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Toxicological screening of urine for drugs by liquid chromatography/time‐of‐flight mass spectrometry with automated target library search based on elemental formulas
Author(s) -
Gergov Merja,
Boucher Brian,
Ojanperä Ilkka,
Vuori Erkki
Publication year - 2001
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.260
Subject(s) - chemistry , chromatography , mass spectrometry , urine , time of flight mass spectrometry , metabolite , liquid chromatography–mass spectrometry , organic chemistry , ion , biochemistry , ionization
The present study describes a novel approach for utilizing liquid chromatography/time‐of‐flight mass spectrometry (LC/TOFMS) in qualitative screening analysis. An LC/TOFMS method was developed for screening toxicologically relevant substances in urine samples. After solid phase extraction and LC separation, the method included full spectrum acquisition followed by automatic internal calibration, searching against a target library, and reporting positive identifications. The target library, containing 433 toxicologically relevant substances in the mass range of 105–734 Da, was created simply by entering the elemental formulas of substances into the instrument software for the calculation of their respective monoisotopic masses. In addition to parent drugs, the library contained selected urinary drug metabolites, based on their structures available in the literature. Identification was based on the exact masses of the compounds. The LC/TOFMS method provided 5–10 ppm mass accuracy for a majority of identified compounds in authentic urine samples. Compared with established thin‐layer and gas chromatographic methods, the LC/TOFMS method produced similar findings in urine with the additional advantage of metabolite identification without actual reference substances. Copyright © 2001 John Wiley & Sons, Ltd.