chemdata:msms14

NIST 14 Tandem Database and Search Program

Library Search Software Features (v.2.2)

  • 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.
  • Provides a variety of new methods for identifying target compounds or compound classes – even in the presence of noise.
  • It is possible to build your own MSMS Libs from Mass Hunter, MassLynx, Xcalibur, and other data.
  • 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
  • Pesticides
  • Forensic

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 9,345
Precursor Ions 45,298
Spectra 234,284
Positive Ion Spectra ~90%
Negative Ion Spectra ~10%
Instrument Type Precursor Ions
Ion Trap >40,000
Collision Cell
(QTOF, QQQ, HCD)
9,232
Directly Accessible From:
  • MassLynx
  • Xcalibur
  • Mass Hunter

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


Building the NIST Tandem Mass Spectral Library 2014 (2.41 MiB) - presentation from NIST MML BM Division seminar, September 9, 2014

chemdata/msms14.txt · Last modified: 2014/09/09 16:45 (external edit)

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