Mass, NMR and IR spectroscopic characterization of pentedrone and pentylone and identification of their isocathinone by-products

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• 作者：Folker Westphal^a ; ^{dr.-folker.westphal@polizei.landsh.de} ; Thomas Junge^a ; Ulrich Girreser^b ; Wolfgang Greibl^c ; Carmen Doering^d
• 关键词：Pentedrone ; Pentylone ; Isocathinones ; Mass spectrometry ; Product ion mass spectrometry ; NMR
• 刊名：Forensic Science International
• 出版年：2012
• 期刊代码：104_03790738
• 类别：med
• 出版时间：10 April, 2012
• 卷：217
• 期：1-3
• 页码：157-167
• 文件大小：832 K

摘要

This study presents and discusses the mass spectrometric, nuclear magnetic resonance spectroscopic and infrared spectroscopic data of the designer drugs pentedrone (2-methylamino-1-phenylpentan-1-one) and its methylenedioxy analog pentylone (2-methylamino-1-(3,4-methylenedioxyphenyl)pentan-1-one). The structure elucidation of the aliphatic parts was carried out by product ion spectroscopy of the immonium ion with m/z = 86 formed after electron ionization, and by one- and two-dimensional ¹H- and ¹³C-NMR spectroscopy on the hydrochloride salts to verify the structure of the alkyl side chain and to determine the methylenedioxy position in the aromatic ring of pentylone. Furthermore, two typical cathinone synthesis by-products were detected besides the main compounds. Their mass spectra are discussed and for one of them (1-methylamino-1-phenylpentan-2-one (isopentedrone)) a NMR assignment was possible in the existing mixture.