Analytical strategy to investigate 3,4-methylenedioxypyrovalerone (MDPV) metabolites in consumers' urine by high-resolution mass spectrometry
Analytical strategy to investigate 3,4-methylenedioxypyrovalerone (MDPV) metabolites in consumers' urine by high-resolution mass spectrometry
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DOI：
10.1007/s00216-015-9088-1
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发表时间：
2016-01-01
影响因子：
4.3
通讯作者：
Hernandez, Felix
中科院分区：
文献类型：
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作者：
Ibanez, Maria;Pozo, Oscar J.;Hernandez, Felix
研究了高分辨率质谱法（HRMS）利用消费者尿液（这是在非对照实验中）研究3,4-亚甲二氧基戊烷酮（MDPV）人体体内代谢的潜力。由于没有对照样本，因此无法使用基于对照/空白样本与服药后采集的样本进行比较的常用方法。另外，假设大多数代谢物与母体药物共享一些片段，应用基于共同片段途径的研究。基于第一步在尿液样本中鉴定的代谢物的碎片化途径，也应用了该方法的扩展。MSE实验（在低和高碰撞能量下连续获取质谱）的使用对这一目标至关重要，因为它允许在没有任何先前前体离子选择的情况下促进碰撞细胞的碎片化。MDPV属于新型精神活性物质（NPS），被称为“食人药”。这种物质被越来越多地滥用，并伴有危险的副作用。采用超高高效液相色谱-混合四极杆飞行时间质谱（UHPLC-QTOF MS）对人体代谢物（ⅰ期和ⅱ期）进行了精确的全谱检测和初步鉴定。根据这一策略，检测到多达10种I期代谢物，以及一些葡萄糖醛酸盐和硫酸盐，并提出了初步的结构。在这项工作中发现的一些化合物在以前的文献中没有报道过。
The potential of high-resolution mass spectrometry (HRMS) for the investigation of human in vivo metabolism of 3,4-methylenedioxypyrovalerone (MDPV) using urine collected from a consumer (this is, in non-controlled experiments) has been investigated. As a control sample was not available, the common approach based on the comparison of a control/blank sample and samples collected after drug intake could not be used. Alternatively, an investigation based on common fragmentation pathways was applied, assuming that most metabolites share some fragments with the parent drug. An extension of this approach was also applied based on the fragmentation pathway of those metabolites identified in urine samples in the first step. The use of MSE experiments (sequential acquisition of mass spectra at low and high collision energy) has been crucial to this aim as it allowed promoting fragmentation in the collision cell without any previous precursor ion selection. MDPV belongs to the group of new psychoactive substances (NPS), being known as the "cannibal drug". This substance is being abused more and more and is associated with dangerous side effects. The human metabolites (both phase I and phase II) were detected and tentatively identified by accurate mass full-spectrum measurements using ultra-high performance liquid chromatography coupled to hybrid quadrupole time-of-flight mass spectrometry (UHPLC-QTOF MS). Following this strategy, up to 10 phase I metabolites, together with some glucuronides and sulphates, were detected and tentative structures were proposed. Several compounds identified in this work have not been previously reported in the literature.