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MS E with mass defect filtering for in vitro and in vivo metabolite identification
Author(s) -
Bateman Kevin P.,
CastroPerez Jose,
Wrona Mark,
Shockcor John P.,
Yu Kate,
Oballa Renata,
NicollGriffith Deborah A.
Publication year - 2007
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.2996
Subject(s) - chemistry , metabolite , mass spectrometry , in vivo , chromatography , mass , identification (biology) , in vitro , mass spectrum , biochemistry , botany , microbiology and biotechnology , biology
Abstract Metabolite identification studies involve the detection and structural characterization of the biotransformation products of drug candidates. These experiments are necessary throughout the drug discovery and development process. The use of high‐resolution chromatography and high‐resolution mass spectrometry together with data processing using mass defect filtering is described for in vitro and in vivo metabolite identification studies. Data collection was done using UPLC™ coupled with an orthogonal hybrid quadrupole time‐of‐flight mass spectrometer. This experimental approach enabled the use of MS E data collection (where E represents collision energy) which has previously been shown to be a powerful approach for metabolite identification studies. Post‐acquisition processing with a prototype mass defect filtering program was used to eliminate endogenous interferences in the study samples, greatly enhancing the discovery of metabolites. The ease of this approach is illustrated by results showing the detection and structural characterization of metabolites in plasma from a preclinical rat pharmacokinetic study. Copyright © 2007 John Wiley & Sons, Ltd.