chemdata:msms

NIST 23 Tandem Mass Spectral Libraries

NIST 23 Release Flyer

  • 51,501 compounds 60% increase over NIST 20!
  • 2,374,064 tandem spectra with a wide 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
  • 399,267 precursor ions including in-source fragments
Library Instrument Type Compounds Precursor
Ions
Spectra
Small Molecule HRAM1
MS/MS Library
(hr_msms_nist)
Beam Type
Collision Cell
49,145 157,330 1,735,530
Ion Trap 46,471 186,392 199,128
Small Molecule Low
Resolution MS/MS
Library (lr_msms_nist)
Beam Type
Collision Cell
3,346 5,751 64,137
Ion Trap 49,113 328,503 369,555
Small Molecule APCI2
High Resolution MS/MS
Library (apci_msms_nist)
Beam Type
Collision Cell
561 1,121 5,714

All
Beam Type
Collision Cell
50,285 160,473 1,805,381
Ion Trap 49,561 380,654 568,683
Total 51,501 399,267 2,374,064

1 - HRAM: High Resolution Accurate Mass.
2 - APCI: Atmospheric Pressure Chemical Ionization; for extractable and leachable compounds.

Most Common Precursor Ions

Positive Precursors:

[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:

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

• 77% positive mode, 23% negative mode
• In-source Fragments (58% of the spectra)
• MSn (12% of the spectra)

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


chemdata/msms.txt · Last modified: 2023/07/12 15:28 (external edit)

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