chemdata:msms

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chemdata:msms [2017/06/29 15:03]
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 }}
 +