Successful adaption of a forensic toxicological screening workflow employing nontargeted liquid chromatography-tandem mass spectrometry to water analysis

Electrophoresis
Julia StegerHerbert Oberacher

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 t...Continue Reading

References

Jan 15, 2003·Journal of Mass Spectrometry : JMS·Herbert OberacherChristian G Huber
Nov 2, 2004·Analytical Chemistry·Tineke N DecaesteckerJan F Van Bocxlaer
Jun 20, 2006·Forensic Science International : Synergy·Frank T PetersFrank Musshoff
Jul 22, 2006·Clinical Chemistry·François-Ludovic SauvagePierre Marquet
Aug 10, 2006·Analytical and Bioanalytical Chemistry·Marion PavlicHerbert Oberacher
Mar 17, 2010·Analytical and Bioanalytical Chemistry·Martin KraussJuliane Hollender
Mar 4, 2011·Analytical and Bioanalytical Chemistry·Herbert OberacherSebastian Dresen
Oct 4, 2011·Drug Testing and Analysis·Philipp Würtinger, Herbert Oberacher
Dec 8, 2011·Analytical Chemistry·Susan D Richardson
Apr 6, 2012·Analytical and Bioanalytical Chemistry·Marco Zedda, Christian Zwiener
Sep 4, 2013·Journal of Analytical Toxicology·Thomas G RosanoThomas A Swift
Nov 28, 2013·Mass Spectrometry Reviews·John D ChapmanChristophe D Masselon
Sep 11, 2014·Journal of Hazardous Materials·Félix HernándezFrancisco J López
May 16, 2015·Analytical and Bioanalytical Chemistry·Emma L SchymanskiJuliane Hollender
Sep 30, 2015·Environmental Science & Technology·Pablo Gago-FerreroNikolaos S Thomaidis

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Citations

Jan 18, 2019·Annual Review of Food Science and Technology·Bing ShaoYongning Wu
Dec 7, 2018·Analytical and Bioanalytical Chemistry·Vera ReinstadlerHerbert Oberacher
Feb 7, 2018·Environmental Science & Technology·Katherine A PhillipsJohn F Wambaugh

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