Identification of a new tert-leucinate class synthetic cannabinoid in powder and “spice-like” herbal incenses: Methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3,3-dimethyl-butanoate (5F-MDMB-PICA)

•Characterization of a new tert-leucinate class synthetic cannabinoid.•GC-EI-MS, HPLC-PDA, LCMS, ESI-HRMS and NMR data for 5F-MDMB-PICA.•First identification of 5F-MDMB-PICA in “spice like” herbal incenses.•IUPAC: methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3,3-dimethyl-butanoate.•Synonyms in NPS market: 5F-MDMB-2201, MDMB-2201.

A brown powder and different product packages of “spice-like” herbal incenses were analyzed using a systematic identification approach based on liquid chromatography with diode array detector (HPLC-PDA) and gas chromatography mass spectrometry (GC-MS) with computer based library search against spectral libraries. However, the most predominant compound in the methanolic sample solutions could not be identified. In order to elucidate the chemical structure, a more extensive analysis of the material was initiated using liquid chromatography mass spectrometry (LC-MS), electrospray high resolution mass spectrometry (ESI-HRMS) and 1H, 13C and 19F nuclear magnetic resonance spectroscopy (NMR), which allowed the identification and characterization of the major compound as methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3,3-dimethyl-butanoate (5F-MDMB-PICA).The goal of this study is to provide analytical information for the identification of this new tert-leucinate class synthetic cannabinoid by various analytical methods.