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

Table 2

Characterization of metabolites after injection of marein in plasma and urine.

No.	t (min)	Meas. m/z	Pred. m/z	Formula	Ion	Diff. (ppm)	Fragment ions	Metabolite	Location
M′0	7.52	449.1090	449.1089	C21H22O11	[M-H]^−	2.66	287.0523, 269.0458, 151.0034, 135.0448	M′	P, U
M′1	5.67	449.1101	449.1089	C21H22O11	[M-H]^−	3.13	287.0566, 269.0458, 151.0035, 135.0451	M′-2H + 2H	P, U
M′2	6.51	545.0620	545.0606	C21H22O15S	[M-H]^−	2.51	269.0435, 151.0064	M′ + OH + SO3	P, U
M′3	7.38	545.0624	545.0606	C21H22O15S	[M-H]^−	3.35	135.0404	M′ + OH + SO3	P, U
M′4	5.35	529.0683	529.0657	C21H22O14S	[M-H]^−	4.91	449.1099, 287.0565, 269.0458, 151.0034	M′ + SO3	P, U
M′5	6.94	529.0680	529.0657	C21H22O14S	[M-H]^−	4.31	449.1101, 287.0565, 269.0458, 151.0034	M′ + SO3	P, U
M′6	5.68	463.0898	463.0882	C21H20O12	[M-H]^−	3.50	301.0706, 287.0548, 151.0044	M′-2H + OH	P
M′7	7.38	463.0876	463.0882	C21H20O12	[M-H]^−	−1.27	287.0551, 151.0029	M′-2H + OH	P
M′8	5.70	447.0943	447.0932	C21H20O11	[M-H]^−	2.45	287.0536, 269.0446	M′-2H	P
M′9	6.18	447.0942	447.0932	C21H20O11	[M-H]^−	2.16	151.0028, 269.0459	M′-2H	P
M′10	7.38	447.0947	447.0932	C21H20O11	[M-H]^−	3.17	285.0415, 267.0301, 151.0034, 135.0448	M′-2H	P, U
M′11	8.03	433.1129	433.1140	C21H22O10	[M-H]^−	−2.56	257.0812, 151.0404, 135.0444	M′-OH	U
M′12	8.43	433.1135	433.1140	C21H22O10	[M-H]^−	−1.04	257.0812, 135.0444	M′-OH	U
M′13	9.74	433.1151	433.1140	C21H22O10	[M-H]^−	2.65	257.0821	M′-OH	P, U
M′14	6.86	463.1241	463.1245	C21H22O10	[M-H]^−	3.47	301.0721, 151.0034, 135.0448	M′ + CH3	P, U
M′15	7.23	463.1257	463.1245	C21H22O10	[M-H]^−	2.58	301.0709, 151.0027, 135.0443	M′ + CH3	P, U
M′16	9.25	463.1243	463.1245	C21H22O10	[M-H]^−	−0.62	301.0710, 151.0029, 135.0443	M′ + CH3	U
M′17	6.84	419.1346	419.1347	C21H24O9	[M-H]^−	−0.35	135.0442	M′ + 2H-2OH	U
M′18	4.85	625.1429	625.1410	C27H30O17	[M-H]^−	3.08	449.1105, 287.0561, 269.0453, 151.0035, 135.0448	M′ + GluA	P, U
M′19	5.20	625.1428	625.1410	C27H30O17	[M-H]^−	2.91	463.0875, 287.0553, 151.0028, 135.0442	M′ + GluA	P, U
M′20	6.38	625.1414	625.1410	C27H30O17	[M-H]^−	0.68	449.1089, 287.0548, 151.0027, 135.0438	M′+GluA	U
M′21	6.78	625.1430	625.1410	C27H30O17	[M-H]^−	3.23	449.1098, 287.0567, 269.0448, 151.0034, 135.0452	M′ + GluA	P, U
M′22	9.28	287.0555	287.0561	C15H12O6	[M-H]^−	−2.13	151.0051, 135.0436	M′-GluA	U
M′23	6.84	477.1051	477.1038	C22H22O12	[M-H]^−	2.68	301.0711, 151.0028, 135.0446	M′-2H + OH + CH3	P, U
M′24	7.58	477.1036	477.1038	C22H22O12	[M-H]^−	−0.50	301.0715, 151.0031, 135.0450	M′-2H + OH + CH3	U
M′25	8.64	477.1049	477.1038	C22H22O12	[M-H]^−	2.31	301.079, 151.0034, 135.0452	M′-2H + OH + CH3	P, U
M′26	9.45	477.1054	477.1038	C22H22O12	[M-H]^−	3.27	301.0723, 151.0033, 135.0449	M′-2H + OH + CH3	P
M′27	9.76	477.1052	477.1038	C22H22O12	[M-H]^−	2.94	301.0709, 151.0029	M′-2H + OH + CH3	P
M′28	5.35	543.0829	543.0814	C22H24O14S	[M-H]^−	2.76	135.0453	M' + CH3 + SO3	P, U
M′29	5.84	543.0832	543.0814	C22H24O14S	[M-H]^−	3.44	287.0559, 151.0012, 135.0454	M′ + CH3 + SO3	P, U
M′30	6.92	543.0812	543.0814	C22H24O14S	[M-H]^−	−0.26	287.0516, 135.0449	M′ + CH3 + SO3	U
M′31	7.42	543.0818	543.0814	C22H24O14S	[M-H]^−	0.74	287.0547, 151.001, 135.0432	M′ + CH3 + SO3	U

Note. M′0: marein, P: plasma, U: urine, and common metabolites for both modes of administration.