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

  • Author(s): Kind, Tobias
  • Okazaki, Yozo
  • Saito, Kazuki
  • Fiehn, Oliver
  • et al.

Published Web Location

https://doi.org/10.1021/ac502511a
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 15 000 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.

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