Table 1. Mass, retention time, chemical composition and analysis description for all identified metabolites in human (H) and rat urine (R).

	Metabolite Group	Mass (m/z)*	Retention Time (min)	Composition*	Analysis MRM HR-MS HR-MS2			Urine	Identification
A	10-NO2-OA	326.2	16.22	C18H32O4N	✓	✓	✓	H-R	NO2-18:1
	1	298.2	14.81	C16H28O4N	✓	✓	✓	H	NO2-16:1
	2	270.2	13.62	C14H24O4N	✓	✓	✓	H	NO2-14:1
	3	242.2	13.12	C12H20O4N	✓	✓	✓	H-R	NO2-12:1
B	1	328.1	10.45	C16H26O6N	✓	✓	✓	H-R	NO2-16:1-diCOOH
	2	300.1	8.80	C14H22O6N	✓	✓	✓	H-R	NO2-14:1-diCOOH
	3	272.1	7.40	C12H18O6N	✓	✓	✓	H	NO2-12:1-diCOOH
C	1	330.1	10.7	C16H28O6N	✓	✓		H	NO2-16:0-diCOOH
	2	302.1	9.63	C14H24O6N	✓	✓		H	NO2-14:0-diCOOH
	3	274.1	8.11	C12H20O6N	✓	✓	✓	H-R	NO2-12:0-diCOOH
	4	246.1	6.30	C10H16O6N	✓	✓	✓	H-R	NO2-10:0-diCOOH
	5	218.1	4.50	C8H12O6N	✓	✓	✓	H-R	NO2-8:0-diCOOH
D	1	489.2	13.68	C23H41O7N2S	✓			H-R	NO2-18:1-NAC
	2	461.2	12.60	C21H37O7N2S	✓			H-R	NO2-16:1-NAC
	3	433.2	11.80	C19H33O7N2S	✓			H-R	NO2-14:1-NAC
	4	405.2	11.48	C17H29O7N2S	✓			H	NO2-12:1-NAC
E	1	447.2	10.34	C21H39O6N2S	✓			H	NO2-18:1-Cys
	2	419.2	9.60	C19H35O6N2S	✓			H	NO2-16:1-Cys
	3	391.2	9.05	C17H31O6N2S	✓			H	NO2-14:1-Cys
F	1	381.1	7.43	C14H25O8N2S	✓	✓	✓	R	NO2-12:0-diCOOH-tau
	2	353.1	5.46	C12H21O8N2S	✓	✓	✓	R	NO2-10:0-diCOOH-tau
	3	325.1	3.09	C10H17O8N2S	✓	✓	✓	R	NO2-8:0-diCOOH-tau
G	1	368.1	8.30	C14H26O8NS		✓	✓	R	NO2-14:0-sulfo
	2a	340.1	7.70	C12H22O8NS		✓	✓	R	NO2-12:0-sulfo
	2b	340.1	10.50/11.20	C12H22O8NS		✓	✓	R	NO2-12:0-sulfo
H	1	382.1	7.50	C14H24O9NS		✓	✓	R	NO2-14:1-OH-sulfo or NO2-14:0-oxo-sulfo
	2	354.1	7.00	C12H20O9NS		✓	✓	R	NO2-12:1-OH-sulfo or NO2-12:0-oxo-sulfo
I	1	316.1	10.48	C15H26O6N	✓			H-R	NO2-15:0-diCOOH
	2	288.1	10.19	C13H22O6N	✓	✓		H-R	NO2-13:0-diCOOH
	3	260.1	7.48	C11H18O6N	✓	✓	✓	H-R	NO2-11:0-diCOOH
	4	232.1	6.42	C9H14O6N	✓			H-R	NO2-9:0-diCOOH

*Negative ion mode.