The identification of emerging designer drug analogs, such as synthetic cathinones and phenethylamines, is a necessary step in the control and regulation of these illicit compounds. The standard technique for controlled substance analysis, gas chromatography-mass spectrometry, provides reproducible results useful for comparison to a library. But, this technique is hindered by low-resolution mass data that limits accurate molecular formulae assignments and extensive compound fragmentation that makes determination of the intact molecule ambiguous. Collision-induced dissociation mass spectrometry (CID-MS) is an alternative analysis method that provides high-resolution mass data for accurate molecular formulae assignment and controlled fragmentation through using multiple collision energies, providing molecular formulae for both the intact compound and fragments that reveal its structural features.Using CID-MS, this work aims first to facilitate class assignment of cathinones and phenethylamines by combining commonly observed fragmentation pathways for both drug classes into a single flowchart. This scheme is built and tested using compounds that represent the diversity of possible structural features within the drug classes. Additionally, this work addresses the issue of identifying the structural arrangement within cathinone isomers by specifically examining fragmentation differences between isomers under multiple collision energies.
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