Analytical and Bioanalytical Chemistry

, Volume 407, Issue 29, pp 8773–8785 | Cite as

A data-independent acquisition workflow for qualitative screening of new psychoactive substances in biological samples

  • Juliet Kinyua
  • Noelia Negreira
  • María Ibáñez
  • Lubertus Bijlsma
  • Félix Hernández
  • Adrian CovaciEmail author
  • Alexander L. N. van Nuijs
Research Paper


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.


Designer 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.

Supplementary material

216_2015_9036_MOESM1_ESM.pdf (860 kb)
ESM 1 (PDF 859 kb)


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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Juliet Kinyua
    • 1
  • Noelia Negreira
    • 1
  • María Ibáñez
    • 2
  • Lubertus Bijlsma
    • 2
  • Félix Hernández
    • 2
  • Adrian Covaci
    • 1
    Email author
  • Alexander L. N. van Nuijs
    • 1
  1. 1.Toxicological Center, Department of Pharmaceutical Sciences, Campus Drie EikenUniversity of AntwerpAntwerpBelgium
  2. 2.Research Institute for Pesticides and WaterUniversity Jaume ICastellón de la PlanaSpain

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