title: Analytical strategy to investigate 3,4-methylenedioxypyrovalerone (MDPV) metabolites in consumers' urine by high-resolution mass spectrometry.
abstract: The potential of high-resolution mass spectrometry (HRMS) for the investigation of human in vivo metabolism of 3,4-methylenedioxypyrovalerone (MDPV) using urine collected from a consumer (this is, in non-controlled experiments) has been investigated. As a control sample was not available, the common approach based on the comparison of a control/blank sample and samples collected after drug intake could not be used. Alternatively, an investigation based on common fragmentation pathways was applied, assuming that most metabolites share some fragments with the parent drug. An extension of this approach was also applied based on the fragmentation pathway of those metabolites identified in urine samples in the first step. The use of MS(E) experiments (sequential acquisition of mass spectra at low and high collision energy) has been crucial to this aim as it allowed promoting fragmentation in the collision cell without any previous precursor ion selection. MDPV belongs to the group of new psychoactive substances (NPS), being known as the "cannibal drug". This substance is being abused more and more and is associated with dangerous side effects. The human metabolites (both phase I and phase II) were detected and tentatively identified by accurate mass full-spectrum measurements using ultra-high performance liquid chromatography coupled to hybrid quadrupole time-of-flight mass spectrometry (UHPLC-QTOF MS). Following this strategy, up to 10 phase I metabolites, together with some glucuronides and sulphates, were detected and tentative structures were proposed. Several compounds identified in this work have not been previously reported in the literature.
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. SosBaynat, 12071, Castellón, Spain. ibanezm@uji.es.
authors.forename: María
authors.initials: M
authors.lastname: Ibáñez
authors.affiliation: Bioanalysis Research Group, IMIM, Hospital del Mar Medical Research Institute, Doctor Aiguader 88, 08003, Barcelona, Spain.
authors.forename: Óscar J
authors.initials: ÓJ
authors.lastname: Pozo
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. SosBaynat, 12071, Castellón, Spain.
authors.forename: Juan V
authors.initials: JV
authors.lastname: Sancho
authors.affiliation: Addictions Treatment Unit Grao-Clínico, Valencia, Spain.
authors.forename: Teresa
authors.initials: T
authors.lastname: Orengo
authors.affiliation: School of Medicine, University CEU-Cardenal Herrera, Calle de Grecia, 31, 12006, Castellón, Spain.|Psychiatry Department, Consorcio Hospitalario Provincial de Castellón, Av. Doctor Clará, 19, 12002, Castellón, Spain.
authors.forename: Gonzalo
authors.initials: G
authors.lastname: Haro
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Avda. SosBaynat, 12071, Castellón, Spain.
authors.forename: Félix
authors.initials: F
authors.lastname: Hernández
mesh_terms: D000328:Adult; D052117:Benzodioxoles / Q000737:chemistry / Q000378:metabolism / Q000652:urine*; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D006801:Humans; D013287:Illicit Drugs / Q000737:chemistry / Q000378:metabolism / Q000652:urine*; D008297:Male; D013058:Mass Spectrometry / Q000379:methods*; D015394:Molecular Structure; D011759:Pyrrolidines / Q000737:chemistry / Q000378:metabolism / Q000652:urine*; D000094982:Synthetic Cathinone
chemical_list: D052117:Benzodioxoles; D013287:Illicit Drugs; D011759:Pyrrolidines; D000094982:Synthetic Cathinone
keywords: 3,4-Methylenedioxypyrovalerone; Liquid chromatography; Metabolism; New psychoactive substances; Time-of-flight mass spectrometry; Urine