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

Table 3

Identification of the metabolites from GSL in vivo.

NO.	Observed RT (min)	Formula	Observed m/z	Mass error (ppm)	Adducts	Identification
M1	4.8	C39H52O20	875.2792	5.2	[M+Cl]^−	Epimedin C + H2 + O
M2	7.4	C28H47N3O9S	646.2978	−5.8	[M+HCOO]^−	Linolenic acid + H2O + C10H15N3O6S
M3	7.57	C32H55NO11S	696.3213	3.2	[M+Cl]^−	Ecdysterone + H2+H2O + C5H7NO3S
M4	7.72	C27H45O12P	591.2631	9.3	[M−H]^−	Ecdysterone + 2x(+O) + HPO3
M5	7.73	C27H47O12P	629.2539	6.4	[M+Cl]^−	Ecdysterone + O + H2O + HPO3
M6	7.89	C24H31O9P	493.1677	8.9	[M−H]^−	Rubschisantherin − COO + HPO3
M7	8.24	C25H30O10	535.1793	−5.2	[M+HCOO]^−	Rubschisantherin + 2x(+O)
M8	8.41	C37H59N3O15S	852.3433	8.4	[M+Cl]^−	Ecdysterone + 2x(+O) + C10H15N3O6S
M9	14.8	C24H30O7	429.193	2.7	[M−H]^−	Rubschisantherin + O – COO
M10	16.62	C33H36O21	803.1385	−7.2	[M+Cl]^−	Rutin − H2O + C6H8O6
M11	19.74	C39H48O19	865.2694	−8.9	[M+HCOO]^−	Epimedin A − H2O
M12	19.79	C38H46O20	821.2456	−6.6	[M−H]^−	Sagittatoside B + C6H8O6
M13	20.03	C24H30O6	413.199	4.9	[M−H]^−	Rubschisantherin − COO
M14	20.04	C38H46O18	835.2618	−5.8	[M + HCOO]^−	Epimedin B – H2O
M15	22.34	C27H46O8	497.3131	2.2	[M−H]^−	Ecdysterone + H2O
M16	23.09	C33H40O14	659.2317	−4.3	[M−H]^−	Icariin + H2 – H2O
M17	24.63	C32H51NO12S	672.312	9.1	[M−H]^−	Ecdysterone + 2x(+O) + C5H7NO3S
M18	26.05	C18H34O4	313.2376	−2.9	[M−H]^−	Linolenic acid + 2x(+H2O)
M19	27.3	C18H31O6P	409.1519	−8.1	[M+Cl]^−	Linolenic acid + O + HPO3
M20	27.48	C27H49O11P	579.2972	5.5	[M−H]^−	Ecdysterone + H2 + H2O + HPO3
M21	27.59	C28H49N3O8S	586.3145	−4.1	[M−H]^−	Linolenic acid + 2x(+H2) + C10H15N3O6S
M22	27.85	C28H47N3O8S	630.3034	−5.3	[M+HCOO]^−	Linolenic acid + H2 + C10H15N3O6S
M23	27.88	C18H30O4	309.2043	−9.1	[M−H]^−	Linolenic acid + 2x(+O)
M24	28.66	C27H46O7	527.3212	−2.7	[M+HCOO]^−	Ecdysterone + H2
M25	28.82	C27H44O9	557.2997	5.4	[M+HCOO]^−	Ecdysterone + 2x(+O)
M26	28.83	C28H47N3O10S	616.2894	−2.7	[M−H]^−	Linolenic acid + O + H2O + C10H15N3O6S
M27	28.86	C32H55NO10S	680.3184	−8.6	[M+Cl]^−	Ecdysterone + 2x(+H2) + C5H7NO3S
M28	28.97	C32H51NO11S	656.3155	6.9	[M−H]^−	Ecdysterone + O + C5H7NO3S
M29	29.08	C27H44O8	531.2733	0.5	[M+Cl]^−	Ecdysterone + O
M30	30.24	C18H32O3	295.2255	−8	[M−H]^−	Linolenic acid + H2O
M31	31.03	C23H41NO7S	520.2627	7.8	[M+HCOO]^−	Linolenic acid + 2x(+H2O) + C5H7NO3S
M32	32.47	C32H47NO8S	640.2711	−0.7	[M+Cl]^−	Ecdysterone + 2x(−H2O) + C5H7NO3S
M33	34.78	C18H32O4	347.1975	−5.8	[M+Cl]^−	Linolenic acid + O + H2O
M34	34.9	C32H49NO10S	638.2981	−3.6	[M−H]^−	Ecdysterone + O – H2O + C5H7NO3S
M35	37.62	C23H30O4	369.2044	−7.4	[M−H]^−	Rubschisantherin + 2x(-COO)
M36	38.5	C34H45N3O12S	754.2396	−3	[M+Cl]^−	Rubschisantherin-COO + C10H15N3O6S
M37	40.72	C33H40O17	753.2191	−7.5	[M+HCOO]^−	Icariin + 2x(+O)
M38	41.15	C33H52O15	733.3252	−5	[M+HCOO]^−	Ecdysterone + 2x(+O) + C6H8O6
M39	44.28	C33H56O15	737.3607	0.7	[M+HCOO]^−	Ecdysterone + 2x(+H2O) + C6H8O6
M40	51.66	C33H40O23	803.1956	8.5	[M−H]^−	Rutin + H2O + C6H8O6
M41	53.66	C39H51O21P	921.2341	−1.5	[M+Cl]^−	Epimedin C + H2–H2O + HPO3
M42	53.67	C37H47N3O22S	916.2292	−0.9	[M−H]^−	Rutin + H2 + C10H15N3O6S

+H₂: reduction; +O: oxidation; +H₂O: hydration; +HPO₃: phosphorylation; +C₆H₈O₆: glucuronidation; +C₅H₇NO₃S: acetyl cysteine conjugation; +C₁₀H₁₅N₃O₆S: glutathione S-conjugation; –H₂O: dehydration; –COO: decarboxylation.