Wiley NIST MS/MS Mass Spectral Library 2026

The NIST MS/MS Mass Spectral Library 2026, developed by the National Institute of Standards and Technology (NIST), is one of the most comprehensive spectral databases for LC-MS/MS compound identification. The latest release contains over 3.2 million validated tandem mass spectra representing more than 68,600 compounds, supporting confident identification across pharmaceutical, environmental, metabolomics, food, and industrial applications.

The library includes high-resolution and low-resolution MS/MS spectra acquired using ESI and APCI ionization, multiple collision energies, and data from QTOF, Orbitrap, ion trap, and triple quadrupole instruments. The package also includes NIST MS Search, AMDIS, and MS Interpreter, with new support for LC-MS/MS chromatogram analysis.

Available from Wiley, the library is compatible with current and legacy mass spectrometry data systems and can also be supplied in bundles with KnowItAll software.

Key Features

• More than 3.2 million validated MS/MS spectra
• Over 68,600 unique compounds
• More than 567,100 precursor ions
• Supports ESI and APCI ionization
• Covers MS², MS³, and MS⁴ spectra
• Includes HRAM, HCD, QqQ, and ion trap CID fragmentation data
• Comprehensive coverage of positive and negative ion adducts
• Includes MS Search, AMDIS, and MS Interpreter
• New integrated LC-MS/MS chromatogram analysis
• Available with KnowItAll software bundles

Library Specifications

• Spectra: 3.2M+
• Unique Compounds: 68,600+
• Precursor Ions: 567,100+
• MS Levels: MS², MS³, MS⁴
• Ionization: ESI, APCI
• Fragmentation Methods: HRAM, HCD, QqQ, ion trap CID

Supported Compound Classes:

• Metabolites
• Drugs and pharmaceuticals
• Pesticides and pollutants
• Peptides
• Lipids
• Sugars and glycans
• Extractables and leachables
• Industrial surfactants
• Environmental contaminants