区分D8THC和D9THC异构体:质谱分析和计算解释
Xing Ke1, Xi Chen2, Xianxin Chen3
1Zhejiang Key Laboratory of Drug Prevention and Control Technology, Zhejiang Police College, Hangzhou, People's Republic of China.
Rapid communications in mass spectrometry : RCM
|December 8, 2025
概括
法医实验室现在可以使用质谱学来区分delta-8-THC和delta-9-THC. 分析离子丰度比率和碎片化模式有助于识别这些新的精神活性物质异构体.
科学领域:
- 法医化学 法医化学
- 分析化学 分析化学
- 有机化学 有机化学
背景情况:
- 异构是识别新精神活性物质 (NPS) 的常见挑战.
- delta-8-tetrahydrocannabinol (Δ8-THC) 是delta-9-tetrahydrocannabinol (Δ9-THC) 的双键同位素,通常由大麻素 (CBD) 合成.
- 由于结构上的相似性,对法医实验室来说,准确识别NPS异构体至关重要.
研究的目的:
- 为了研究和区分大质谱 (MS) 碎片化 Δ8-THC 和 Δ9-THC 的碎片化模式.
- 在法医分析中建立可靠的方法来区分这两种异构体.
主要方法:
- 使用气体染色学-四极飞行时间质谱法 (GC-Q-TOF/MS) 进行系统调查.
- 使用液体染色学结合高分辨率四极轨道质谱仪 (LC-Q-Orbitrap/MS) 的分析.
- 计算研究以阐明碎片化机制.
主要成果:
- 由于基结稳定性,GC-Q-TOF/MS显示了 Δ8-THC 和 Δ9-THC 之间离子丰度 (m/z 314 和 299) 的显著差异.
- 在m/z 314和299的离子丰度比率有效地区分异构体.
- LC-Q-Orbitrap/MS显示了类似的碎片化,但计算分析发现了不同的机制 (复古的Diels-Alder与双转移),导致不同的EI-MS峰值 (m/z246为Δ8-THC,m/z231为Δ9-THC).
结论:
- 通过MS分析,可以准确地区分Δ8-THC和Δ9-THC.
- 这种能力提高了药物实验室分析药物来源的能力.
- 为执法机构提供关键情报和科学支持.
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