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
Loliolide plant metabolite
Gardenia amide flavor/fragrance
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
MS Interpreter
Connect peaks to structures
New compound selection process
New library building method
Select compounds, measure spectra
Organize by structure
Multiple Evaluations
MS Interpreter
Hybrid Search