Novichok is one of the most feared and controversial nerve agents, which existence was confirmed only after the Salisbury attack in 2018. A new attack on August 2020, in Russia, was confirmed. After the 2018 attack, the agent was included in the list of the most dangerous chemicals of the Chemical Weapons Convention (CWC). However, information related to its electron ionization mass spectrometry (EI/MS), essential for unambiguous identification, is scarce. Therefore, investigations about Novichok EI/MS are urgent. In this work, we employed Born–Oppenheimer molecular dynamics through the Quantum Chemistry Electron Ionization Mass Spectrometry (QCEIMS) method to simulate and rationalize the EI/MS spectra and fragmentation pathways of 32 Novichok molecules recently incorporated into the CWC. The comparison of additional simulations with the measured EI spectrum of another Novichok analog is very favorable. A general scheme of the fragmentation pathways derived from simulation results was presented. The present results will be useful for elucidation and prediction of the EI spectra and fragmentation pathways of the dangerous Novichok nerve agent.

中文翻译：

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Novichok神经毒剂的电子电离质谱模拟

Novichok 是最令人恐惧和最有争议的神经毒剂之一，它的存在仅在 2018 年索尔兹伯里袭击事件后才得到证实。2020 年 8 月在俄罗斯发生的新袭击得到证实。2018 年袭击事件发生后，该药剂被列入《化学武器公约》（CWC）最危险化学品清单。然而，与其电子电离质谱 (EI/MS) 相关的信息对于明确鉴定至关重要，但很少。因此，对 Novichok EI/MS 的研究迫在眉睫。在这项工作中，我们通过量子化学电子电离质谱 (QCEIMS) 方法采用 Born-Oppenheimer 分子动力学来模拟和合理化最近纳入 CWC 的 32 个 Novichok 分子的 EI/MS 光谱和碎裂途径。将其他模拟与另一个 Novichok 模拟的测量 EI 光谱进行比较是非常有利的。给出了从模拟结果推导出的破碎途径的一般方案。目前的结果将有助于阐明和预测危险的 Novichok 神经毒剂的 EI 光谱和碎裂途径。