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— chemdata:msms [2020/06/11 18:51] (current)
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 +==== NIST 20 Tandem Mass Spectral Libraries ====
 + {{:chemdata:2020-nist_tandem_library.pdf|NIST 20 Flyer}} 
 +
 +  * <color red>**30,999 compounds**</color> doubled over NIST 17!
 +  * <color red>**1,320,389 tandem spectra**</color> doubled over a 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>**185,608 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 |  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 APCI<sup>2</sup> \\ High Resolution MS/MS \\ Library (apci_msms_nist)  |Beam Type \\ Collision Cell |  246|  605|  3,555|
 +^  Biological Peptide \\ MS/MS Library<sup>3</sup> \\ (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|
 +
 +<sup>1</sup> - HRAM: High Resolution Accurate Mass. \\ 
 +<sup>2</sup> - APCI: Atmospheric Pressure Chemical Ionization; for extractable and leachable compounds. \\ 
 +<sup>3</sup> - 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]<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 (20% of the spectra): //__
 +
 +[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%>
 +^• 75% positive mode, 25% negative mode  ^
 +^• In-source Fragments (32% of the spectra)  ^
 +^• MS<sup>n</sup> (8% of the spectra)  ^
 +</WRAP>
 +
 +
 +
 +<WRAP>{{:chemdata:2020_n_compounds.png?direct&300|}}{{:chemdata:2020_n_spectra.png?direct&300|}}</WRAP>
 +<WRAP>{{:chemdata:2020_n_ions.png?direct&300|}}{{:chemdata:2020_pie_chart.png?direct&300|}}</WRAP>
 +
 +
 +The NIST Tandem MS Library and Search Program is available from these **[[:chemdata:distributors|distributors]]**
 +
 +----
 +
 +{{:chemdata:asms2020:xiaoyu_yang_asms2020_presentation.pdf|ASMS 2020 Presentation }}
 +
  
chemdata/msms.txt · Last modified: 2020/06/11 18:51 (external edit)

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