NIST Adds New ‘Fingerprints’ to Chemical Identification Database

The latest release of the NIST Mass Spectral Library, which includes the NIST Tandem Mass Spectral Library and NIST/EPA/NIH Mass Spectral Library and NIST GC Retention Index Database greatly increases the number of compounds and spectra since the 2017 version. The new versions, NIST20, are available from distributors for integration with existing instrumentation.

The NIST20 release includes: 

NIST Tandem Mass Spectral Library, 2020 release

  • 31,000 compounds

  • Twice as many as the 2017 release

  • 186,000 precursor Ions 

  • 1.3 million spectra

Fragmentation methods

  • 27,840 HRAM (high res accurate mass) compounds

  • 29,890 QTOF, HCD, IT-HRAM, QqQ compounds

  • 29,444 ion trap compounds (low res., up to MS4)

  • 246 APCI HRAM “extractables and leachables”

Precursor ion types

  • 26,575 protonated

  • 12,589 deprotonated

  • 10,032 water/ammonia loss

  • 34,199 other in-source generated

Wide Variety of Compounds

  • Vitamin D3 metabolite
  • Fentanyl
  • Malathion insecticide
  • Marbofloxacin antibiotic
  • Naphthalene E&L, APCI
  • Luteolin glucoside flavone
  • Retinoic acid metabolite
  • Fuc-GM1(d18:1/16:0) glycolipid
  • and more

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