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Feature-Based Molecular Network for New Psychoactive Substance Identification: The Case of Synthetic Cannabinoids in
Romain Magny1,2, Bertrand Lefrère1, Emmanuel Roulland3
1Laboratoire de Toxicologie, Fédération de Toxicologie, AH-HP, Hôpital Lariboisière, 75010 Paris, France.
Journal of the American Society for Mass Spectrometry
|August 26, 2024
Summary
This study identifies new synthetic cannabinoids and their metabolites in e-liquids, urine, and hair using molecular networks. The findings highlight the utility of this approach for detecting novel psychoactive substances.
Area of Science:
- Forensic Chemistry
- Analytical Chemistry
- Toxicology
Background:
- Detection of new psychoactive substances (NPS), including synthetic cannabinoids, in biological samples presents significant analytical challenges.
- Untargeted analytical approaches coupled with bioinformatic tools like molecular networks are crucial for identifying these emerging compounds.
Purpose of the Study:
- To identify synthetic cannabinoids and their metabolites in seized e-liquid, urine, and hair samples from a patient with neuropsychiatric disorders.
- To demonstrate the effectiveness of molecular network strategy in detecting closely related NPS and their metabolites.
Main Methods:
- Comprehensive analysis of e-liquid using GC-EI-MS, 1H NMR, and LC-HR-MS/MS.
- Data processing utilizing molecular network strategy for untargeted analysis.
- Analysis of biological samples (urine and hair) for the presence of synthetic cannabinoids and their metabolites.
Main Results:
- Identified synthetic cannabinoids (MDMB-4en-PINACA, EDMB-4en-PINACA, MMB-4en-PINACA, MDMB-5F-PICA) and transesterification products in e-liquid.
- Detected MDMB-4en-PINACA metabolites (butanoic acid derivatives, glucuronide conjugate) in urine.
- Confirmed presence of MDMB-4en-PINACA and MDMB-5F-PICA in hair samples.
Conclusions:
- The molecular network strategy is effective for identifying novel synthetic cannabinoids and their metabolites in complex matrices.
- This approach aids in the comprehensive detection of NPS, crucial for forensic and clinical toxicology.
- Further development of strategies to anchor molecular networks is needed for enhanced NPS identification.
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