Resolution of isomeric new designer stimulants using gas chromatography - Vacuum ultraviolet spectroscopy and theoretical computations

0474866 - MBÚ 2018 RIV NL eng J - Journal Article
Škultéty, L'udovít - Fryčák, P. - Qiu, CL. - Smuts, J. - Shear-Laude, L. - Lemr, Karel - Mao, J.X. - Kroll, P. - Schug, K. A. - Szewczak, A. - Vaught, C. - Lurie, I. - Havlíček, Vladimír
Resolution of isomeric new designer stimulants using gas chromatography - Vacuum ultraviolet spectroscopy and theoretical computations.
Analytica Chimica Acta. Roč. 971, JUNE 8 (2017), s. 55-67. ISSN 0003-2670. E-ISSN 1873-4324
R&D Projects: GA MŠMT(CZ) LO1509
Institutional support: RVO:61388971
Keywords : Gas phase absorption * Time-dependent density functional theory * Isomeric drugs
OECD category: Analytical chemistry
Impact factor: 5.123, year: 2017

Distinguishing isomeric representatives of 'bath salts', 'plant food', 'spice', or 'legal high' remains a challenge for analytical chemistry. In this work, we used vacuum ultraviolet spectroscopy combined with gas chromatography to address this issue on a set of forty-three designer drugs. All compounds, including many isomers, returned differentiable vacuum ultraviolet/ultraviolet spectra. The pair of 3- and 4-fluoromethcathinones (m/z 181.0903), as well as the methoxetamine/meperidine/ethylphenidate (m/z 247.1572) triad, provided very distinctive vacuum ultraviolet spectral features. On the contrary, spectra of 4-methylethcathinone, 4-ethylmethcathinone, 3,4-dimethylmethcathinone triad (m/z 191.1310) displayed much higher similarities. Their resolution was possible only if pure standards were probed. A similar situation occurred with the ethylone and butylone pair (m/z 221.1052). On the other hand, majority of forty-three drugs was successfully separated by gas chromatography. The detection limits for all the drug standards were in the 2-4 ng range (on-column amount), which is sufficient for determinations of seized drugs during forensics analysis. Further, state-of-the-art time-dependent density functional theory was evaluated for computation of theoretical absorption spectra in the 125-240 nm range as a complementary tool.
Permanent Link: http://hdl.handle.net/11104/0271796