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首页> 外文期刊>Journal of mass spectrometry: JMS >Fragmentation pathways of drugs of abuse and their metabolites based on QTOF MS/MS and MS~E accurate-mass spectra
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Fragmentation pathways of drugs of abuse and their metabolites based on QTOF MS/MS and MS~E accurate-mass spectra

机译：基于QTOF MS / MS和MS〜E精确质谱的滥用药物及其代谢物的裂解途径

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摘要

A study of the fragmentation pathways of several classes of drugs of abuse (cannabinoids, ketamine, amphetamine and amphetamine-type stimulants (ATS), cocaine and opiates) and their related substances has been made. The knowledge of the fragmentation is highly useful for specific fragment selection or for recognition of related compounds when developing MS-based analytical methods for the trace-level determination of these compounds in complex matrices. In this work, accurate-mass spectra of selected compounds were obtained using liquid chromatography coupled to quadrupole time-of-flight mass spectrometry, performing both MS/MS and MS~E experiments. As regards fragmentation behavior, the mass spectra of both approaches were quite similar and were useful to study the fragmentation of the drugs investigated. Accurate-mass spectra of 37 drugs of abuse and related compounds, including metabolites and deuterated analogues, were studied in this work, and structures of fragment ions were proposed. The accurate-mass data obtained allowed to confirm structures and fragmentation pathways previously proposed based on nominal mass measurements, although new insights and structure proposals were achieved in some particular cases, especially for amphetamine and ATS, 11-nor-9-carboxy-Δ~9- tetrahydrocannabinol (THC-COOH) and opiates.
机译：对几种滥用药物（大麻素，氯胺酮，苯丙胺和苯丙胺类兴奋剂（ATS），可卡因和鸦片制剂）及其相关物质的破碎途径进行了研究。当开发基于MS的分析方法以痕量测定复杂基质中这些化合物时，有关碎片的知识对于特定的片段选择或相关化合物的识别非常有用。在这项工作中，使用液相色谱与四极杆飞行时间质谱联用，进行了MS / MS和MS〜E实验，获得了所选化合物的准确质谱图。关于碎片行为，两种方法的质谱非常相似，可用于研究所研究药物的碎片。研究了37种滥用药物及相关化合物（包括代谢产物和氘代类似物）的准确质谱，并提出了碎片离子的结构。尽管在某些特殊情况下，特别是苯丙胺和ATS，11-nor-9-羧基-Δ〜 9-四氢大麻酚（THC-COOH）和鸦片剂。

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