University Medical Center , Johannes Gutenberg University , Mainz D-55131 , Germany.
Biomolecular and Analytical Mass Spectrometry Group, Department of Chemistry , University of Antwerp , Antwerp 2020 , Belgium.
Anal Chem. 2019 Feb 5;91(3):1801-1807. doi: 10.1021/acs.analchem.8b01479. Epub 2019 Jan 28.
Top-down mass spectrometry methods are becoming continuously more popular in the effort to describe the proteome. They rely on the fragmentation of intact protein ions inside the mass spectrometer. Among the existing fragmentation methods, electron transfer dissociation is known for its precision and wide coverage of different cleavage sites. However, several side reactions can occur under electron transfer dissociation (ETD) conditions, including nondissociative electron transfer and proton transfer reaction. Evaluating their extent can provide more insight into reaction kinetics as well as instrument operation. Furthermore, preferential formation of certain reaction products can reveal important structural information. To the best of our knowledge, there are currently no tools capable of tracing and analyzing the products of these reactions in a systematic way. In this Article, we present in detail masstodon: a computer program for assigning peaks and interpreting mass spectra. Besides being a general purpose tool, masstodon also offers the possibility to trace the products of reactions occurring under ETD conditions and provides insights into the parameters driving them. It is available free of charge under the GNU AGPL V3 public license.
自上而下的质谱方法在描述蛋白质组学方面变得越来越流行。它们依赖于在质谱仪内部对完整的蛋白质离子进行碎片化。在现有的碎片化方法中，电子转移解离以其精确性和广泛的不同裂解位点覆盖而闻名。然而，在电子转移解离（ETD）条件下会发生几种副反应，包括非解离电子转移和质子转移反应。评估它们的程度可以更深入地了解反应动力学和仪器操作。此外，某些反应产物的优先形成可以揭示重要的结构信息。据我们所知，目前没有工具能够系统地跟踪和分析这些反应的产物。在本文中，我们详细介绍了 masstodon：一个用于分配峰和解释质谱的计算机程序。除了是一种通用工具外，masstodon 还提供了跟踪 ETD 条件下发生的反应产物的可能性，并深入了解驱动它们的参数。它根据 GNU AGPL V3 公共许可证免费提供。
