The influence of chemical modifications on the fragmentation behavior of fentanyl and fentanyl-related compounds in electrospray ionization tandem mass spectrometry.,Drug Testing and Analysis

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The influence of chemical modifications on the fragmentation behavior of fentanyl and fentanyl-related compounds in electrospray ionization tandem mass spectrometry.
Drug Testing and Analysis ( IF 2.6 ) Pub Date : 2020-04-13 , DOI: 10.1002/dta.2794
J Tyler Davidson ₁ , Zachary J Sasiene ₂ , Glen P Jackson _{1,

2}

Affiliation

Fentanyl is a synthetic opioid that has been approved by the FDA as a general anesthetic because of its rapid onset and high potency. However, since 2013 an opioid epidemic involving fentanyl or fentanyl‐related compounds (FRCs) has swept the United States and caused numerous deaths in every state. The identification of novel FRCs is complicated by the rapid turnover of modifications to the core fentanyl structure. In this study, a series of 16 FRCs were analyzed using electrospray ionization tandem mass spectrometry (ESI‐MS/MS) to gain a deeper understanding of the conserved and unique fragmentation behaviors associated with substitution to the core fentanyl structure. This work provides an approach, based on the product ions from ESI‐MS/MS, to identify the modification site(s) on the core fentanyl structure for FRCs. Five common locations of substitution to the core fentanyl structure were used to assess the effect of substitution on the fragmentation behavior of FRCs. The proposed fragmentation pathways are supported through the combination of isotopic labeling, multi‐stage mass spectrometry (MSⁿ), and accurate mass measurements with high‐resolution mass spectrometry (HRMS). The identification of primary product ions specific to regions of substitution provides an additional tool for the identification of the location of substitution to the core fentanyl structure, which ultimately will assist toxicologists and seized drug analysts in the identification of emerging FRCs.

中文翻译：

化学修饰对芬太尼和芬太尼相关化合物在电喷雾电离串联质谱中的断裂行为的影响。

芬太尼是一种合成的阿片类药物，因其起效快且效力高而已被FDA批准为全身麻醉剂。但是，自2013年以来，涉及芬太尼或芬太尼相关化合物（FRC）的阿片类药物流行风潮席卷了美国，并在每个州造成大量死亡。新的FRC的鉴定由于对核心芬太尼结构的修饰的快速转换而变得复杂。在这项研究中，使用电喷雾电离串联质谱（ESI-MS / MS）分析了一系列16个FRC，以加深对与核心芬太尼结构取代相关的保守且独特的断裂行为的了解。这项工作提供了一种基于ESI-MS / MS产物离子的方法，可识别FRC核心芬太尼结构上的修饰位点。核心芬太尼结构的五个常见取代位置用于评估取代对FRC断裂行为的影响。同位素标记，多级质谱（MS）的结合为拟议的裂解途径提供了支持ⁿ），以及使用高分辨率质谱（HRMS）进行精确的质量测量。特定于取代区域的初级产物离子的鉴定为鉴定核心芬太尼结构的取代位置提供了另一种工具，这最终将帮助毒理学家和缉获的药物分析人员鉴定新兴的FRC。

更新日期：2020-04-13

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