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The METLIN Metabolite Database is a repository of over 75,000 endogenous and exogenous metabolites that includes metabolites from essentially any living creature, whether it is bacteria, plants, human/animal, etc.,... METLIN is also unique in that is has comprehensive tandem mass spectrometry data on over 11,000 molecules. The information is provided to facilitate metabolomics experiments and metabolite characterization.
Beyond being a repository for information, METLIN also represents a data management system designed to assist in a broad array of metabolite research and metabolite identification by providing public access to its repository of current and comprehensive MS/MS metabolite data. An annotated list of known metabolites and their mass, chemical formula, and structure are available on the METLIN website. Each metabolite is conveniently linked to outside resources such as the the Kyoto Encyclopedia of Genes and Genomes (KEGG) for further reference and inquiry. MS/MS data is also available on many of the metabolites. The list is expanding continuously as more metabolite information is being deposited and discovered.
Given the array of data that has been generated we've also created unique features to facilitate the data's use. Examples include fragment searching, neutral loss searching as well MS/MS spectrum matching. The over 55,000 high resolution MS/MS data was obtained on a 6510 Q-TOF(Agilent Technologies) operated in positive (ESI+) and negative (ESI-) electrospray ionization mode using four different collision energies (0, 10, 20 and 40V). And cross-validated across other manufacturer instrumentation including Waters, Bruker, AB SCIEX and Thermo.
We are especially grateful to:Winnie Uritboonthai, Linh Hoang, Kevin Cho and Ralf Tautenhahn for bringing it to its current stage of development.