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Updated: Apr 21, 2026

Shotgun Lipidomics of Rodent Tissues
Published on: November 18, 2022
LipidBlast templates as flexible tools for creating new in-silico tandem mass spectral libraries
Tobias Kind1, Yozo Okazaki, Kazuki Saito
1West Coast Metabolomics Center, University of California Davis , Davis, California 95616, United States.
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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