使用电子激活解离质谱法识别合成卡西诺定位异构体
Peng Che1, Christina Chang2, Patrick Buzzini2
1Vrije Universiteit Amsterdam, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Department of Chemistry and Pharmaceutical Sciences, Division of BioAnalytical Chemistry, Amsterdam, the Netherlands; Center for Analytical Sciences Amsterdam (CASA), Amsterdam, the Netherlands.
Analytica chimica acta
|August 9, 2024
概括
这项研究引入了一种新的方法,用于识别使用LC-HRMS2和电子激活解离的合成加丁异构体. 该工作流实现了在街道样本中区分这些同位素的100%准确性,提高了公共安全.
科学领域:
- 法医化学 法医化学
- 分析化学 分析化学
- 质谱测量质量谱测量
背景情况:
- 合成甲基 (SCs) 是一种具有有限毒理学数据的新型精神活性物质 (NPS).
- 由于结构上的相似性,SCs的定位异构体存在识别挑战.
- 准确的异构体分化对于公共安全和法律分类至关重要.
研究的目的:
- 开发和验证用于识别SC异构体的工作流.
- 为了利用液体染色学-高分辨率联质谱学 (LC-HRMS2) 与电子激活解离 (EAD) 和化学测量.
- 为了区分密切相关的SC定位异构体.
主要方法:
- 使用环置换SC异构体优化LC-HRMS2工作流程.
- 电子激活解离 (EAD) 在不同动能 (15,18,20 eV) 的应用.
- 使用t分布式随机邻居嵌入 (t-SNE) 和随机森林 (RF) 算法分析EAD质谱数据.
主要成果:
- 工作流成功地区分了同位素SCs的集合.
- 随机森林算法在同位素识别方面达到高达97%的分类准确性.
- 对26个街道样本的分析得出了92%的准确率,使用15-eV EAD数据的准确率为100%.
结论:
- 这项研究介绍了第一个LC-HRMS2工作流,使用EAD和化学计量来识别SC异构体.
- 工作流实现了真实街道样本的100%分类准确性.
- 由EAD生成的产物离子及其比率有效地识别了SCs的环置换定位异构体.
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