title: METLIN: a metabolite mass spectral database.
abstract: Endogenous metabolites have gained increasing interest over the past 5 years largely for their implications in diagnostic and pharmaceutical biomarker discovery. METLIN (http://metlin.scripps.edu), a freely accessible web-based data repository, has been developed to assist in a broad array of metabolite research and to facilitate metabolite identification through mass analysis. METLINincludes an annotated list of known metabolite structural information that is easily cross-correlated with its catalogue of high-resolution Fourier transform mass spectrometry (FTMS) spectra, tandem mass spectrometry (MS/MS) spectra, and LC/MS data.
authors.affiliation: The Scripps Research Institute, Molecular Biology and Center for Mass Spectrometry, La Jolla, California 92037, USA.
authors.forename: Colin A
authors.initials: CA
authors.lastname: Smith
authors.forename: Grace
authors.initials: G
authors.lastname: O'Maille
authors.forename: Elizabeth J
authors.initials: EJ
authors.lastname: Want
authors.forename: Chuan
authors.initials: C
authors.lastname: Qin
authors.forename: Sunia A
authors.initials: SA
authors.lastname: Trauger
authors.forename: Theodore R
authors.initials: TR
authors.lastname: Brandon
authors.forename: Darlene E
authors.initials: DE
authors.lastname: Custodio
authors.forename: Ruben
authors.initials: R
authors.lastname: Abagyan
authors.forename: Gary
authors.initials: G
authors.lastname: Siuzdak
mesh_terms: D015415:Biomarkers / Q000032:analysis / Q000737:chemistry / Q000378:metabolism; D002853:Chromatography, Liquid; D019992:Databases as Topic; D006801:Humans; D013058:Mass Spectrometry; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000032:analysis / Q000737:chemistry / Q000378:metabolism; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D015415:Biomarkers; D004364:Pharmaceutical Preparations