METLIN Mass Spectral Database (bundled with NIST MS/MS)

Technique: LC-MS

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Overview

Essential metabolite and tandem MS database for pharmaceuticals and preventive healthcare

The METLIN Mass Spectral Database, bundled with the 2017 edition of the NIST MS/MS library, is a feature-rich, comprehensive metabolite and tandem mass spectrometry database designed for untargeted metabolomic analysis. Featuring over 942,000 spectra, METLIN is an essential resource in pharmaceuticals, preventive healthcare, and agricultural research.

Developed by the Scripps Center for Metabolomics, METLIN is comprised of more than 958,000 molecules, covering lipids, steroids, plant & bacteria metabolites, small peptides, carbohydrates, exogenous drugs/metabolites, central carbon metabolites, and toxicants. Each unique chemical structure features an in-silico spectrum at collision energies of 10, 20, and 40 eV. Data fields include name, structure, elemental formula, mass, CAS number, systematic name, KEGG ID, HMDB ID, PubChem ID, and commercial availability. Data was generated using multiple instruments, including Agilent, Bruker, and Waters QTOF mass spectrometers.

Library Specifications

Spectra: 942,942

  • METLIN Experimental Spectra: 72,125
  • METLIN in Silico Spectra: 699,516
  • METLIN Spectraless Spectra: 724,286

Chemical Structures: 942,940
Unique Compounds: 942,940

  • METLIN Experimental Compounds: 13,978
  • METLIN in Silico Compounds: 231,961
  • METLIN Spectraless Compounds: 723,430

Compatibility

Agilent MassHunter*, OpenLab*
Bruker MetaboScape, ToxTyper 2.0
Proteome Scaffold Elements*
NIST MS Search
Scripps XCMS
Shimadzu LabSolutions
Thermo Chromeleon™*, LCQUAN™, Mass Frontier™*, mzCloud™, TraceFinder™*, ToxFinder™*, ToxID™*, xCalibur™*
Waters UNIFI

*Compatible with the NIST format

Compound Coverage

Compound coverage includes:
Bacteria metabolites
Carbohydrates
Central carbon metabolites
Exogenous drugs/metabolites
Lipids
Plant metabolites
Small peptides
Steroids
Toxicants

Compound coverage can be searched at www.compoundsearch.com.