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Dehydration-fragmentation mechanism of cathinones and their metabolites in ESI-CID

机译：eSI-CID中的阴茎和代谢物的脱水 - 碎裂机制

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摘要

Various cathinone-derived designer drugs (CATs) have recently appeared on the drug market. This study examined the mechanism for the generation of dehydrated ions for CATs during electrospray ionization collision-induced dissociation (ESI-CID). The generation mechanism of dehydrated ions is dependent on the amine classification in the cathinone skeleton, which is used in the identification of CATs. The two hydrogen atoms eliminated during the dehydration of cathinone (primary amine) and methcathinone (secondary amine) were determined, and the reaction mechanism was elucidated through the deuterium labeling experiments. The hydrogen atom bonded to the amine nitrogen was eliminated with the proton added during ESI, in both of the tested compounds. This provided evidence that CATs with tertiary amine structures (such as dimethylcathinone and alpha-pyrrolidinophenones [alpha-PPs]) do not undergo dehydration. However, it was shown that the two major tertiary amine metabolites (1-OH and 2 ''-oxo) of CATs generate dehydrated ions in ESI-CID. The dehydration mechanisms of the metabolites of alpha-pyrrolidinobutiophenone (alpha-PBP) belongs to alpha-PPs were also investigated. Stable-isotope labeling showed the dehydration of the 1-OH metabolite following a simple mechanism where the hydroxy group was eliminated together with the proton added during ESI. In contrast, the dehydration mechanism of the 2 ''-oxo metabolite involved hydrogen atoms in three or more locations along with the carbonyl group oxygen, indicating that dehydration occurred via multiple mechanisms likely including the rearrangement reaction of hydrogen atoms. These findings presented herein indicate that the dehydrated ions in ESI-CID can be used for the structural identification of CATs.
机译：最近出现在药物市场上的各种Cathinone衍生的设计师药物（猫）。该研究检测了电喷雾电离碰撞诱导的解离（ESI-CID）期间为粘液脱水离子产生的机制。脱水离子的发电机制取决于显微氨基骨架中的胺分类，其用于鉴定猫。确定在显着的显氨酸（伯胺）和甲甲藻（仲胺）脱水期间消除的两个氢原子，并通过氘标记实验阐明了反应机理。通过在ESI期间添加的质子，在两种测试的化合物中消除与胺氮的氢原子一起消除。这提供了具有叔胺结构的猫（例如二甲基肠道和α-吡咯烷酮α）的证据表明猫不会经历脱水。然而，显示猫的两个主要叔胺代谢物（1-OH和2'-oxo）在ESI-CID中产生脱水离子。还研究了α-吡咯烷酮（Alpha-PBP）代谢物的脱水机制属于α-PPS。稳定同位素标记显示在通过在ESI中添加的质子一起消除羟基的简单机制之后的1-OH代谢物脱水。相反，2''-oxo代谢物的脱水机制包括三个或更多个位置的氢原子以及羰基氧，表明通过多种机制发生脱水可能包括氢原子的重排反应。本文提出的这些发现表明ESI-CID中的脱水离子可用于猫的结构鉴定。

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  • 来源
    《Journal of mass spectrometry: JMS》 |2020年第9期|共8页
  • 作者

    Matsuta Shuntaro; Shima Noriaki; Kakehashi Hidenao; Ishikawa Akari; Asai Ryutaro; Nitta Atsushi; Wada Misato; Nakano Shihoko; Kamata Hiroe; Nishiyama Yoshio; Nagatani Hirohisa; Imura Hisanori; Katagi Munehiro;

  • 作者单位

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

    Kanazawa Univ Grad Sch Nat Sci &

    Technol Div Mat Chem Kanazawa Ishikawa 9201192 Japan;

    Kanazawa Univ Grad Sch Nat Sci &

    Technol Div Mat Chem Kanazawa Ishikawa 9201192 Japan;

    Kanazawa Univ Grad Sch Nat Sci &

    Technol Div Mat Chem Kanazawa Ishikawa 9201192 Japan;

    Osaka Prefectural Police Headquarters Forens Sci Lab Chuo Ku 1-3-18 Hommachi Osaka 5410053 Japan;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 分析化学;
  • 关键词

    cathinones; dehydration; designer drugs; ESI-CID-MS; MS; fragmentation mechanism;

    机译：阴茎;脱水;设计师药物;ESI-CID-MS;MS;碎片机制;

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