WALDBRONN, Germany—Key to determining the safety of a drug is knowing how it will behave with the human body or its ADME properties. In vitro, this determination generally involves LC/MSn techniques, but while the instruments have advanced greatly, the ability to rapidly interpret the resulting data has not.
Thus, researchers at Agilent Technologies devised a systematic approach to metabolite identification by LC/MSn that integrates automated software-aided data interpretation. They presented their work in the Journal of Mass Spectrometry (2006, 41, 248-255).
The researchers monitored the metabolism of the well characterized drug buspirone in extracts from rat cells using capillary LC coupled to ion trap and ESI-TOF MS and analyzed the data with ACD/MS Manager and ACD/ChemSketch software. Using these conditions, they were able to identify novel ion peaks that coeluted with major products and might have been missed through manual inspection. Thus, the combination of analytical and chemometric methods opens the possibility of identification of novel products that might have ADME implications.