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

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• 作者：Tobias Kind ; Yozo Okazaki ; Kazuki Saito ; Oliver Fiehn
• 刊名：Analytical Chemistry
• 出版年：2014
• 出版时间：November 18, 2014
• 年：2014
• 卷：86
• 期：22
• 页码：11024-11027
• 全文大小：260K
• ISSN：1520-6882

文摘

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鈥?00 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.