A data-independent acquisition workflow for qualitative screening of new psychoactive substances in biological samples
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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.
KeywordsDesigner drugs All-ions MS/MS LC-QTOFMS 25B-NBOMe Suspect screening Qualitative screening
We would like to thank the staff at Toxicological Center (UA), Philanthropic Educational Organization (PEO), and American Association of University Women (AAUW) for their support. We would like to thank Dr. Kristof Maudens for providing the samples used in the application of the workflow. Financial support: EU International Training Network SEWPROF (Marie Curie—grant number 317205). Dr. Alexander van Nuijs and Dr. Noelia Negreira acknowledge the Flanders Foundation for Research (FWO) and University of Antwerp for their post-doctoral fellowships. The University Jaume I acknowledge the financial support from Generalitat Valenciana (Group of Excellence Prometeo II 2014/023); ISIC 2012/16 and from the Spanish Ministry of Economy and Competitiveness (Project Ref CTQ2012-36189).
Conflict of interest
The authors declare that they have no competing interests.
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