mMass as a software tool for the annotation of cyclic peptide tandem mass spectra

PLoS One. 2012;7(9):e44913. doi: 10.1371/journal.pone.0044913. Epub 2012 Sep 13.

Abstract

Natural or synthetic cyclic peptides often possess pronounced bioactivity. Their mass spectrometric characterization is difficult due to the predominant occurrence of non-proteinogenic monomers and the complex fragmentation patterns observed. Even though several software tools for cyclic peptide tandem mass spectra annotation have been published, these tools are still unable to annotate a majority of the signals observed in experimentally obtained mass spectra. They are thus not suitable for extensive mass spectrometric characterization of these compounds. This lack of advanced and user-friendly software tools has motivated us to extend the fragmentation module of a freely available open-source software, mMass (http://www.mmass.org), to allow for cyclic peptide tandem mass spectra annotation and interpretation. The resulting software has been tested on several cyanobacterial and other naturally occurring peptides. It has been found to be superior to other currently available tools concerning both usability and annotation extensiveness. Thus it is highly useful for accelerating the structure confirmation and elucidation of cyclic as well as linear peptides and depsipeptides.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computational Biology
  • Information Storage and Retrieval
  • Peptide Fragments / chemistry
  • Peptides, Cyclic / chemistry*
  • Software*
  • Statistics as Topic
  • Tandem Mass Spectrometry / methods*

Substances

  • Peptide Fragments
  • Peptides, Cyclic

Grants and funding

This work was supported by the Czech Science Foundation (P206/12/1150), the Ministry of Education, Youth and Sports of the Czech Republic (ME10013). The funders had no role in study design, data collection and analysis, or preparation of the manuscript. No additional external funding received for this study.