chemdata:msms

NIST 20 Tandem Mass Spectral Libraries

NIST 20 Flyer (1.64 MiB)

  • 30,999 compounds doubled over NIST 17!
  • 1,320,389 tandem spectra doubled 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
  • 185,608 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
27,623 88,380 946,309
Ion Trap 25,472 79,529 80,403
Small Molecule Low
Resolution MS/MS
Library (lr_msms_nist)
Beam Type
Collision Cell
2,799 3,863 34,589
Ion Trap 27,824 162,028 181,060
Small Molecule APCI2
High Resolution MS/MS
Library (apci_msms_nist)
Beam Type
Collision Cell
246 605 3,555
Biological Peptide
MS/MS Library3
(biopep_msms_nist)
Beam Type
Collision Cell
1,814 5,637 77,182
Ion Trap 1,828 6,422 13,062

All
Beam Type
Collision Cell
29,890 95,175 1,048,069
Ion Trap 29,444 173,890 272,320
Total 30,999 185,608 1,320,389

1 - HRAM: High Resolution Accurate Mass.
2 - APCI: Atmospheric Pressure Chemical Ionization; for extractable and leachable compounds.
3 - commercially available peptides; also contains small peptides from hr_msms_nist and lr_msms_nist.

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

• 75% positive mode, 25% negative mode
• In-source Fragments (32% of the spectra)
• MSn (8% of the spectra)

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


ASMS 2020 Presentation (2.33 MiB)

chemdata/msms.txt · Last modified: 2020/06/11 18:51 (external edit)

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