Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques

Synthetic cannabimimetics (SC) are a diverse group of new psychoactive substances with varying potency and harm potential. New SCs appear on the drug market every year, and reliable and correct identification of these new derivatives independent from the matrix relies on the availability of verified...

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Autores principales:	Benedikt Pulver, Jan Riedel, Torsten Schönberger, Michael Pütz, Jan Schäper, Natalie Kunert, Klaus Putzer, Gunter Hermann, Volker Auwärter, Folker Westphal
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Synthetic cannabinoid NPS Structure elucidation Legislation Norbornyl methyl side chain Computer applications to medicine. Medical informatics R858-859.7 Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/1e2c1cc2457745379547e80a44ea8f8f
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spelling	oai:doaj.org-article:1e2c1cc2457745379547e80a44ea8f8f2021-11-28T04:33:26ZDataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques2352-340910.1016/j.dib.2021.107628https://doaj.org/article/1e2c1cc2457745379547e80a44ea8f8f2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2352340921009033https://doaj.org/toc/2352-3409Synthetic cannabimimetics (SC) are a diverse group of new psychoactive substances with varying potency and harm potential. New SCs appear on the drug market every year, and reliable and correct identification of these new derivatives independent from the matrix relies on the availability of verified spectra. Three new synthetic cannabimimetics featuring a norbornyl methyl side chain and varying core structure elements were identified in different seizures and forms. Cumyl-BC[2.2.1]HpMeGaClone and Cumyl-BC[2.2.1]HpMINACA were laced onto herbal blends, whereas Cumyl-BC[2.2.1]HpMICA was seized as a pure solid powder. The data collection process involves a comprehensive set of orthogonal analytical techniques allowing for the unambiguous identification of the respective endo- and exo-isomers.Furthermore, the diversity of analytical techniques allows a greater number of laboratories working in the field of forensic chemistry to confidently identify the substances described in our original research article [1]. Structure elucidation and analytical characterisation were performed within the EU-project ADEBAR plus using gas chromatography-mass spectrometry (GC-MS), gas chromatography-solid state infrared spectroscopy (GC-sIR), as well as solid and neat IR spectroscopy, Raman spectroscopy, liquid chromatography-electrospray ionisation-mass spectrometry (LC-ESI-MS), and high resolution (HR)-LC-ESI-MS, and nuclear magnetic resonance (NMR) spectroscopy. The raw analytical data files are included in the Mendeley repository alongside the individual spectra in a universally importable format. The use of the universal JCAMP format for storage of the spectra facilitates database maintenance and enables seamless integration of the verified spectra. Thus, the dataset enables other researchers worldwide to identify these three new SCs confidently.Benedikt PulverJan RiedelTorsten SchönbergerMichael PützJan SchäperNatalie KunertKlaus PutzerGunter HermannVolker AuwärterFolker WestphalElsevierarticleSynthetic cannabinoidNPSStructure elucidationLegislationNorbornyl methyl side chainComputer applications to medicine. Medical informaticsR858-859.7Science (General)Q1-390ENData in Brief, Vol 39, Iss , Pp 107628- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Synthetic cannabinoid NPS Structure elucidation Legislation Norbornyl methyl side chain Computer applications to medicine. Medical informatics R858-859.7 Science (General) Q1-390
spellingShingle	Synthetic cannabinoid NPS Structure elucidation Legislation Norbornyl methyl side chain Computer applications to medicine. Medical informatics R858-859.7 Science (General) Q1-390 Benedikt Pulver Jan Riedel Torsten Schönberger Michael Pütz Jan Schäper Natalie Kunert Klaus Putzer Gunter Hermann Volker Auwärter Folker Westphal Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques
description	Synthetic cannabimimetics (SC) are a diverse group of new psychoactive substances with varying potency and harm potential. New SCs appear on the drug market every year, and reliable and correct identification of these new derivatives independent from the matrix relies on the availability of verified spectra. Three new synthetic cannabimimetics featuring a norbornyl methyl side chain and varying core structure elements were identified in different seizures and forms. Cumyl-BC[2.2.1]HpMeGaClone and Cumyl-BC[2.2.1]HpMINACA were laced onto herbal blends, whereas Cumyl-BC[2.2.1]HpMICA was seized as a pure solid powder. The data collection process involves a comprehensive set of orthogonal analytical techniques allowing for the unambiguous identification of the respective endo- and exo-isomers.Furthermore, the diversity of analytical techniques allows a greater number of laboratories working in the field of forensic chemistry to confidently identify the substances described in our original research article [1]. Structure elucidation and analytical characterisation were performed within the EU-project ADEBAR plus using gas chromatography-mass spectrometry (GC-MS), gas chromatography-solid state infrared spectroscopy (GC-sIR), as well as solid and neat IR spectroscopy, Raman spectroscopy, liquid chromatography-electrospray ionisation-mass spectrometry (LC-ESI-MS), and high resolution (HR)-LC-ESI-MS, and nuclear magnetic resonance (NMR) spectroscopy. The raw analytical data files are included in the Mendeley repository alongside the individual spectra in a universally importable format. The use of the universal JCAMP format for storage of the spectra facilitates database maintenance and enables seamless integration of the verified spectra. Thus, the dataset enables other researchers worldwide to identify these three new SCs confidently.
format	article
author	Benedikt Pulver Jan Riedel Torsten Schönberger Michael Pütz Jan Schäper Natalie Kunert Klaus Putzer Gunter Hermann Volker Auwärter Folker Westphal
author_facet	Benedikt Pulver Jan Riedel Torsten Schönberger Michael Pütz Jan Schäper Natalie Kunert Klaus Putzer Gunter Hermann Volker Auwärter Folker Westphal
author_sort	Benedikt Pulver
title	Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques
title_short	Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques
title_full	Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques
title_fullStr	Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques
title_full_unstemmed	Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques
title_sort	dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/1e2c1cc2457745379547e80a44ea8f8f
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Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques

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