title: Combined Liquid Chromatography-Infrared Ion Spectroscopy for Identification of Regioisomeric Drug Metabolites.
abstract: High-performance liquid chromatography was used in combination with infrared ion spectroscopy for the identification of positional isomers of hydroxy-atorvastatins, the primary metabolites of the drug atorvastatin. The results demonstrate the direct applicability of infrared ion spectroscopy in the field of drug metabolism and, more generally, its promising role in state-of-the-art analytical laboratories for the identification of small molecules buried in complex mixtures. In combination with chromatographic separation, infrared spectroscopy of mass-selected ions provides a promising new route for the identification of the molecular structures of unknown m/z peaks in a mass spectrum. We demonstrate that currently existing experimental protocols allow the measurement of an IR spectrum from less than 10 ng of sample obtained in a collected HPLC fraction.
authors.affiliation: Radboud University , Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525ED, Nijmegen, The Netherlands.
authors.forename: Jonathan
authors.identifier: 0000-0001-9537-4117
authors.initials: J
authors.lastname: Martens
authors.affiliation: Pharmacokinetics, Dynamics & Metabolism, Janssen R&D, B-2340, Beerse, Belgium.
authors.forename: Valerie
authors.initials: V
authors.lastname: Koppen
authors.affiliation: Radboud University , Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525ED, Nijmegen, The Netherlands.
authors.forename: Giel
authors.initials: G
authors.lastname: Berden
authors.affiliation: Pharmacokinetics, Dynamics & Metabolism, Janssen R&D, B-2340, Beerse, Belgium.
authors.forename: Filip
authors.initials: F
authors.lastname: Cuyckens
authors.affiliation: Radboud University , Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525ED, Nijmegen, The Netherlands.|van't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 908, 1098XH, Amsterdam, The Netherlands.
authors.forename: Jos
authors.initials: J
authors.lastname: Oomens
mesh_terms: D000069059:Atorvastatin / Q000032:analysis / Q000378:metabolism; D002851:Chromatography, High Pressure Liquid; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000378:metabolism; D013055:Spectrophotometry, Infrared; D013237:Stereoisomerism; D053719:Tandem Mass Spectrometry
chemical_list: D004364:Pharmaceutical Preparations; D000069059:Atorvastatin