Public LC-orbitrap tandem mass spectral library for metabolite identification

• Verfasst von: Phapale, Prasad [VerfasserIn]
• Verfasst von: Palmer, Andrew [VerfasserIn]
• Verfasst von: Gathungu, Rose Muthoni [VerfasserIn]
• Verfasst von: Kale, Dipali [VerfasserIn]
• Verfasst von: Brügger, Britta [VerfasserIn]
• Verfasst von: Alexandrov, Theodore [VerfasserIn]
• Titel: Public LC-orbitrap tandem mass spectral library for metabolite identification
• Verf.angabe: Prasad Phapale, Andrew Palmer, Rose Muthoni Gathungu, Dipali Kale, Britta Brügger, and Theodore Alexandrov
• E-Jahr: 2021
• Jahr: 2 February 2021
• Umfang: 9 S.
• Teil: volume:20
• Teil: year:2021
• Teil: number:4
• Teil: pages:2089-2097
• Teil: extent:9
• Fussnoten: Gesehen am 20.05.2021
• Titel Quelle: Enthalten in: Journal of proteome research
• Ort Quelle: Washington, DC : ACS Publications, 2002
• Jahr Quelle: 2021
• Band/Heft Quelle: 20(2021), 4, Seite 2089-2097
• ISSN Quelle: 1535-3907
• DOI: doi:10.1021/acs.jproteome.0c00930
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1758271310

Abstract

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.