title: Chemical characterization of synthetic cannabinoids by electrospray ionization FT-ICR mass spectrometry.
abstract: The synthetic cannabinoids (SCs) represent the most recent advent of the new psychotropic substances (NPS) and has become popularly known to mitigate the effects of the Δ(9)-THC. The SCs are dissolved in organic solvents and sprayed in a dry herbal blend. However, little information is reported on active ingredients of SCs as well as the excipients or diluents added to the herbal blend. In this work, the direct infusion electrospray ionization Fourier transform ion cyclotron mass spectrometry technique (ESI-FT-ICR MS) was applied to explore the chemical composition of nine samples of herbal extract blends, where a total of 11 SCs (UR-144, JWH-073, XLR-11, JWH-250, JWH-122, AM-2201, AKB48, JWH-210, JWH-081, MAM-2201 and 5F-AKB48) were identified in the positive ionization mode, ESI(+), and other 44 chemical species (saturated and unsaturated fatty acids, sugars, flavonoids, etc.) were detected in the negative ionization mode, ESI(-). Additionally, CID experiments were performed, and fragmentation pathways were proposed to identify the connectivity of SCs. Thus, the direct infusion ESI-FT-ICR MS technique is a powerful tool in forensic chemistry that enables the rapid and unequivocal way for the determination of molecular formula, the degree of unsaturation (DBE-double bond equivalent) and exact mass (<1ppm) of a total of 55 chemical species without the prior separation step.
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil.
authors.forename: Jade B
authors.initials: JB
authors.lastname: Kill
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil; Instituto Federal do Espírito Santo, 29106-010 Vila Velha, ES, Brazil.
authors.forename: Izabela F
authors.initials: IF
authors.lastname: Oliveira
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil.
authors.forename: Lilian V
authors.initials: LV
authors.lastname: Tose
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil.
authors.forename: Helber B
authors.initials: HB
authors.lastname: Costa
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil.
authors.forename: Ricardo M
authors.initials: RM
authors.lastname: Kuster
authors.affiliation: Instituto Nacional de Criminalística, Polícia Federal, Ministério da Justiça, 74001-970, 70610-200 Brasília, DF, Brazil.
authors.forename: Leandro F
authors.initials: LF
authors.lastname: Machado
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil.
authors.forename: Radigya M
authors.initials: RM
authors.lastname: Correia
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil.
authors.forename: Rayza R T
authors.initials: RRT
authors.lastname: Rodrigues
authors.affiliation: Instituto de Química, Universidade Federal de Goiás, 74001-970 Goiânia, GO, Brazil.
authors.forename: Géssica A
authors.initials: GA
authors.lastname: Vasconcellos
authors.affiliation: Instituto de Química, Universidade Federal de Goiás, 74001-970 Goiânia, GO, Brazil. Electronic address: boniek@ufg.br.
authors.forename: Boniek G
authors.initials: BG
authors.lastname: Vaz
authors.affiliation: Laboratório de Petroleômica e Química Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil; Instituto Federal do Espírito Santo, 29106-010 Vila Velha, ES, Brazil. Electronic address: wandersonromao@gmail.com.
authors.forename: Wanderson
authors.initials: W
authors.lastname: Romão
mesh_terms: D002186:Cannabinoids / Q000737:chemistry*; D005583:Fourier Analysis; D006801:Humans; D057230:Limit of Detection; D021241:Spectrometry, Mass, Electrospray Ionization; D015813:Substance Abuse Detection
chemical_list: D002186:Cannabinoids
keywords: ESI-FT-ICR MS; Marijuana; Mass spectrometry; NPS; Synthetic cannabinoids