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Article Dans Une Revue Drug Testing and Analysis Année : 2022

Characterization of new psychoactive substances by integrating benchtop NMR to multi‐technique databases

Résumé

New psychoactive substances (NPS) have become a serious threat to public health due to their ability to be sold on the street or over the internet. NPS are either derived from commercial drugs that are misused for recreational purposes rather than medical use, or they are substances whose structure has been slightly modified. To regulate NPS, it is essential to accurately characterize them, either to recognize molecules that were previously identified or to quickly elucidate the structure of unknown ones. Most approaches rely on the determination of the exact mass obtained by high-resolution mass spectrometry, which requires expensive equipment. This motivated us to develop a workflow in which elucidation is assisted with databases and does not rely on exact mass determination. This workflow combines 1D and 2D NMR measurements performed on a benchtop spectrometer with IR spectroscopy to create a multi-technique database for characterizing pure and mixed NPS. The experimental database was created with 57 entries, mostly from seizures, comprising mainly cathinones, cannabinoids, amphetamines, arylcyclohexylamines, and fentanyl. A blind validation of the workflow was carried out on a set of six unknown seizures. In the first three cases, AF, AB-FUBINACA, and a mixture of 2C-I and 2C-E could be straightforwardly identified with the help of their reference spectra in the database. The next two samples were elucidated for the first time with the help of the database, revealing NEK and MPHP substances. Finally, precise quantification of each characterized NPS was obtained to track NPS trafficking networks.

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Chimie
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hal-03800479 , version 1 (31-05-2024)

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Thomas Castaing-Cordier, Alejandra Benavides Restrepo, Damien Dubois, Virginie Ladroue, Fabrice Besacier, et al.. Characterization of new psychoactive substances by integrating benchtop NMR to multi‐technique databases. Drug Testing and Analysis, 2022, 14 (9), pp.1629-1638. ⟨10.1002/dta.3332⟩. ⟨hal-03800479⟩
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