Public LC-Orbitrap Tandem Mass Spectral Library for Metabolite Identification | Zendy

Prasad Phapale | Zendy; Andrew Palmer | Zendy; Rose M. Gathungu | Zendy; D. D. Kale | Zendy; Britta Brügger | Zendy; Theodore Alexandrov | Zendy

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Public LC-Orbitrap Tandem Mass Spectral Library for Metabolite Identification

Author(s) -

Prasad Phapale,

Andrew Palmer,

Rose M. Gathungu,

D. D. Kale,

Britta Brügger,

Theodore Alexandrov

Publication year - 2021

Publication title -

journal of proteome research

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.644

H-Index - 161

eISSN - 1535-3907

pISSN - 1535-3893

DOI - 10.1021/acs.jproteome.0c00930

Subject(s) - orbitrap , metabolomics , chemistry , mass spectrometry , tandem mass spectrometry , chromatography , liquid chromatography–mass spectrometry , metabolite , fragmentation (computing) , computer science , biochemistry , operating system

Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics studies require high-quality spectral libraries for reliable metabolite identification. We have constructed EMBL-MCF (European Molecular Biology Laboratory-Metabolomics Core Facility), an open LC-MS/MS spectral library that currently contains over 1600 fragmentation spectra from 435 authentic standards of endogenous metabolites and lipids. The unique features of the library include the presence of chromatographic profiles acquired with different LC-MS methods and coverage of different adduct ions. The library covers many biologically important metabolites with some unique metabolites and lipids as compared with other public libraries. The EMBL-MCF spectral library is created and shared using an in-house-developed web application at https://curatr.mcf.embl.de/. The library is freely available online and also integrated with other mass spectral repositories.

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