Table 1.

Mass spectral data for the metabolites and standards.

Compound	m/z	RTb(min)	MS2 (fragment ions, m/z)	HRMS
				measureda	calculated
GSH-BDA-Nα-ornithine standard 7a	488	24.4	470, 452, 359, 341	488.1806	488.1810
Hepatocyte metabolite	488	24.4	470, 452, 359, 341	488.1813	488.1810
GSH-BDA-Nδ-ornithine standard 7b	488	31.8	470, 359, 342, 227, 213	488.1815	488.1810
Hepatocyte metabolite	488	31.9	470, 359, 342, 227, 213	488.1825	488.1810
GSH-BDA- N1-spermidine standard 8a	501	23.7	483, 372, 355, 301,227	501.2489	501.2490
Hepatocyte metabolite	501	23	483, 372, 355, 301, 227	n.d.c	501.2490
GSH-BDA-N8-spermidine standard 8b	501	28.4	483, 372, 228	501.2491	501.2490
Hepatocyte metabolite	501	28.5	483, 372, 228	n.d.	501.2490
GSH-BDA-putrescine 9	444	34.4	426, 315	444.1890	444.1911
Hepatocyte metabolite	444	34.4	n.d.	n.d.	444.1911
GSH-BDA-cadaverine standard 11	458	41.6	440, 329	458.2051	458.2068
GSH-BDA-spermine standard 10	558	19.6	540, 429, 355, 285	558.3085	558.3068
NAC-BDA-Nα-ornithine standard	344	37.2	326, 308, 266, 221, 197	n.d.	344.1275
NAC-BDA-Nδ-ornithine standard	344	50.5	326, 308, 280, 215	n.d.	344.1275
NAC-BDA-N1-spermidine standard 12a	357	32.2	340, 322, 286, 268, 250, 211, 140	357.1939	357.1955
[12C4]Urinary metabolite	357	35.4	340, 322, 286, 268, 250, 211, 140	357.1948	357.1955
[13C4]Urinary metabolite	361	35.4	344, 326, 290, 272, 254, 215, 144
NAC-BDA-N8-spermidine standard 12b	357	37.1	340, 300, 228	357.1958	357.1955
[12C4]Urinary metabolite	357	38.9	340, 300, 228	n.d.	357.1955
[13C4]Urinary metabolite	361	38.9	344, 304, 232
NAC-BDA-N1-spermidine sulfoxide standard	373	7.8	373, 244, 226, 155, 122	373.1913	373.1904
NAC-BDA-N8-spermidine sulfoxide standard	373	8.2	373, 244, 226, 193, 176	373.1922	373.1904

^a[M+H⁺] (m/z),

^bRT = retention time;

^cn.d. = not determined.

Data was acquired using HPLC Method 1 with 10 mM ammonium formate, pH 2.8.