Toxicological screening of urine for drugs by liquid chromatography/time-of-flight mass spectrometry with automated target library search based on elemental formulas.

摘要: 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 toxicologically relevant substances urine samples. After solid phase extraction and LC separation, the included full spectrum acquisition followed by automatic internal calibration, searching against target library, reporting positive identifications. containing 433 range of 105-734 Da, created simply entering elemental formulas into instrument software calculation their respective monoisotopic masses. In addition to parent drugs, library contained selected urinary drug metabolites, based on structures available literature. Identification exact masses compounds. provided 5-10 ppm accuracy majority identified compounds authentic Compared with established thin-layer gas chromatographic methods, produced similar findings additional advantage metabolite identification without actual reference substances.