spectral database metlin mass...metli n ma ss s pectr a l da ta ba se dvd- rom i s b n: 978- 1- 119-...

METLIN Mass Spectral Database Essential metabolite and tandem MS database for pharmaceuticals and preventive healthcare Scripps Center for Metabolomics, Gary Siuzdak (Editor), H.P. Benton (Editor) Specifications Spectra: 942,942 - METLIN Experimental Spectra: 72,125 - METLIN in Silico Spectra: 699,516 - METLIN Spectraless Spectra: 724,286 Chemical Structures: 942,940 Compatibility 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, Ordering Information METLIN Mass Spectral Database DVD-ROM ISBN: 978-1-119-37705-4 *Compatible with the NIST format https://sciencesolutions.wiley.com Compatible with most current and legacy mass spectrometry data systems including: Agilent MassHunter*, OpenLab* Proteome Scaffold Elements* NIST MS Search Thermo Chromeleon™*, Mass Frontier™*, TraceFinder™*, ToxFinder™*, ToxID™*, xCalibur™* 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. Unique Compounds: 942,940 METLIN Experimental Compounds: 13,978 METLIN in Silico Compounds: 231,961 METLIN Spectraless Compounds: 723,430

Upload: others

Post on 29-Jan-2021

0 views

Category:

Documents

0 download

Report

Download

Embed Size (px):

TRANSCRIPT

METLIN MassSpectral Database

Essential metabolite and tandem MS database for pharmaceuticalsand preventive healthcare

Scripps Center for Metabolomics, Gary Siuzdak (Editor), H.P. Benton (Editor)

SpecificationsSpectra: 942,942

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

Chemical Structures: 942,940

Compatibility

The METLIN Mass Spectral Database, bundled with the 2017 edition of the NISTMS/MS library, is a feature-rich, comprehensive metabolite and tandem massspectrometry database designed for untargeted metabolomic analysis.Featuring over 942,000 spectra, METLIN is an essential resource inpharmaceuticals, preventive healthcare, and agricultural research. Developed by the Scripps Center for Metabolomics, METLIN is comprised ofmore than 958,000 molecules, covering lipids, steroids, plant & bacteriametabolites, small peptides, carbohydrates, exogenous drugs/metabolites,central carbon metabolites, and toxicants. Each unique chemical structurefeatures an in-silico spectrum at collision energies of 10, 20, and 40 eV. Datafields include name, structure, elemental formula, mass, CAS number,

Ordering InformationMETLIN Mass Spectral DatabaseDVD-ROM ISBN: 978-1-119-37705-4

*Compatible with the NIST format

https://sciencesolutions.wiley.com

Compatible with most current and legacy mass spectrometry data systems including:

Agilent MassHunter*, OpenLab*Proteome Scaffold Elements*NIST MS SearchThermo Chromeleon™*, Mass Frontier™*, TraceFinder™*, ToxFinder™*, ToxID™*,xCalibur™*

systematic name, KEGG ID, HMDB ID, PubChem ID, and commercial availability. Data was generated usingmultiple instruments, including Agilent, Bruker, and Waters QTOF mass spectrometers.

Unique Compounds: 942,940METLIN Experimental Compounds: 13,978METLIN in Silico Compounds: 231,961METLIN Spectraless Compounds: 723,430