TABLE 1

Summary of metabolite profiling data obtain from LC/Q-TOF MS for DIOB incubated with RLMs in the presence of NADPH, NAL, and GSH or NAC

M1–M5 were the metabolites detected in microsomal incubations, and M1′–M5′ were the biomimetic DIOB oxidation products.

Description	Formula	Calculated Mass	Measured Mass	Absolute Error	Relative Error	Retention Time
		[M+H]⁺		mDa	ppm	min
M1	C₃₇H₅₀N₅O₁₄S	820.3069	820.3032	3.9	4.7	10.1
M1′			820.3038	3.6	4.5
M2 and M3	C₂₉H₃₄O₁₁N₃S	632.1909	632.1897	2.2	3.5	9.8 and 10.0
M2′ and M3′			632.1898	2.2	3.5
M4	C₃₉H₅₁O₁₇N₆S₂	939.2736	939.2747	1.1	1.2	9.5
M4′			939.2743	1.0	1.1
M5	C₃₂H₄₂N₃O₁₁S	676.2535	676.2480	5.4	8.1	10.0
M5′			676.2490	4.6	7.8