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

SYSNO ASEP	0474866
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Resolution of isomeric new designer stimulants using gas chromatography - Vacuum ultraviolet spectroscopy and theoretical computations
Author(s)	Škultéty, L'udovít (MBU-M)_{ORCID, RID} Fryčák, P. (CZ) Qiu, CL. (US) Smuts, J. (US) Shear-Laude, L. (US) Lemr, Karel (MBU-M)_{RID, ORCID} Mao, J.X. (US) Kroll, P. (US) Schug, K. A. (US) Szewczak, A. (US) Vaught, C. (US) Lurie, I. (US) Havlíček, Vladimír (MBU-M)_{RID, ORCID}
Source Title	Analytica Chimica Acta. - : Elsevier - ISSN 0003-2670 Roč. 971, JUNE 8 (2017), s. 55-67
Number of pages	13 s.
Language	eng - English
Country	NL - Netherlands
Keywords	Gas phase absorption ; Time-dependent density functional theory ; Isomeric drugs
Subject RIV	CB - Analytical Chemistry, Separation
OECD category	Analytical chemistry
R&D Projects	LO1509 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	MBU-M - RVO:61388971
UT WOS	000400588500007
EID SCOPUS	85017369488
DOI	10.1016/j.aca.2017.03.023
Annotation	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.
Workplace	Institute of Microbiology
Contact	Eliška Spurná, eliska.spurna@biomed.cas.cz, Tel.: 241 062 231
Year of Publishing	2018

Number of the records: 1