LipidBlast Templates As Flexible Tools for Creating New in-Silico Tandem Mass Spectral Libraries

publication · 4 years ago
by Tobias Kind, Oliver Fiehn, Yozo Okazaki, Kazuki Saito (University of California Davis, Chiba University)
Calculator Plugins (logP logD pKa etc...) Marvin

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 insilico 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 insilico 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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