NIST 12 MS/MS Database and Search Program

Library Search Software Features

  • Search for the exact or isotopic precursor mass.
  • Search for exact fragment ion mass values in NIST EI and MS/MS databases.
  • Import spectra from instrument data system using standard formats including mzXML, mzData, mgf, msp, dta, pkl, JCAMP, etc.
  • Compatible with NIST Peptide MS/MS Databases.
  • Improved ability to identify compounds with few dominant peaks – a common situation for Tandem MS (New).
  • More robust scoring for spectra acquired on imperfectly-tuned instruments (New).

Reference Tandem MS Spectra for Small Molecules

Compound Types:

  • Metabolites
  • Drugs
  • Phospholipids
  • Surfactants
  • Sugars
  • Peptides

Precursor Types:

  • [M+H]+
  • [M+2H]2+
  • [M-H]-
  • [M+Na]+
  • [M+NH4]+
  • [Cat]+
  • [An]-
  • [p-H2O]
  • [p-NH3]

Precursor Ions vs. Release Date

Compounds 6,999
Precursor Ions 15,180
Spectra 121,586
Positive Ion Spectra ~90%
Negative Ion Spectra ~10%
Instrument Type Precursor Ions
Ion Trap 12,047
Collision Cell (QTOF & QQQ) 9,232
Directly Accessible From:
  • MassLynx
  • Xcalibur
  • Mass Hunter

The NIST Tandem MS Database and Search Program is available from these distributors

chemdata/msms12.txt · Last modified: 2014/04/29 16:31 (external edit)

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