂₀	823.2644	−2.7	[M−H]⁻	214.9992, 312.1294	Diphylloside A	Flavonoids	YYH
5	13.01	C₃₇H₄₆O₁₉	793.2537	−3.0	[M−H]⁻	631.2019	Epimedoside D	Flavonoids	YYH
6	13.34	C₃₂H₃₈O₁₅	661.2083	−8.3	[M−H]⁻, [M+HCOO]⁻	353.0997	Epimedoside A	Flavonoids	YYH
7	17.58	C₃₉H₅₀O₁₉	883.2807	−8.0	[M+HCOO]⁻	675.2247	Epimedin A	Flavonoids	YYH
8	18.44	C₃₈H₄₈O₁₈	853.2745	−3.2	[M+HCOO]⁻, [M+Cl]⁻	252.0406, 366.1081, 645.2177	Epimedin B	Flavonoids	YYH
		C₃₈H₄₈O₁₈	809.2861	−0.2	[M+H]⁺	369.1333, 531.1842	Epimedin B	Flavonoids	YYH
9	18.92	C₃₉H₅₀O₁₉	867.2915	−1.6	[M+HCOO]⁻	366.1059, 659.2331	Epimedin C	Flavonoids	YYH
		C₃₉H₅₀O₁₉	823.3031	1.5	[M+H]⁺	136.0765, 531.1840	Epimedin C	Flavonoids	YYH
10	19.20	C₃₃H₄₀O₁₅	721.2341	−1.2	[M+HCOO]⁻, [M+Cl]⁻	367.1163	Icariin	Flavonoids	YYH
		C₃₃H₄₀O₁₅	677.2413	−4.0	[M+H]⁺	313.0683, 369.1314, 531.1844	Icariin	Flavonoids	YYH
11	19.45	C₂₅H₃₀O₈	481.1812	−4.3	[M+Na]⁺	97.0644	Rubschisantherin	Phenylpropanoids (lignans)	NX
12	21.12	C₅₃H₈₂O₂₅	1117.5037	−3.2	[M−H]⁻	217.0817, 365.2313, 413.1985, 585.2846, 785.4175	Achyranthoside D	Triterpenoids	NX
13	21.21	C₄₈H₇₆O₁₉	955.4937	3.0	[M−H]⁻	413.1985, 585.2846, 785.4175	Ginsenoside Ro	Triterpenoids	NX
14	21.92	C₄₇H₇₂O₂₀	955.4622	8.2	[M−H]⁻	353.2213, 405.2627	Achyranthoside C	Triterpenoids	NX
15	22.99	C₃₂H₃₈O₁₄	645.2157	−4.9	[M−H]⁻	223.0270	Sagittatoside B	Flavonoids	YYH
16	23.89	C₂₇H₃₀O₁₀	513.1739	−5.3	[M−H]⁻	366.1082	Icariside II	Flavonoids	YYH
		C₂₇H₃₀O₁₀	515.1908	−0.8	[M+H]⁺	313.0671	Icariside II	Flavonoids	YYH
17	28.61	C₁₆H₃₀O₂	277.2140	0.6	[M+Na]⁺	223.1695	2,15-Hexadecanedione	Others	YYH
18	32.96	C₁₆H₂₂O₄	301.1382	−9.4	[M+Na]⁺, [M+H]⁺, [M+K]⁺	149.0216	DBP	Others	NX
19	38.18	C₁₈H₃₀O₂	279.2323	1.7	[M+H]⁺	95.0865	Linolenic acid	Organic acids	HQ
20	46.60	C₂₇H₃₀O₁₆	645.1256	4.4	[M+Cl]⁻	168.0420	Rutin	Flavonoids	YYH NX HQ
		C₂₇H₃₀O₁₆	633.1444	2.8	[M+Na]⁺, [M+K]⁺	207.0296	Rutin	Flavonoids	YYH NX HQ

YYH: Herba Epimedii; NX: Radix Achyranthis Bidentatae; HQ: Radix Astragali; Compared with a reference standard.