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chemdata:msms [2017/06/29 15:03]
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chemdata:msms [2026/06/23 13:33] (current)
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| | <WRAP teal center round centeralign 90%> |
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| | <fs 200%>**NIST26 Tandem Mass Spectral Libraries**</fs> |
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| | </WRAP> |
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| | <WRAP teal center round 90%> |
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| | {{ :chemdata:asms2026:nist26_flyers_tandem.pdf | NIST26 Release Flyer}} |
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| | This webpage highlights the key features of the NIST26 Tandem Mass Spectral Libraries. These libraries provide high-quality, comprehensive spectra of analytically important compounds and are widely used for compound identification in metabolomics, food science, health, agriculture, environmental research, pharmaceuticals, forensic studies, etc. |
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| | <WRAP 90%> |
| | * <color red>**68,635 compounds**</color> 33% increase over NIST23! |
| | * <color red>**3,219,115 tandem spectra**</color> with a wide range of fragmentation conditions including positive and negative modes from ion-trap (up to MS<sup>4</sup>) and ‘beam-type’ collision cells (QTOF, HCD, and QqQ); new spectra acquired at high accuracy and resolution |
| | * <color red>**567,114 precursor ions**</color> including in-source fragments |
| | </WRAP> |
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| | <WRAP center 90%> |
| | ^ Library ^ Instrument Type ^ Compounds ^ Precursor \\ Ions ^ Spectra ^ |
| | ^ Small Molecule HRAM<sup>1</sup> \\ MS/MS Library \\ (hr_msms_nist) |Beam Type \\ Collision Cell | 66,282| 211,814| 2,347,204| |
| | ^ ::: |Ion Trap | 63,198| 268,484| 291,845| |
| | ^ Small Molecule Low \\ Resolution MS/MS \\ Library (lr_msms_nist) |Beam Type \\ Collision Cell | 3,346| 5,750| 64,111| |
| | ^ ::: |Ion Trap | 65,857| 455,057| 509,562| |
| | ^ Small Molecule APCI<sup>2</sup> \\ High Resolution MS/MS \\ Library (apci_msms_nist) |Beam Type \\ Collision Cell | 623| 1,339| 6,403| |
| | ^ \\ All |Beam Type \\ Collision Cell | 67,382| 215,029| 2,417,718| |
| | ^ ::: |Ion Trap | 66,430| 542,389| 801,397| |
| | ^ Total | | 68,635| 567,114| 3,219,115| |
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| | <sup>1</sup> - HRAM: High Resolution Accurate Mass. \\ |
| | <sup>2</sup> - APCI: Atmospheric Pressure Chemical Ionization; for extractable and leachable compounds. |
| | </WRAP> |
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| | <fs 120%>Most Common Precursor Ions</fs> |
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| | __// Positive Precursors: //__ |
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| | [M+H]<sup>+</sup>, [M+H-H<sub>2</sub>O]<sup>+</sup>, [M+Na]<sup>+</sup>, [M+2H]<sup>2+</sup>, [2M+H]<sup>+</sup>, [M+H-2H<sub>2</sub>O]<sup>+</sup>, [M+H-NH<sub>3</sub>]<sup>+</sup>, [M+NH<sub>4</sub>]<sup>+</sup>, [M-H+2Na]<sup>+</sup>, [M+K]<sup>+</sup>, [M+H+K]<sup>2+</sup>, [M+H+Na]<sup>2+</sup>, [M+2Na]<sup>2+</sup>, [M-2H+3Na]<sup>+</sup>, and others |
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| | __// Negative Precursors: //__ |
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| | [M-H]<sup>-</sup>, [M-2H]<sup>2-</sup>, [M-H-H<sub>2</sub>O]<sup>-</sup>, [M+Cl]<sup>-</sup>, [M-H-CO<sub>2</sub>]<sup>-</sup>, [M+HCO<sub>2</sub>]<sup>-</sup>, [2M-H]<sup>-</sup>, and others |
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| | <WRAP center 90%> |
| | ^• 77% positive mode, 23% negative mode ^ |
| | ^• In-source Fragments (50% of the spectra) ^ |
| | ^• MS<sup>n</sup> (13% of the spectra) ^ |
| | </WRAP> |
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| | <WRAP group> |
| | {{:chemdata:asms2026:msms_number_of_compounds.png?direct&340|}} |
| | {{:chemdata:asms2026:msms_pie_chart_compound_types.png?direct&340|}} |
| | </WRAP> |
| | <WRAP group> |
| | {{:chemdata:asms2026:msms_number_of_spectra.png?direct&340|}} |
| | {{:chemdata:asms2026:msms_metabolite_identifiation.png?direct&340|}} |
| | </WRAP> |
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| | The NIST Tandem MS Library and Search Program is available from these **[[:chemdata:distributors|distributors]]** |
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| | </WRAP> |
| | </WRAP> |
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