Utilizing Direct Analysis in Real Time-High Resolution Mass Spectrometry-Derived Dark Matter Spectra to Classify and Identify Unknown Synthetic Cathinones
Herein we describe a new method of statistical analysis processing of direct analysis in real time-high resolution mass spectrometry-derived neutral loss spectra of synthetic cathinones. The dark matter observed under collision-induced dissociation conditions is rendered as “neutral loss spectra,” and these are subsequently subjected to statistical analysis processing, specifically hierarchical clustering analysis. The resulting hierarchical clustering dendrogram provides a means by which to classify an unknown as a member of a subgroup of cathinones, based on structural similarity of its backbone to that of the scaffolds of the drugs represented in the training set. The described method can be utilized for the classification and identification of a number of classes of psychoactive compounds.
Key wordsDirect analysis in real time-high resolution mass spectrometry Neutral losses Hierarchical clustering analysis Dendrogram Cathinones
Development of the protocol reported herein was supported in part by Award Numbers 2015-DN-BX-K057 and 2013-DN-BX-K041, awarded by the National Institute of Justice, Office of Justice Programs, U.S. Department of Justice. The opinions, findings, and conclusions or recommendations expressed in this presentation are those of the authors and do not necessarily reflect those of the Department of Justice. The support of the Department of Justice is gratefully acknowledged.
- 1.Council NR (2009) Strengthening forensic science in the United States: a path forward. The National Academies Press, Washington, DC, p 348Google Scholar
- 2.Kerrigan S (2015) Improved detection of synthetic cathinones in forensic toxicology samples: thermal degradation and analytical considerations. U.S. Department of Justice, Washington, DCGoogle Scholar