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

Simple item page
dc.contributor.authorMatey, José Manuel
dc.contributor.authorMenéndez-Quintanal, Luis Manuel
dc.contributor.authorMontalvo, Gemma
dc.contributor.authorGarcía-Ruiz, Carmen
dc.contributor.authorZapata Arráez, Félix
dc.contributor.departmentQuímica Analíticaes
dc.contributor.otherFacultad de Químicaes
dc.date.accessioned2025-09-03T07:32:32Z
dc.date.available2025-09-03T07:32:32Z
dc.date.issued2024-12-09
dc.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
dc.description.abstractCathinones (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.
dc.embargo.terms2027-03-31
dc.formatapplication/pdfes
dc.format.extent44es
dc.identifier.citationForensic Chemistry, 42, (2025), 100630
dc.identifier.doihttps://doi.org/10.1016/j.forc.2024.100630
dc.identifier.issnElectronic: 2468-1709
dc.identifier.urihttp://hdl.handle.net/10201/158064
dc.languageenges
dc.publisherElsevier B.V.es
dc.relationSin financiación externa a las Instituciones participanteses
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S2468170924000821?via%3Dihub
dc.relation.replaceshttps://doi.org/10.1016/j.forc.2024.100630es
dc.rightsinfo:eu-repo/semantics/embargoedAccesses
dc.subjectNew psychoactive substanceses
dc.subjectNPSes
dc.subjectSynthetic drugses
dc.subjectCathinoneses
dc.subjectBath saltses
dc.subjectHigh-resolution mass spectrometryes
dc.subjectHRMSes
dc.subjectOrbitrapes
dc.subjectPV8es
dc.subjectAlpha-pepes
dc.subjectDiagnostic ion fragmentses
dc.subjectPredictive fragment ions
dc.subjectPeridate
dc.subject.otherCDU::5 - Ciencias puras y naturales::54 - Química::543 - Química analíticaes
dc.titleNon-targeted detection of cathinones by high-resolution mass spectrometry based on their fragmentation pattern prediction. Application to pyrrolidine analogues in a hair case of PV8es
dc.typeinfo:eu-repo/semantics/articlees
dspace.entity.typePublicationes
relation.isAuthorOfPublication353fd926-6063-4cbb-a5ca-ae9860360e17
relation.isAuthorOfPublication.latestForDiscovery353fd926-6063-4cbb-a5ca-ae9860360e17
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
2025_AcceptedVersion_Non-targetedDetectionCathinonesHRMSFragmenttionPatternPrediction.pdf
Size:
1.44 MB
Format:
Adobe Portable Document Format
Description:
2025_AcceptedVersion_Non-targetedDetectionCathinonesHRMSFragmentationPatternPrediction
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
2.26 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Artículos