. Author manuscript; available in PMC: 2008 Mar 17.

Published in final edited form as: J Biol Chem. 2007 Dec 19;283(8):4543–4559. doi: 10.1074/jbc.M706299200

Table 1.

APAP metabolite ions identified in the LC-MS-based metabolomic analysis of the urine samples from APAP-treated wild-type and Cyp2e1-null mice. Conditions for LC-MS analysis were described in the Experimental procedures. APAP metabolites and their in-source fragments were identified in the loadings plot of PCA model and further characterized by accurate mass measurement, MS² fragmentation and comparison with authentic standards.

Ions	RT (min)	[M+H]⁺	Formula	Identity
I	1.96	152.0700	C₈H₁₀NO₂⁺	APAP
I_i	1.96	110.0587	C₆H₈NO⁺	APAP fragment
II	1.86	271.0752	C₁₁H₁₅N₂O₄S⁺	Cys-APAP
II_i	1.86	140.0161	C₆H₆NOS⁺	Cys-APAP fragment
II_ii	1.86	208.0417	C₁₀H₁₀NO₂S⁺	Cys-APAP fragment
II_iii	1.86	182.0268	C₈H₈NO₂S⁺	Cys-APAP fragment
III	2.55	313.0860	C₁₃H₁₇N₂O₅S⁺	NAC-APAP
III_i	2.55	182.0267	C₈H₈NO₂S⁺	APAP-NAC fragment
IV	1.70	328.1045	C₁₄H₁₈NO₈⁺	APAP glucuronide
IV_i	1.70	152.0714	C₈H₁₀NO₂⁺	APAP glucuronide
V	1.89	232.0270	C₈H₁₁NO₅S⁺	APAP sulfate
VI	2.34	270.0437	C₁₁H₁₂NO₅S⁺	SAMP
VII	2.01	358.1138	C₁₅H₂₀NO₉⁺	3-methoxy-APAP-G
VII_i	2.01	182.0813	C₉H₁₂NO₃⁺	3-methoxy-APAP-G fragment
VIII	2.81	301.1183	C₁₆H₁₇N₂O₄⁺	3,3′-biacetaminophen
IX	4.54	281.0041	C₁₁H₉N₂O₃S₂⁺	benzothiazine compound