Integrated UPLC-Q-TOF-MS/MS and Network Pharmacology Approach to Investigating the Metabolic Profile of Marein of Coreopsis tinctoria Nutt.

Table 1

Characterization of metabolites after oral administration of marein in plasma and urine.

No.	t (min)	Meas. m/z	Pred. m/z	Formula	Ion	Diff. (ppm)	Fragment ions	Metabolite	Location
M1	5.62	495.0775	495.0780	C21H20O14	[M-H]−	−0.97	151.0034, 135.0426	M-2H + 3OH	P
M2	6.37	495.0779	495.0708	C21H20O14	[M-H]^−	−0.16	301.0352, 151.0022, 135.0445	M-2H + 3OH	P
M3	5.65	479.0818	479.0831	C21H20O13	[M-H]^−	−2.58	151.0031, 269.0442, 135.0438	M-2H + 2OH	P
M4	6.34	479.0817	479.0831	C21H20O13	[M-H]^−	−2.93	151.0033, 135.0438	M-2H + 2OH	P
M5	5.58	463.0884	463.0882	C21H20O12	[M-H]^−	0.50	287.0553, 269.0446, 151.0028, 135.0443	M-2H + OH	P, U
M6	5.99	463.0877	463.0882	C21H20O12	[M-H]^−	−0.97	301.0709, 287.0552, 269.0445, 151.0028, 135.0444	M-2H + OH	P, U
M7	7.17	463.0878	463.0882	C21H20O12	[M-H]^−	−0.80	301.0711, 287.0546, 269.0444, 151.0028, 135.0443	M-2H + OH	P, U
M8	7.55	463.0879	463.0882	C21H20O12	[M-H]^−	−0.63	301.0711, 287.0546, 269.0440, 151.0028, 135.0443	M-2H + OH	P
M9	7.85	463.0873	463.0882	C21H20O12	[M-H]^−	−1.77	301.0713, 287.0511, 269.0443, 151.0027, 135.0443	M-2H + OH	P
M10	8.13	463.0878	463.0882	C21H20O12	[M-H]^−	−0.73	287.0548, 269.0452, 151.0026, 135.0442	M-2H + OH	P
M11	8.47	479.1205	479.1195	C22H22O12	[M-H]^−	2.13	303.0871, 269.0457, 151.0028	M + OH + CH3	U
M12	9.27	479.1209	479.1195	C22H22O12	[M-H]^−	3.11	303.0870, 151.0027, 135.0443	M + OH + CH3	U
M13	7.32	447.0930	447.0932	C21H20O11	[M-H]^−	−0.44	285.0395, 151.0025, 135.0444	M-2H	P
M14	7.52	491.1194	491.1195	C23H24O12	[M-H]^−	−0.06	315.0866, 151.0028, 135.0442	M + CH3CO	P, U
M15	7.94	491.1188	491.1195	C23H24O12	[M-H]^−	−1.26	315.0865, 269.0443, 151.0021, 135.0441	M + CH3CO	P, U
M16	8.13	491.1197	491.1195	C23H24O12	[M-H]^−	0.59	315.0860, 151.0027, 135.0446	M + CH3CO	U
M17	9.33	491.1190	491.1195	C23H24O12	[M-H]^−	−0.98	315.0863, 151.0029, 135.0445	M + CH3CO	P, U
M18	9.77	491.1191	491.1195	C23H24O12	[M-H]^−	−0.79	315.0869, 151.0030, 135.0443	M + CH3CO	P, U
M19	10.26	491.1193	491.1195	C23H24O12	[M-H]^−	−0.31	315.0866, 151.0027, 135.0444	M + CH3CO	P, U
M20	6.36	641.1367	641.1359	C27H30O18	[M-H]^−	1.19	465.1026, 303.0857, 151.0026	M + OH + CH3 + GluA	U
M21	6.74	641.1337	641.1359	C27H30O18	[M-H]^−	−2.22	465.1017, 303.0866, 151.0028, 135.0442	M + OH + CH3 + GluA	U
M22	5.07	625.1410	625.1410	C27H30O17	[M-H]^−	0.03	449.1087, 287.0551, 151.0023, 135.0448	M + GluA	P
M23	6.73	625.1410	625.1410	C27H30O17	[M-H]^−	−0.01	449.1058, 287.0553, 269.0461, 151.0025, 135.0447	M + GluA	P
M24	9.15	287.0552	287.0561	C15H12O6	[M-H]^−	−3.14	135.0447	M-GluA	P
M25	6.16	477.1034	477.1038	C22H22O12	[M-H]^−	−0.75	301.0706, 151.0027, 135.0442	M-2H + OH + CH3	P, U
M26	6.80	477.1035	477.1038	C22H22O12	[M-H]^−	−0.63	301.0708, 151.0029, 135.0444	M-2H + OH + CH3	P, U
M27	7.46	477.1036	477.1038	C22H22O12	[M-H]^−	−0.38	301.0710, 151.0028, 135.0452	M-2H + OH + CH3	P, U
M28	8.56	477.1038	477.1038	C22H22O12	[M-H]^−	0.00	301.0706, 151.0026, 135.0443	M-2H + OH + CH3	P, U
M29	9.07	477.1038	477.1038	C22H22O12	[M-H]^−	−0.10	301.0708, 151.0027, 135.0442	M-2H + OH + CH3	P, U
M30	9.70	477.1045	477.1038	C22H22O12	[M-H]^−	1.36	301.0714, 151.0028, 135.0479	M-2H + OH + CH3	P, U

Note. M: marein; P: plasma; U: urine; and common metabolites for both modes of administration.