chemdata:msms

NIST 17 Tandem Mass Spectral Libraries and Search Program

  • 13,808 compounds, a 65% increase over NIST 14!
  • 574,826 tandem spectra (3x increase) over a range of fragmentation conditions including positive and negative modes from ion-trap (up to MS4) and ‘beam-type’ collision cells (QTOF, HCD, and QqQ); new spectra acquired at high accuracy and resolution
  • 118,082 precursor ions including in-source fragments
  • 1,904 biologically relevant peptides in an additional library
Spectra Precursor Ions Compounds
Small Molecules Ion Trap 163,532 114,925 12,992
Collision Cell 411,294 34,517 12,728
Peptides Ion Trap 13,062 6,422 1,828
Collision Cell 77,182 5,637 1,814
Total 652,475 123,881 15,243

Most Common Precursor Ions

Positive Precursors (80% of the spectra):

[M+H]+, [M+H-H2O]+, [M+Na]+, [M+2H]2+, [2M+H]+, [M+H-2H2O]+, [M+H-NH3]+, [M+NH4]+, [M-H+2Na]+, [M+K]+, [M+H+K]2+, [M+H+Na]2+, [M+2Na]2+, [M-2H+3Na]+, and others

Negative Precursors (20% of the spectra):

[M-H]-, [2M-H]-, [M-H-H2O]-, [M+Cl]-, [M-H-CO2]-, [M-2H]2-, [M+HCO2]-, and others


New
• In-source Fragments (27% of the spectra)
• MSn (17% of the spectra)
• Isotopic Precursors with Cl, Br or Sn (2% of the spectra)

Library Search Software Features

  • HiRes MS/MS Hybrid Search
  • New types of Any Peak search: HiRes peak and HiRes loss
  • Display of additional MS/MS information in hit lists
  • Editing accurate peak m/z, intensities and peak annotations in the built-in mass spectrum editor
  • MS/MS Precursor m/z search
  • Precursor type constraint
  • Spectrum polarity filter
  • InChIKey presearch for all Library spectrum searches (finds all spectra, which have the same first InChIKey segment as the search spectrum, and compares them to the search spectrum)
  • When a spectrum is associated with a structure in the Spectrum Information dialog box of the Librarian tab view, the InChI Key is automatically associate with the spectrum.
  • Columns in any Hit List can be positioned as desired
  • Update list of libraries may be performed without exiting MS Search
  • Indexing old libraries for EI Hybrid, EI Loss, HiRes Any-peaks Peak and Loss searches, and InChI presearch. This includes third party libraries like the Wiley Registry.
  • 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.
  • More robust scoring for spectra acquired on imperfectly-tuned instruments

The NIST Tandem MS Library and Search Program is available from these distributors


New Features of the 2017 NIST Tandem Mass Spectral Library, June 27, 2017 (3.41 MiB)

chemdata/msms.txt · Last modified: 2017/06/29 15:03 (external edit)

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