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 Locationhttps://doi.org/10.1021/ac502511a
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.