title: Successful adaption of a forensic toxicological screening workflow employing nontargeted liquid chromatography-tandem mass spectrometry to water analysis.
abstract: Forensic toxicology and environmental water analysis share the common interest and responsibility in ensuring comprehensive and reliable confirmation of drugs and pharmaceutical compounds in samples analyzed. Dealing with similar analytes, detection and identification techniques should be exchangeable between scientific disciplines. Herein, we demonstrate the successful adaption of a forensic toxicological screening workflow employing nontargeted LC/MS/MS under data-dependent acquisition control and subsequent database search to water analysis. The main modification involved processing of an increased sample volume with SPE (500 mL vs. 1-10 mL) to reach LODs in the low ng/L range. Tandem mass spectra acquired with a qTOF instrument were submitted to database search. The targeted data mining strategy was found to be sensitive and specific; automated search produced hardly any false results. To demonstrate the applicability of the adapted workflow to complex samples, 14 wastewater effluent samples collected on seven consecutive days at the local wastewater-treatment plant were analyzed. Of the 88,970 fragment ion mass spectra produced, 8.8% of spectra were successfully assigned to one of the 1040 reference compounds included in the database, and this enabled the identification of 51 compounds representing important illegal drugs, members of various pharmaceutical compound classes, and metabolites thereof.
authors.affiliation: Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria.
authors.forename: Julia
authors.initials: J
authors.lastname: Steger
authors.affiliation: Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria.
authors.forename: Kathrin
authors.initials: K
authors.lastname: Arnhard
authors.affiliation: Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria.
authors.forename: Sandra
authors.initials: S
authors.lastname: Haslacher
authors.affiliation: Innsbrucker Kommunalbetriebe AG, Innsbruck, Austria.
authors.forename: Klemens
authors.initials: K
authors.lastname: Geiger
authors.affiliation: Innsbrucker Kommunalbetriebe AG, Innsbruck, Austria.
authors.forename: Klaus
authors.initials: K
authors.lastname: Singer
authors.affiliation: Innsbrucker Kommunalbetriebe AG, Innsbruck, Austria.
authors.forename: Michael
authors.initials: M
authors.lastname: Schlapp
authors.affiliation: Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria.
authors.forename: Florian
authors.initials: F
authors.lastname: Pitterl
authors.affiliation: Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria.
authors.forename: Herbert
authors.initials: H
authors.lastname: Oberacher
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods*; D060766:Drinking Water / Q000737:chemistry*; D053593:Forensic Toxicology / Q000379:methods*; D004364:Pharmaceutical Preparations / Q000032:analysis / Q000737:chemistry / Q000302:isolation & purification; D053719:Tandem Mass Spectrometry / Q000379:methods*; D062065:Wastewater / Q000737:chemistry*; D014874:Water Pollutants, Chemical / Q000032:analysis / Q000737:chemistry / Q000302:isolation & purification
chemical_list: D060766:Drinking Water; D004364:Pharmaceutical Preparations; D062065:Wastewater; D014874:Water Pollutants, Chemical
keywords: Compound identification; Liquid chromatography; Tandem mass spectral library; Tandem mass spectrometry; Wastewater