title: A data-independent acquisition workflow for qualitative screening of new psychoactive substances in biological samples.
abstract: Identification of new psychoactive substances (NPS) is challenging. Developing targeted methods for their analysis can be difficult and costly due to their impermanence on the drug scene. Accurate-mass mass spectrometry (AMMS) using a quadrupole time-of-flight (QTOF) analyzer can be useful for wide-scope screening since it provides sensitive, full-spectrum MS data. Our article presents a qualitative screening workflow based on data-independent acquisition mode (all-ions MS/MS) on liquid chromatography (LC) coupled to QTOFMS for the detection and identification of NPS in biological matrices. The workflow combines and structures fundamentals of target and suspect screening data processing techniques in a structured algorithm. This allows the detection and tentative identification of NPS and their metabolites. We have applied the workflow to two actual case studies involving drug intoxications where we detected and confirmed the parent compounds ketamine, 25B-NBOMe, 25C-NBOMe, and several predicted phase I and II metabolites not previously reported in urine and serum samples. The screening workflow demonstrates the added value for the detection and identification of NPS in biological matrices.
authors.affiliation: Toxicological Center, Department of Pharmaceutical Sciences, Campus Drie Eiken, University of Antwerp, Universiteitsplein 1, 2610, Antwerp, Belgium.
authors.forename: Juliet
authors.initials: J
authors.lastname: Kinyua
authors.affiliation: Toxicological Center, Department of Pharmaceutical Sciences, Campus Drie Eiken, University of Antwerp, Universiteitsplein 1, 2610, Antwerp, Belgium.
authors.forename: Noelia
authors.initials: N
authors.lastname: Negreira
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avenida Sos Baynat s/n, 12071, Castellón de la Plana, Spain.
authors.forename: María
authors.initials: M
authors.lastname: Ibáñez
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avenida Sos Baynat s/n, 12071, Castellón de la Plana, Spain.
authors.forename: Lubertus
authors.initials: L
authors.lastname: Bijlsma
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avenida Sos Baynat s/n, 12071, Castellón de la Plana, Spain.
authors.forename: Félix
authors.initials: F
authors.lastname: Hernández
authors.affiliation: Toxicological Center, Department of Pharmaceutical Sciences, Campus Drie Eiken, University of Antwerp, Universiteitsplein 1, 2610, Antwerp, Belgium. adrian.covaci@uantwerpen.be.
authors.forename: Adrian
authors.initials: A
authors.lastname: Covaci
authors.affiliation: Toxicological Center, Department of Pharmaceutical Sciences, Campus Drie Eiken, University of Antwerp, Universiteitsplein 1, 2610, Antwerp, Belgium.
authors.forename: Alexander L N
authors.initials: AL
authors.lastname: van Nuijs
mesh_terms: D000840:Anisoles / Q000097:blood / Q000378:metabolism / Q000652:urine; D001596:Benzylamines / Q000097:blood / Q000378:metabolism / Q000652:urine; D002853:Chromatography, Liquid / Q000379:methods; D015198:Designer Drugs / Q000032:analysis / Q000378:metabolism / Q000493:pharmacokinetics; D006801:Humans; D007649:Ketamine / Q000097:blood / Q000652:urine; D010627:Phenethylamines / Q000097:blood / Q000378:metabolism / Q000652:urine; D011619:Psychotropic Drugs / Q000097:blood* / Q000378:metabolism / Q000652:urine*; D015813:Substance Abuse Detection / Q000379:methods*; D053719:Tandem Mass Spectrometry / Q000379:methods*; D057188:Workflow
chemical_list: D000840:Anisoles; D001596:Benzylamines; D015198:Designer Drugs; D010627:Phenethylamines; D011619:Psychotropic Drugs; D007649:Ketamine; C000601106:2-(4-chloro-2,5-dimethoxyphenyl)-N-((2-methoxyphenyl)methyl)ethanamine; C000595926:2-(4-bromo-2,5-dimethoxyphenyl)-N-((2-methoxyphenyl)methyl)ethanamine
keywords: 25B-NBOMe; All-ions MS/MS; Designer drugs; LC-QTOFMS; Qualitative screening; Suspect screening