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

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 btained from compound structures. We use the freely available LiPidblast development software to generate 15 000 MS/MS spectra of the glucuronosyldiacylglycerol r (GIcADG) ce lipid class, irecently discovered for the first time nqPlaits. 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. p Such libraries allow for high-throughput. annotations o previously unknown glycolipicls., The publicly available LipidBlast templates are universally applicable for the development of MS/MS libraries for novel lipid classes.