Potential of high-resolution mass spectrometry for identification and structural elucidation of scopolamine metabolomic biomarkers in a confirmed case of Brugmansia intoxication. Specially application in drug-facilitated crimes

IF 2.6 3区医学 Q2 CHEMISTRY, ANALYTICAL Forensic Chemistry Pub Date : 2024-09-01 DOI:10.1016/j.forc.2024.100602

Luis Manuel Menéndez-Quintanal , Jose Manuel Matey , M.D. Perretti , Cristian Martínez-Ramírez , Francisco J. Hernández-Dı́az

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Abstract

In forensic toxicology, scopolamine remains as one of the most challenging alkaloid in terms of analytical detection. Given its rapid elimination, the detection window in common matrices is short. Taking advantage of a real case of Brugmansia intoxication, a metabolic study was carried out. We report the real case of a 16-year-old boy admitted to an Emergency Unit after consumption at high school of a beverage made of Brugmansia dried flowers. The medical staff noticed agitation, mydriasis and tachycardia. Scopolamine and atropine were positively detected in biological fluids using liquid chromatography coupled with high-resolution mass spectrometry (UHPLC-HRMS/MS). To better characterize the intake and identify metabolic biomarkers, we developed a data mining workflow specific to tropane alkaloids and applied it to the urine sample. This metabolic profile may be useful in providing analytical methods with a wider detection window particularly in drug-facilitated crimes (DFC). Scopolamine and atropine metabolites were predicted in silico with GLORYx freeware to assist in metabolite identification. The previously published metabolic pathways for scopolamine and atropine in mammals were studied as well. A total of fifteen phase I and II metabolites were tentatively identified for scopolamine, while one metabolite was detected for atropine. In addition, we identified some tropane alkaloids from the plant that were also metabolized. These metabolites can be used as biomarkers of exposure to Solanaceae plants and may also be useful to distinguish between natural product use and clinical therapy.

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高分辨质谱法在一例确诊的布鲁曼西亚中毒事件中鉴定和阐明东莨菪碱代谢组生物标志物结构的潜力。在毒品犯罪中的特殊应用

在法医毒理学中，东莨菪碱仍然是分析检测方面最具挑战性的生物碱之一。由于东莨菪碱的消除速度很快，因此在普通基质中的检测时间很短。我们利用一个真实的东莨菪碱中毒案例，开展了一项代谢研究。我们报告了一个真实的病例：一名 16 岁的男孩在高中饮用了一种由苦参干花制成的饮料后被送入急诊室。医护人员注意到患者出现躁动、眼球震颤和心动过速。使用液相色谱-高分辨质谱法（UHPLC-HRMS/MS）在生物液体中检测到了东莨菪碱和阿托品。为了更好地描述摄入量的特征并确定代谢生物标记物，我们开发了一种专门针对托烷生物碱的数据挖掘工作流程，并将其应用于尿液样本。这种代谢特征可能有助于为分析方法提供更宽的检测窗口，特别是在借助药物的犯罪（DFC）中。利用 GLORYx 免费软件对东莨菪碱和阿托品代谢物进行了硅预测，以帮助鉴定代谢物。此外，还研究了之前公布的东莨菪碱和阿托品在哺乳动物体内的代谢途径。共初步鉴定出 15 种东莨菪碱的 I 期和 II 期代谢物，同时检测到 1 种阿托品的代谢物。此外，我们还从该植物中发现了一些也会被代谢的托烷生物碱。这些代谢物可作为接触茄科植物的生物标志物，也可用于区分天然产品的使用和临床治疗。

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来源期刊

Forensic Chemistry CHEMISTRY, ANALYTICAL-

CiteScore

5.70

自引率

14.80%

发文量

审稿时长

46 days

期刊介绍： Forensic Chemistry publishes high quality manuscripts focusing on the theory, research and application of any chemical science to forensic analysis. The scope of the journal includes fundamental advancements that result in a better understanding of the evidentiary significance derived from the physical and chemical analysis of materials. The scope of Forensic Chemistry will also include the application and or development of any molecular and atomic spectrochemical technique, electrochemical techniques, sensors, surface characterization techniques, mass spectrometry, nuclear magnetic resonance, chemometrics and statistics, and separation sciences (e.g. chromatography) that provide insight into the forensic analysis of materials. Evidential topics of interest to the journal include, but are not limited to, fingerprint analysis, drug analysis, ignitable liquid residue analysis, explosives detection and analysis, the characterization and comparison of trace evidence (glass, fibers, paints and polymers, tapes, soils and other materials), ink and paper analysis, gunshot residue analysis, synthetic pathways for drugs, toxicology and the analysis and chemistry associated with the components of fingermarks. The journal is particularly interested in receiving manuscripts that report advances in the forensic interpretation of chemical evidence. Technology Readiness Level: When submitting an article to Forensic Chemistry, all authors will be asked to self-assign a Technology Readiness Level (TRL) to their article. The purpose of the TRL system is to help readers understand the level of maturity of an idea or method, to help track the evolution of readiness of a given technique or method, and to help filter published articles by the expected ease of implementation in an operation setting within a crime lab.