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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 - presentation from NIST MML BM Division seminar, September 9, 2014
chemdata/msms14.txt · Last modified: 2014/09/09 16:45 (external edit)
