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Spectral Trends in GC-EI-MS Data Obtained from the SWGDRUG Library and Literature: A Potential Resource for Identification of Unknown Compounds

Published

Author(s)

William Feeney, Arun Moorthy, Edward Sisco

Abstract

Rapid identification of new or emerging psychoactive substances remains a critical challenge in drug chemistry laboratories. Current analytical protocols are well designed for confirmation of known substances yet present struggles when potentially new compounds are encountered. Given limited resources, laboratories may be unable to complete additional, more specific, testing of these samples or outsource them to laboratories with advanced capabilities – requiring them to interpret the limited data they have using a domain of knowledge and compare to known sample data. For most laboratories, this means attempting to classify, and if possible, identify new compounds using gas chromatography mass spectrometry (GC-MS) data. While there is a large body of research focused on analysis of illicit substances with GC-MS a high-level discussion of mass spectral trends for different drug classes does not exist. This manuscript attempts to fill that gap by compiling literature information and performing simple exploratory analyses on existing GC-MS data to investigate the trends of EI mass spectra on the most reported illicit substance classes. This work offers other important aspects such as a brief discussion of the uses, proposed fragmentation pathways of commonly observed ions, and what mass spectral trends to observe to narrow down a class.
Citation
Forensic Chemistry

Keywords

Drug trends, novel psychoactive substances, GC-EI-MS, fragmentation pathways, seized drug

Citation

Feeney, W. , Moorthy, A. and Sisco, E. (2022), Spectral Trends in GC-EI-MS Data Obtained from the SWGDRUG Library and Literature: A Potential Resource for Identification of Unknown Compounds, Forensic Chemistry, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=934587 (Accessed January 29, 2023)
Created October 24, 2022, Updated November 29, 2022