title: LipidBlast templates as flexible tools for creating new in-silico tandem mass spectral libraries.
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.
authors.affiliation: West Coast Metabolomics Center, University of California Davis , Davis, California 95616, United States.
authors.forename: Tobias
authors.initials: T
authors.lastname: Kind
authors.forename: Yozo
authors.initials: Y
authors.lastname: Okazaki
authors.forename: Kazuki
authors.initials: K
authors.lastname: Saito
authors.forename: Oliver
authors.initials: O
authors.lastname: Fiehn
mesh_terms: D020650:Combinatorial Chemistry Techniques; D003198:Computer Simulation; D006017:Glycolipids / Q000032:analysis / Q000737:chemistry* / Q000145:classification; D057166:High-Throughput Screening Assays; D015394:Molecular Structure; D008970:Molecular Weight; D012015:Reference Standards; D012984:Software; D053719:Tandem Mass Spectrometry
chemical_list: D006017:Glycolipids; C014573:glucuronosyl diacylglycerol