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The METLIN Metabolite Database is a repository of metabolite information as well as tandem mass spectrometry data. The information is provided to facilitate metabolomics experiments. We are especially grateful to Winnie Uritboonthai and Kevin Y. Cho for bringing it (in the last ten years) to its current stage of development.
METLIN is a metabolite database for metabolomics containing over 64,000 structures, it 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.
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).