title: 4F-PBP (4'-fluoro-α-pyrrolidinobutyrophenone), a new substance of abuse: Structural characterization and purity NMR profiling.
abstract: The rapidly growing problem of new psychoactive substances (NPS) makes the time management for international control a real challenge, with the traditional detection methods becoming increasingly inadequate. NPS screening technologies, such as NMR, which allows multiple substances to be detected, characterized and quantified simultaneously from a single sample, offers a rapid solution to this problem. This study describes the application of NMR to the simultaneous detection, characterization and quantification of samples of white powders seized by the Portuguese Police. 4F-PBP (4'-fluoro-α-pyrolidinobutyrophenone) a new synthetic psychoactive cathinone cut with myo-inositol was found in two seized products. The structural characterization of 4F-PBP was elucidated in the mixture, and confirmed after isolation from the matrix by (1)H, (13)C, (19)F NMR and MS. Myo-inositol was found for the first time as a cutting agent of cathinones. Furthermore another seized product was characterized as being MDPBP, with a high degree of purity, and its spectroscopic elucidation enabled the correction of (13)C NMR literature assignments.
authors.affiliation: Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal. Electronic address: hmgaspar@ciencias.ulisboa.pt.
authors.forename: Helena
authors.initials: H
authors.lastname: Gaspar
authors.affiliation: Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.
authors.forename: Soraia
authors.initials: S
authors.lastname: Bronze
authors.affiliation: Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.
authors.forename: Sara
authors.initials: S
authors.lastname: Ciríaco
authors.affiliation: Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal; Laboratório de Polícia Cientifica da Polícia Judiciária, Novo edifício-sede da Polícia Judiciária, Rua Gomes Freire, 169-007 Lisboa, Portugal.
authors.forename: Cláudio Rafael
authors.initials: CR
authors.lastname: Queirós
authors.affiliation: Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal; Laboratório de Polícia Cientifica da Polícia Judiciária, Novo edifício-sede da Polícia Judiciária, Rua Gomes Freire, 169-007 Lisboa, Portugal.
authors.forename: Ana
authors.initials: A
authors.lastname: Matias
authors.affiliation: Laboratório de Polícia Cientifica da Polícia Judiciária, Novo edifício-sede da Polícia Judiciária, Rua Gomes Freire, 169-007 Lisboa, Portugal.
authors.forename: João
authors.initials: J
authors.lastname: Rodrigues
authors.affiliation: Centro de Química Estrutural, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.
authors.forename: Cristina
authors.initials: C
authors.lastname: Oliveira
authors.affiliation: Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal; Laboratório de FTICR e espectrometria de massa estrutural, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.
authors.forename: Carlos
authors.initials: C
authors.lastname: Cordeiro
authors.affiliation: Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.
authors.forename: Susana
authors.initials: S
authors.lastname: Santos
mesh_terms: D000470:Alkaloids / Q000737:chemistry*; D002090:Butyrophenones / Q000737:chemistry*; D004340:Drug Contamination; D053593:Forensic Toxicology; D008401:Gas Chromatography-Mass Spectrometry; D013287:Illicit Drugs / Q000737:chemistry*; D007294:Inositol / Q000032:analysis; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D011619:Psychotropic Drugs / Q000737:chemistry*; D011759:Pyrrolidines / Q000737:chemistry*
chemical_list: C000606094:4'-fluoro-alpha-pyrrolidinobutyrophenone; D000470:Alkaloids; D002090:Butyrophenones; D013287:Illicit Drugs; D011619:Psychotropic Drugs; D011759:Pyrrolidines; D007294:Inositol; C023665:cathinone
keywords: 4F-PBP; Cathinones; Designer drugs; Fluoropyrolidinobutyrophenone; NMR; Pyrolidinophenone; Quantification