Subcellular Fraction | Cofactor | Metabolite IDa | LC/TOF-MSE Data | Molecular Mass | Molecular Formula | Presence in In Vivo Sample | ||
---|---|---|---|---|---|---|---|---|
tR | Ionized Molecule | Diagnostic FI or NL | ||||||
min | m/z | m/z or Da | Da | |||||
Substrate: senkyunolide I | ||||||||
Rat liver microsomes | UDP-GlcUA | M15G-1 | 12.71 | [M + Na]+/423.1259 | NL, 176.0317 | 400.1369 | C18H24O10 | Rat bile and urine |
M15G-2 | 13.40 | [M + Na]+/423.1268 | NL, 176.0321 | Rat bile and urine | ||||
UDP-GlcUA + GSH | M15G-1 | 12.73 | [M + Na]+/423.1266 | NL, 176.0323 | Rat bile and urine | |||
M15G-2 | 13.40 | [M + Na]+/423.1266 | NL, 176.0323 | Rat bile and urine | ||||
M15GSH-1 | 14.70 | [M + H]+/514.1844 | NL, 129.0425 | 513.1781 | C22H31N3O9S | Rat bile | ||
[M − H]−/512.1703 | FI, 272.0886 | |||||||
M15GSH-2 | 15.67 | [M + H]+/514.1857 | NL, 129.0428 | Rat bile | ||||
[M − H]−/512.1702 | FI, 272.0882 | |||||||
Human liver microsomes | UDP-GlcUA | M15G-1 | 12.72 | [M + Na]+/423.1264 | NL, 176.0318 | 400.1369 | C18H24O10 | Human urine |
M15G-2 | 13.38 | [M + Na]+/423.1267 | NL, 176.0321 | Human urine | ||||
UDP-GlcUA + GSH | M15G-1 | 12.72 | [M + Na]+/423.1252 | NL, 176.0323 | Human urine | |||
M15G-2 | 13.40 | [M + Na]+/423.1268 | NL, 176.0324 | Human urine | ||||
M15GSH-1 | 14.71 | [M + H]+/514.1846 | NL, 129.0422 | 513.1781 | C22H31N3O9S | ND in human samples | ||
[M − H]−/512.1700 | FI, 272.0883 | |||||||
M15GSH-2 | 15.67 | [M + H]+/514.1860 | NL, 129.0428 | ND in human samples | ||||
[M − H]−/512.1703 | FI, 272.0883 | |||||||
Substrate: senkyunolide G | ||||||||
Rat liver microsomes | UDP-GlcUA | M12G | 16.63 | [M + Na]+/407.1319 | NL, 176.0319 | 384.1420 | C18H24O9 | Rat bile and urine |
FI, fragment ion; LC/TOF-MS, liquid chromatography/time-of-flight mass spectrometry; ND, not detected; NL, neutral loss; tR, retention time.
↵a Metabolite ID provides information regarding parent compound, metabolite type, and metabolite isomer. For instance, M15 in M15G-1 denotes that the compound is a metabolite of senkyunolide I (15). The subscript letter G denotes glucuronide, and the subscript number 1 denotes the first eluted metabolite isomer. The subscript letter GSH denotes dehydrated glutathione conjugate. M12G indicates that only one senkyunolide G glucuronide was detected.