Journal of Analytical Methods in Chemistry

Research Article

Identification of Metabolites of Aurantio-Obtusin in Rats Using Ultra-High-Performance Liquid Chromatography-Q-Exactive Orbitrap Mass Spectrometry with Parallel Reaction Monitoring

Table 1

The retention time and mass spectrometric data of AO metabolites.


Peak	t_R	Theoretical mass m/z	Experimental mass m/z	Error (ppm)	Formula [M-H]^-	MS/MS fragment	Identification/reactions

1	11.67	329.06557	329.06631	−1.11	C₁₇H₁₃O₇	MS²[329]:314.0428(100), 299.0192(43), 285.0410(10), 271.0246(3), 243.0290(1)	AO
2	11.49	329.06557	329.06743	2.29	C₁₇H₁₃O₇	MS²[329]:314.0429(100), 299.0190(35), 285.0412(5)	Isomer of AO
3	11.86	329.06557	329.06589	−2.39	C₁₇H₁₃O₇	MS²[329]: 299.0197(100), 314.0431(42), 271.0246(39), 285.0408(10)	Isomer of AO
4	10.96	299.05611	299.05530	−2.71	C₁₆H₁₁O₆	MS²[299]: 284.0320(100)	Demethoxylation of AO
5	11.57	299.05611	299.05603	−0.27	C₁₆H₁₁O₆	MS²[299]: 284.0323(100)	Demethoxylation of AO
6	7.47	345.06159	345.06104	0.55	C₁₇H₁₃O₈	MS²[345]: 315.0145(100), 330.0379(30)	Hydroxylation of AO
7	7.57	345.06159	345.06094	0.45	C₁₇H₁₃O₈	MS²[345]: 315.0146(100), 330.0374(40)	Hydroxylation of AO
8	7.75	345.06159	345.06104	0.55	C₁₇H₁₃O₈	MS²[345]:315.0143(100)	Hydroxylation of AO
9	5.34	409.02326	409.02316	−0.81	C₁₇H₁₃O₁₀S	MS²[409]: 314.0434 (100), 329.0660 (52)	Sulfation of AO
10	7.37	409.02326	409.02307	−1.1	C₁₇H₁₃O₁₀S	MS²[409]: 329.0662(100), 314.0430 (97), 299.0197 (6)	Sulfation of AO
11	8.16	409.02326	409.02322	−0.04	C₁₇H₁₃O₁₀S	MS²[409]:314.0430 (100), 329.0663 (40), 299.0192 (28)	Sulfation of AO
12	6.86	475.08820	475.08728	−1.94	C₂₂H₁₉O₁₂	MS²[475]: 299.0557(100), 284.0323(38)	Glucuronidation and demethoxylation of AO
13	7.21	475.08820	475.08728	−1.94	C₂₂H₁₉O₁₂	MS²[475]: 299.0553(100), 284.0324(62)	Glucuronidation and demethoxylation of AO
14	8.99	475.08820	475.08829	0.19	C₂₂H₁₉O₁₂	MS²[475]: 299.0553(100), 284.0324(18)	Glucuronidation and demethoxylation of AO
15	6.09	491.08311	491.08316	0.09	C₂₂H₁₉O₁₃	MS²[491]: 315.0504(100), 300.0273(38)	Glucuronidation and demethylation of AO
16	6.72	491.08311	491.08292	−0.39	C₂₂ H₁₉ O₁₃	MS²[491]: 315.0509(100), 300.0275(98)	Glucuronidation and demethylation of AO
17	6.94	491.08311	491.08246	−1.33	C₂₂ H₁₉ O₁₃	MS²[491]: 315.0509(100), 300.0273(92)	Glucuronidation and demethylation of AO
18	7.04	491.08311	491.08279	−0.66	C₂₂ H₁₉ O₁₃	MS²[491]: 315.0504(100), 300.0269(48)	Glucuronidation and demethylation of AO
19	6.46	505.09876	505.09866	−0.21	C₂₃H₂₁O₁₃	MS²[505]:314.0426 (100), 329.0660 (44), 299.0191 (8)	Glucuronidation of AO
20	6.77	505.09876	505.09845	−0.62	C₂₃H₂₁O₁₃	MS²[505]:314.0430 (100), 329.0664 (44), 299.0189 (9)	Glucuronidation of AO
21	6.90	505.09876	505.09854	−0.44	C₂₃H₂₁O₁₃	MS²[505]:314.0430(100), 329.0664(60), 299.0191(7)	Glucuronidation of AO
22	7.30	505.09876	505.09860	−0.32	C₂₃H₂₁O₁₃	MS²[505]: 329.0661(100), 314.0426(70)	Glucuronidation of AO
23	5.44	521.09258	521.09387	0.37	C₂₃H₂₁O₁₄	MS²[521]: 345.0608(100), 330.0375(48)	Glucuronidation and hydroxylation of AO
24	7.57	521.09258	521.09332	−0.69	C₂₃H₂₁O₁₄	MS²[521]: 330.0379(100), 345.0611(83), 315.0140 (13)	Glucuronidation and hydroxylation of AO
25	7.85	521.09258	521.09241	−2.43	C₂₃H₂₁O₁₄	MS²[521]: 345.0611(100), 330.0369(80)	Glucuronidation and hydroxylation of AO
26	5.36	585.05418	585.05524	−0.07	C₂₃H₂₁O₁₆S	MS²[585]: 329.0663(100), 314.0431(28), 299.0197(2)	Glucuronidation and sulfation of AO
27	5.60	585.05418	585.05524	−0.07	C₂₃H₂₁O₁₆S	MS²[585]: 329.0663(100), 314.0432(26), 299.0196(1)	Glucuronidation and sulfation of AO
28	5.17	681.13109	681.13062	−2.30	C₂₉H₂₉O₁₉	MS²[681]: 329.0662(100), 314.0429(38), 299.0197(2)	Diglucuronidation of AO
29	5.15	651.12029	651.12103	1.14	C₂₈H₂₇O₁₈	MS²[651]:284.0322(100), 299.0557(85)	Diglucuronidation and demethoxylation of AO
30	5.39	651.12029	651.12457	6.58	C₂₈H₂₇O₁₈	MS²[651]:284.0325(100), 299.0564(85)	Diglucuronidation and demethoxylation of AO
31	5.45	651.12029	651.12079	0.77	C₂₈H₂₇O₁₈	MS²[651]:299.0569(100)	Diglucuronidation and demethoxylation of AO
32	5.10	667.11520	667.11713	2.89	C₂₈H₂₇O₁₉	MS²[667]:300.0278(100), 315.0514(87)	Diglucuronidation and demethylation of AO
33	5.22	667.11520	667.11749	3.43	C₂₈H₂₇O₁₉	MS²[667]:300.0277(100), 187.0064(97), 315.0515(57)	Diglucuronidation and demethylation of AO
34	5.33	697.12577	697.12738	2.31	C₂₉H₂₉O₂₀	MS²[697]: 345.0613(100), 521.0936(10)	Diglucuronidation and hydroxylation of AO
35	4.96	697.12577	697.12847	3.88	C₂₉H₂₉O₂₀	MS²[697]: 345.0610 (100)	Diglucuronidation and hydroxylation of AO
36	12.08	315.05102	315.05042	−1.92	C₁₆H₁₁O₇	MS²[315]: 300.0273 (100)	Demethylation of AO