LipidBlast templates as flexible tools for creating new in-silico tandem mass spectral libraries

Tobias Kind, Yozo Okazaki, Kazuki Saito, Oliver Fiehn

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

Tandem mass spectral libraries (MS/MS) are usually built by acquiring experimentally measured mass spectra from chemical reference compounds. We here show the versatility of in-silico or computer generated tandem mass spectra that are directly obtained from compound structures. We use the freely available LipidBlast development software to generate 15000 MS/MS spectra of the glucuronosyldiacylglycerol (GlcADG) lipid class, recently discovered for the first time in plants. The generation of such an in-silico MS/MS library for positive and negative ionization mode took 5 h development time, including the validation of the obtained mass spectra. Such libraries allow for high-throughput annotations of previously unknown glycolipids. The publicly available LipidBlast templates are universally applicable for the development of MS/MS libraries for novel lipid classes.

Original languageEnglish (US)
Pages (from-to)11024-11027
Number of pages4
JournalAnalytical Chemistry
Volume86
Issue number22
DOIs
StatePublished - Nov 18 2014

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ASJC Scopus subject areas

  • Analytical Chemistry

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