Abstract
Metabolite identification is a critical step in drug discovery and development. Finding metabolites by comparing sample data with control data is both difficult and tedious, despite the various software applications available. The objective of this work was to detect metabolites from liquid chromatography coupled mass spectrometry/mass spectrometry (MS/MS) data by using only the product ion mass spectrum. Molecules that have similar structures can be selected easily and rapidly from auto MS/MS data using partial least squares (PLS) for the product ion mass spectra. Major metabolites of verapamil from the fraction in the presence of Phase I co-factors are well known. Automated ion trap MS/MS data-dependent acquisition with PLS was successfully applied and the major known metabolites and one unexpected metabolite were detected. Their structures are elucidated in this paper. It is suggested that automated ion trap MS/MS data-dependent acquisition with PLS can be a useful tool in detecting metabolites and elucidating their structure.
