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chemdata:msms
NIST 20 Tandem Mass Spectral Libraries
- 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
chemdata/msms.txt · Last modified: 2020/06/11 18:51 (external edit)
