Publication: Non-targeted detection of cathinones by high-resolution mass spectrometry based on their fragmentation pattern prediction. Application to pyrrolidine analogues in a hair case of PV8
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Date
2024-12-09
Authors
Matey, José Manuel ; Menéndez-Quintanal, Luis Manuel ; Montalvo, Gemma ; García-Ruiz, Carmen ; Zapata Arráez, Félix
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Facultad de Química
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Publisher
Elsevier B.V.
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DOI
https://doi.org/10.1016/j.forc.2024.100630
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info:eu-repo/semantics/article
Description
© 2024, Elsevier. Once the embargo has passed this document will be available under the CC-BY-NC-ND 4.0 license. http://creativecommons.org/licenses/by-nc-nd/4.0. This document is the Accepted version of a Published Work that appeared in final form in Forensic Chemistry. To access the final edited and published work see https://doi.org/10.1016/j.forc.2024.100630
Abstract
Cathinones (i.e., beta-keto phenyl ethyl amines) are one of the most numerous and widespread categories among new psychoactive substances. A selective methodology based on diagnostic fragment criteria using high resolution mass spectrometry, is comprehensively evaluated. Based on the different fragmentation spectra that have been published in public databases such as mzCloud (www.mzcloud.org) and HighResNPS (www.highresnps.com), we have coded and evaluated the different analogues and substituents in the benzyl position (R1), in the α-alkyl chain (R3) and N-alkyl analogues (R4 and R5) for existing cathinones, especially focusing on tertiary amines containing a pyrrolidine ring. The proposed fragmentation pattern allows the prediction of the expected fragments for each type of cathinone. The detection of selective diagnostic fragments ions supports the identification among different cathinone analogues. In this work, the proposed methodology is extended from the primary data to the generation of peridate, through their conceptualization and proposed SQL searches. A real case of pyrrolidine cathinones not yet present on the illicit market or recently introduced is used as an example. Using this strategy and specific software, we were able to detect cathinones such as α-pyrrolidinoheptaphenone (PV8) in hair.
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Citation
Forensic Chemistry, 42, (2025), 100630
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2027-03-31
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