High-Throughput Screening of Reductive Amination Reactions Using Desorption Electrospray Ionization Mass Spectrometry,Organic Process Research & Development

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High-Throughput Screening of Reductive Amination Reactions Using Desorption Electrospray Ionization Mass Spectrometry
Organic Process Research & Development ( IF 3.1 ) Pub Date : 2020-08-14 , DOI: 10.1021/acs.oprd.0c00230
David L. Logsdon ₁ , Yangjie Li ₁ , Tiago Jose Paschoal Sobreira ₂ , Christina R. Ferreira ₂ , David H. Thompson _{1,

2} , R. Graham Cooks _{1,

2}

Affiliation

This study describes the latest generation of a high-throughput screening system that is capable of screening thousands of organic reactions in a single day. This system combines a liquid handling robot with desorption electrospray ionization (DESI) mass spectrometry (MS) for a rapid reaction mixture preparation, accelerated synthesis, and automated MS analysis. A total of 3840 unique reductive amination reactions were screened to demonstrate the throughputs that are capable with the system. Products, byproducts, and intermediates were all monitored in full-scan mass spectra, generating a complete view of the reaction progress. Tandem mass spectrometry experiments were conducted to verify the identity of the products formed. The amine and electrophile reactivity trends represented in the data match what is expected from theory, indicating that the system accurately models the reaction performance. The DESI results correlated well with those generated using more traditional mass spectrometry techniques like liquid chromatography–mass spectrometry, validating the data generated by the system.

中文翻译：

解吸电喷雾电离质谱法高通量筛选还原胺化反应

这项研究描述了最新一代的高通量筛选系统，该系统能够在一天内筛选成千上万的有机反应。该系统将液体处理机器人与解吸电喷雾电离（DESI）质谱（MS）相结合，可快速制备反应混合物，加快合成速度并自动进行MS分析。总共筛选了3840个独特的还原胺化反应，以证明该系统具备的通量。产物，副产物和中间体均在全扫描质谱图中进行监控，从而生成反应进程的完整视图。进行串联质谱实验以验证所形成产物的身份。数据中显示的胺和亲电子反应性趋势符合理论预期，表示系统可以准确地对反应性能进行建模。DESI结果与使用更传统的质谱技术（例如液相色谱-质谱）生成的数据相关性很好，从而验证了系统生成的数据。

更新日期：2020-09-20

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