Mass Spectral Similarity Mapping Applied to Fentanyl Analogs

Moorthy, Arun S.; Kearsley, Anthony J.; Mallard, W. Gary; Wallace, W.E.

doi:10.26434/chemrxiv.11816841.v1

Cited by 1 publication

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References 16 publications

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“…In terms of novel data analysis and interpretation, Gilbert et al demonstrated how principal component analysis can be used for the classification of fentanyl analogues based on their gas chromatography mass spectrometry (GC‐MS) spectra [34]. Moorthy et al showed the ability to use GC‐MS data combined with hybrid similarity searching [35] and mass spectral similarity mapping to identify previously unseen analogs [36].…”

Section: Introductionmentioning

confidence: 99%

Development and evaluation of a synthetic opioid targeted gas chromatography mass spectrometry (GC‐MS) method

Sisco

Burns

Moorthy

2021

Journal of Forensic Sciences

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As seized drug casework becomes increasingly complex due to the continued prevalence of emerging drugs, laboratories are often looking for new analytical approaches including developing methods for the analysis of specific compounds classes. Recent efforts have focused on the development of targeted gas chromatography mass spectrometry (GC-MS) confirmation methods to compliment the information-rich screening results produced by techniques like direct analysis in real time mass spectrometry (DART-MS). In this work, a method for the confirmation of synthetic opioids and related compounds was developed and evaluated. An 11-component test solution was used to develop a method that focused on minimizing overlapping retention time acceptance windows and understanding the influence of instrument parameters on reproducibility and sensitivity. Investigated settings included column type, flow rate, temperature program, inlet temperature, source temperature, and tune type. Using a DB-200 column, a 35-min temperature ramped method was created. It was evaluated against a suite of 222 synthetic opioids and related compounds, and successfully differentiated all but four compound pairs based on nonoverlapping retention time acceptance windows or objectively different mass spectra. Compared to a general confirmatory method used in casework, the targeted method was up to 25 times more sensitive and provided at least a two-fold increase in retention time differences.Analysis of extracts from actual case samples successfully demonstrated utility of the method and showed no instance of carryover, although the high polarity column required wider retention time windows than other columns.

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Section: Introductionmentioning

confidence: 99%