TABLE 1

MonoHER and its metabolites identified in bile of mice by LC-DAD-TOF-MS

tRCompound[M + H]+ (m/z)Mass Change from ParentMain Fragment Ions (m/z)
min
Parent compound
Parent8.5    MonoHER6550509, 347, 303
Major metabolites
M15.6    MonoHER glucuronide831+176765, 685, 523, 347, 303
M26.3    MonoHER glucuronide831+176765, 685, 523, 347, 303
M36.9    Methyl-monoHER glucuronide845+190699, 537, 361, 317
M49.7    MonoCER669+14523, 463, 361
M511.1    Methyl-monoHER669+14523, 361, 317
M612.3    Methyl-monoCER683+28537, 375
Minor metabolites
M73.4    GSH-monoHER960+305814, 705, 652, 523, 371
M87.1    MonoHER diglucuronide1007+352861, 845, 831, 699, 523, 347
M97.6    Methyl-monoHEG523−132479, 361, 303
M107.8    MonoCER glucuronide845+190537, 361
M118.8    Methyl-monoCER glucuronide859+204551, 375
M1212.5    Dimethyl-monoHEG537−118375
M1314.8    Dimethyl-monoHER683+28537, 375
Impurities/metabolites
M149.4    DiHER699+44655, 523, 347
M1512.5    TriHER743+88622, 597, 435, 347
M1613.3    Methyl-diHER713+58537, 361
M1714.8    Dimethyl-diHER727+72537, 439, 361