NIST / EPA / NIH Mass Spectral Library 2020

Technique: GC-MS, LC-MS

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A trusted broad and accessible mass spectral library

The NIST/EPA/NIH Mass Spectral Library 2020, the successor to the NIST 2017, is a fully evaluated collection of electron ionization (EI) and MS/MS mass spectra, with chemical and GC data, plus search software to identify your own unknown spectra.  NIST 20 contains over a million mass spectra including 350,000 EI spectra for 306,000 compounds and 1,320,000 tandem MS/MS spectra.

It is a product of a more than three-decade, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library by a team of experienced mass spectrometrists at the National Institute of Standards and Technology (NIST) in which each spectrum was examined for correctness.

The collection is comprised of the following three libraries:

  • Electron Ionization (EI) mass spectral library
  • 4 MS/MS libraries
  • GC Retention Index library

Library Specifications

EI Library Spectra: 350,643
EI Chemical Structures:350,643
EI Unique Compounds:306,869
EI Retention Index (RI) Values: 174,659

MS/MS Library Spectra: 1,320,389
MS/MS Ions: 185,608
MS/MS Unique Compounds: 30,999

GC Retention Index Library (RI) Unique Compounds: 139,692
GC Retention Index (RI) Values: 447,285


  • Agilent ChemStation, MassHunter, OpenLab*
  • Bruker MS Workstation*
  • Chromatec Analytic*
  • JEOL msFineAnalysis*
  • LECO ChromaTOF*
  • NIST MS Search
  • PerkinElmer TurboMass
  • Scion MS Workstation*
  • Shimadzu GCMSsolution
  • Thermo Chromeleon*, TraceFinder,* Xcalibur*
  • Waters MassLynx

Other versions available:
ACD/Labs ACD/Spectrus Processor**

The EI MS data segment of this collection is also available as part of Wiley’s KnowItAll Mass Spectral Library subscription. **

*Compatible with the NIST format
**Subscription required

Compound Coverage

Compound coverage includes:

  • Drugs
  • Human metabolites
  • Peptides
  • Plant metabolites

Compound coverage can be searched at