1-(2-fluorophenyl)-2-(methylamino)propan-1-one

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1 -luoromethcathinone Latest Revision: April 5, 0 CH CH. GENERAL INRMATIN IUPAC Name: -(-fluorophenyl)--(methylamino)propan--one CR: Not Scheduled (/0) CAS#: Synonyms: Source: Appearance: Kovat's Index: To Be Determined -MC DEA Reference Material Collection White powder (HCl) Pending UV max : 6., 89.. CHEMICAL AND PHYSICAL DATA. CHEMICAL DATA orm Chemical ormula Molecular Weight Melting Point ( o C) Base C 0 H N 8 Not Determined HCl C 0 H N. HCl ADDITINAL RESURCES Kolodziejczyk W, Jodkowski J, Holmes TM, Hill GA. Conformational analysis of flephedrone using quantum mechanical models.j Mol Model. 0; 9:558. Tsujikawa K, Mikuma T, Kuwayama K,et al. Identification and differentiation of methcathinone analogs by gas chromatography-mass spectrometry. Drug Test. Analysis. 0; doi 0.00/dta.7. Page of 7

2 Westphal, Junge T. Ring positional differentiation of isomeric N-alkylated fluorocathinones by gas chromatography/tandem mass spectrometry. orensic Sci Intl. 0; : Tsujikawa K, Mikuma T, Kuwayama K, et al. Degradation pathways of -methylmethcathinone in alkaline solution and stability of methcathinone analogs in various ph solutions.orensic Sci Intl. 0; 0: 0-0. Zuba D. Identification of cathinones and other active components of legal highs by mass spectrometric methods. Trends Anal. Chem. 0; : 5-0. Westphal, Rosner P Junge Th. Differentiation of regioisomeric ring-substituted fluoro phenethylamines with product ion spectrometry. orensic Sci Intl. 00; 9: Archer RP. luoromethcathinone, a new substance of abuse. orensic Sci. Intl. 009; 85(): 0-0. Noggle T, DeRuiter J, Valaer A, Clark CR. GC-MS analysis of methcathinone and its major decomposition product. 99; 7(): QUALITATIVE DATA. NUCLEAR MAGNETIC RESNANCE Method NMR D Sample Preparation: Dilute analyte to ~0 mg/ml in D containing TSP for 0 ppm reference and maleic acid as quantitative internal standard. Instrument: Parameters: 0 MHz NMR spectrometer Spectral width: at least containing - ppm through ppm Pulse angle: 90 o Delay between pulses: 5 seconds H NMR: -luoromethcathinone HCl; lot TADL; D, 0 MHz Maleic acid (ISTD) HD TSP Page of 7

3 H NMR: -luoromethcathinone HCl; lot TADL; D, 0 MHz Gas Chromatography/Mass Spectrometry Sample Preparation: Dilute analyte ~ mg/ml base extracted into chloroform. Instrument: Agilent gas chromatograph operated in split mode with MS detector Column: DB- MS (or equivalent); 0m x mm x µm Carrier Gas: Helium at ml/min Temperatures: Injector: o C Injection Parameters: MS Parameters: Retention Time: MSD transfer line: o C MS Source: 0 o C MS Quad: o C ven program: ) 00 o C initial temperature for.0 min ) Ramp to 00 o C at o C/min ) Hold final temperature for 9.0 min Split Ratio = 0:, µl injected Mass scan range: 0-5 amu Threshold: 00 Tune file: stune.u Acquisition mode: scan 5.6 min Page of 7

4 Total Ion Chromatogram: -fluoromethcathinone; lot TADL TIC [x 0 5 ] TIC (EI+) EI Mass Spectrum: -fluoromethcathinone HCl; lot TADL; 5.6 min Retention Time (min) Intensity [x 0 5 ] C H CH H C N + CH H C H 8 N 58 Iminium Cation Intensity [x 0 ] Page of 7

5 EI Mass Spectrum: -fluoromethcathinone HCl; lot TADL;. min Intensity [x 0 ] R 5 Possible Precursor Chemical 9 96 Intensity [x 0 ] EI Mass Spectrum: -fluoromethcathinone HCl; lot TADL; 5. min 5 C H Enamine CH H C CH C + C H 6 N Page 5 of 7

6 EI Mass Spectrum: -fluoromethcathinone HCl; lot TADL; 7.8 min Intensity [x 0 ] 9 6 CH.0 N H CH.5 - H CH GC/MS Analytical bservation: luoromethcathinone decomposes in the GC/MS. Upon comparison with other phenethylamines, the mass spectrum at 5.67 minutes, mainly resulting from α-cleavage, is the expected spectrum. A possible precursor chemical is indicated at. minutes which is possibly -fluorobenzaldehyde or -(-fluorophenyl)propan--one. Cathinones can lose two hydrogens to produce an enamine that undergoes α-cleavage to yield a mass spectrum with a base peak of for methcathinones (see the mass spectrum at 5. minutes). The enamine compound can also be due to a reaction by-product. rtho fluorophenethylamines undergo a ring closure with the loss of H. -luoromethcathinone forms an energetically favorable six membered ring, with the resulting mass spectrum at 7.8 minutes. Noggle T, DeRuiter J, Valaer A, Clark CR. GC-MS analysis of methcathinone and its major decomposition product. 99; 7(): Westphal, Rosner P Junge Th. Differentiation of regioisomeric ring-substituted fluoro phenethylamines with product ion spectrometry. orensic Sci Intl. 00; 9: Tsujikawa K, Mikuma T, Kuwayama K,et al. Identification and differentiation of methcathinone analogs by gas chromatography-mass spectrometry. Drug Test. Analysis. 0; doi 0.00/dta.7. Page 6 of 7

7 . INRARED SPECTRSCPY (TIR) Insrument: TIR with diamond ATR attachment ( bounce) Scan Parameters: Number of scans: Number of background scans: Resolution: cm - Sample gain: 8 Aperture: TIR ATR (Diamond, bounce): -fluoromethcathinone HCl; lot TADL %Transmittance Wavenumber (cm-) %Transmittance Wavenumber (cm-) Page 7 of 7