Niedermeyer Timo Horst Johannes
Interfaculty Institute for Microbiology and Infection Medicine, Eberhard Karls University, Auf der Morgenstelle 28, Tübingen, 72076, Germany.
German Centre for Infection Research (DZIF), Tübingen, Germany.
Methods Mol Biol. 2016;1401:199-207. doi: 10.1007/978-1-4939-3375-4_13.
Nonribosomal peptides often possess pronounced bioactivity, and thus, they are often interesting hit compounds in natural product-based drug discovery programs. Their mass spectrometric characterization is difficult due to the predominant occurrence of non-proteinogenic monomers and, especially in the case of cyclic peptides, the complex fragmentation patterns observed. This makes nonribosomal peptide tandem mass spectra annotation challenging and time-consuming. To meet this challenge, software tools for this task have been developed. In this chapter, the workflow for using the software mMass for the annotation of experimentally obtained peptide tandem mass spectra is described. mMass is freely available (http://www.mmass.org), open-source, and the most advanced and user-friendly software tool for this purpose. The software enables the analyst to concisely annotate and interpret tandem mass spectra of linear and cyclic peptides. Thus, it is highly useful for accelerating the structure confirmation and elucidation of cyclic as well as linear peptides and depsipeptides.
非核糖体肽通常具有显著的生物活性，因此，在基于天然产物的药物发现计划中，它们常常是引人关注的活性化合物。由于非蛋白质原性单体的大量存在，尤其是对于环肽而言，观察到的复杂裂解模式，使得它们的质谱表征变得困难。这使得非核糖体肽串联质谱的注释具有挑战性且耗时。为应对这一挑战，已开发出用于此任务的软件工具。在本章中，将描述使用软件mMass对实验获得的肽串联质谱进行注释的工作流程。mMass可免费获取（http://www.mmass.org），是开源的，并且是用于此目的的最先进且用户友好的软件工具。该软件使分析人员能够简洁地注释和解释线性和环肽的串联质谱。因此，它对于加速环肽、线性肽和缩肽的结构确认与阐明非常有用。
