==== NIST 14 Tandem Database and Search Program ====
=== Library Search Software Features (v.2.2) ===
{{:chemdata:msms_cd.png?nolink&}}
* 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**{{:chemdata:precursor_ions_chart.png?nolink&}}
|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 **[[:chemdata:msms-distributors|distributors]]**
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{{:chemdata:pub:building_tandem_lib_2014.pdf|Building the NIST Tandem Mass Spectral Library 2014}} - presentation from NIST MML BM Division seminar, September 9, 2014