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chemdata:msms [2020/06/11 18:51]
 chemdata:msms [2023/07/12 15:28] (current)
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 +==== NIST 23 Tandem Mass Spectral Libraries ====
 +
 +{{ :chemdata:asms2023:asms2023_nist23_features.pdf |NIST 23 Release Flyer}}
 +
 +  * <color red>**51,501 compounds**</color> 60% increase over NIST 20!
 +  * <color red>**2,374,064 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>**399,267 precursor ions**</color> including in-source fragments
 +
 +^  Library  ^ Instrument Type ^ Compounds ^ Precursor \\ Ions ^ Spectra ^
 +^  Small Molecule HRAM<sup>1</sup>  \\ 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 APCI<sup>2</sup> \\ 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|
 +
 +<sup>1</sup> - HRAM: High Resolution Accurate Mass. \\ 
 +<sup>2</sup> - APCI: Atmospheric Pressure Chemical Ionization; for extractable and leachable compounds. 
 +
 +
 +=== Most Common Precursor Ions ===
 +
 +__// Positive Precursors: //__
 +
 +[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
 +
 +__// Negative Precursors: //__
 +
 +[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
 +
 +<WRAP left 70%>
 +^• 77% positive mode, 23% negative mode  ^
 +^• In-source Fragments (58% of the spectra)  ^
 +^• MS<sup>n</sup> (12% of the spectra)  ^
 +</WRAP>
 +
 +
 +<WRAP>{{:chemdata:asms2023:left1_nist_23_num_compounds.png?direct&340|}}{{:chemdata:asms2023:right1_nist_23_num_spectra.png?direct&340|}}
 +{{:chemdata:asms2023:left2_nist_23_public_db.png?direct&340|}}{{:chemdata:asms2023:right2_nist_23_pie_chart.png?direct&340|}}</WRAP>
 +
 +
 +The NIST Tandem MS Library and Search Program is available from these **[[:chemdata:distributors|distributors]]**
 +
 +----
 +
 +
  

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