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chemdata:msms
NIST 23 Tandem Mass Spectral Libraries
- 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)
