TABLE 6

Summary of key mass spectral data for anacetrapib and its metabolites in the rat and monkey

Parent or MetaboliteChemical Structure and Proposed Fragmentation SchemeMolecular Ion [M-H]−Molecular Ion [M + H]+Characteristic CID Fragment Ions
m/zm/zm/z
ParentEmbedded Image638325, 314, 283
M1Embedded Image622578, 312
M2Embedded Image638594, 325
M3Embedded Image638620, 594, 312
M4Embedded Image798622
M5Embedded Image814638, 594, 325
M6Embedded Image828652
M7Embedded Image830654
M8Embedded Image830654, 636
M9aEmbedded Image945816, 798, 638, 308
M10Embedded Image796620
M11Embedded Image666646, 269
M12Embedded Image814638, 620
M13Embedded Image846670

  • Glu, glucuronic acid.

  • ↵a The regiochemistry of hydroxylation and glutathione addition shown is tentative and is based only on mass spectral fragmentation and on the collective knowledge of the overall metabolic routes of anacetrapib.