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Summary
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.
Description
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
- Marbofloxacin antibiotic
- Naphthalene E&L, APCI
- Luteolin glucoside flavone
- Retinoic acid metabolite
- Fuc-GM1(d18:1/16:0) glycolipid
- and more
Types of compounds and spectra
75% (+), 25% (-)
32% MS2 of in-source
8% of MSn
6,000 human metabolites
MS Interpreter
Connect peaks to structures
Hybrid Search
Identify compounds not in the library
NIST/EPA/NIH EI-MS Library, 2020 release
350,704 electron ionization (EI) spectra
- 306,643 compounds, 43,774 replicate spectra
- 39,729 more compounds than NIST 17
447,289 retention index (RI) values
- 139,382 RI compounds – 40 K increase
- 114,629 compounds with both RI & MS
Thousands of new compounds of analytical interest
Measured at NIST, thoroughly evaluated
- Human and plant metabolites
- Flavor/fragrance – food
- Drugs and their metabolites
- Forensics, toxins
- Pesticides – contaminants
- Industrial chemicals
- Petrochemicals
- Surfactants, lipids … and more
NISTMS.exe user interface
- Hybrid Search - Identify compounds not in the library
- New AI retention index estimates
MS Interpreter
Connect peaks to structures
New compound selection process
New evaluation process
New library building method
- Select compounds, measure spectra
- Organize by structure
- Multiple Evaluations
- MS Interpreter
- Hybrid Search