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

Tobias Kind | Zendy; Yozo Okazaki | Zendy; Kazuki Saito | Zendy; Oliver Fiehn | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

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

Author(s) -

Tobias Kind,

Yozo Okazaki,

Kazuki Saito,

Oliver Fiehn

Publication year - 2014

Publication title -

analytical chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.117

H-Index - 332

eISSN - 1520-6882

pISSN - 0003-2700

DOI - 10.1021/ac502511a

Subject(s) - chemistry , tandem , in silico , template , tandem mass spectrometry , mass spectrum , mass spectrometry , spectral line , analytical chemistry (journal) , combinatorial chemistry , computational biology , nanotechnology , chromatography , biochemistry , materials science , physics , astronomy , gene , biology , composite material

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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research