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

METLIN Mass Spectral Database (bundled with NIST MS/MS)
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(July 2017)

by Scripps Center for Metabolomics

  • METLIN is the largest collection of MS/MS data and incorporates the NIST MS/MS library and search software.
  • More than 958,000 molecule ranging from lipids, steroids, plant & bacteria metabolites, small peptides, carbohydrates, exogenous drugs/metabolites, central carbon metabolites and toxicants, since 2003. Compound information for most of the 958,000 chemical structures. Data fields include name, structure, elemental formula, mass, CAS number, systematic name, KEGG ID, HMDB ID, PubChem ID, and commercial availability.
  • Over 72,000 experimental spectra for over 14,000 chemical structures as well as over 699,500 in silico records for over 233,000 chemical structures.
    • Wiley's version of METLIN Mass Spectral Database also comes bundled with the 2017 edition of the NIST MS/MS library featuring 652,475 experimental spectra for 15,243 compounds and 123,881 ions
    • MS/MS spectra (both emperical and in silico) include multiple collision energies and in positive and negative ionization modes, known structure of the metabolite, elemental composition, and accurate mass measurement of the fragments to predict the fragment structure.
    • Each of these unique chemical structures features an in-silico spectrum at collision energies of 10, 20, and 40 eV.
    • Data were generated using multiple instruments, including Agilent, Bruker and Waters QTOF mass spectrometers.
    • METLIN is compatible with NIST MS SEARCH.
  • Multiple searching capabilities including single, batch, precursor ion, neutral loss, accurate mass, fragment, and the popular similarity search algorithm.

Developed by the Scripps Center for Metabolomics, METLIN is a feature-rich, comprehensive metabolite and tandem mass spectrometry database designed for untargeted metabolomic analysis. Untargeted analysis can lead to the discovery of unexpected pathways found in a unique phenotype or disease process. Metabolomics provides a functional signature of phenotype, and has led to insights into biomarkers, cellular biochemistry, and disease pathogenesis. METLIN is an essential resource in pharmaceutical, preventive healthcare, and agricultural research.

About the authors

The Center for Metabolomics and Mass Spectrometry provides routine analyses as well as specialty applications for Scripps Research and outside biotechnology communities with a wide variety of ESI and MALDI approaches as well as GC/MS. The Center has several instruments available, including MALDI TOF, ESI quads, ESI TOF, ESI QTOF and ESI ion traps. They analyze a wide variety of compounds including small molecules, peptides, proteins and oligonucleotides. We also have a unique online sample submission that streamlines the process.


Part No. Description License Price
9781119377054 METLIN Mass Spectral Database (bundled with NIST MS/MS) New $11300.00