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.