TABLE 2

Exact mass determinations (TOF-MS)

	Compound	Measured m/z ([M + H]⁺)	Calculated m/z ([M + H]⁺)	Error	Elemental Composition	DBE
				ppm
Parent	MonoHER	655.1872	655.1869	−0.6	C₂₉H₃₄O₁₇	13
M1/M2	MonoHER glucuronide	831.2161	831.2189	3.41	C₃₅H₄₂O₂₃	15
M3	Methyl-monoHER glucuronide	845.2352	845.2346	−0.73	C₃₆H₄₄O₂₃	15
M4	MonoCER	669.1684	669.1661	−3.41	C₂₉H₃₂O₁₈	14
M5	Methyl-monoHER	669.2028	669.2025	−0.38	C₃₀H₃₆O₁₇	13
M6	Methyl-monoCER	683.1838	683.1818	−2.97	C₃₀H₃₄O₁₈	14
M7	GSH-monoHER	960.2537	960.2551	1.39	C₃₉H₄₉N₃O₂₃S₁	17
M8	MonoHER diglucuronide	1007.2520	1007.2510	−1.04	C₄₁H₅₀O₂₉	17
M9	Methyl-monoHEG	523.1457	523.1446	−2.07	C₂₄H₂₆O₁₃	12
M10	MonoCER glucuronide	845.2029	845.1983	−5.53	C₃₅H₄₀O₂₄	16
M11	Methyl-monoCER glucuronide	859.2094	859.2139	5.22	C₃₆H₄₂O₂₄	16
M12	Dimethyl-monoHEG	537.1592	537.1603	1.99	C₂₅H₂₈O₁₃	12
M13	Dimethyl-monoHER	683.2170	683.2182	1.72	C₃₁H₃₈O₁₇	13
M14	DiHER	699.2129	699.2131	0.27	C₃₁H₃₈O₁₈	13
M15	TriHER	743.2430	743.2393	−4.98	C₃₃H₄₂O₁₉	13
M16	Methyl-diHER	713.2327	713.2288	−5.56	C₃₂H₄₀O₁₈	13
M17	Dimethyl-diHER	727.2450	727.2444	−0.84	C₃₃H₄₂O₁₈	13

DBE, double bond equivalent.