Spectrum Details
MiMe ID:MMDBc0029904
Compound Name:Se-Adenosylselenomethionine
Derivative IUPAC Name:{3-amino-4-oxo-4-[(trimethylsilyl)oxy]butyl}({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]methyl})methylselanium
Derivative SMILES:C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
Derivative InChIKey:InChIKey=IYUJOUYZHNVLLY-CCZRGPDESA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0002-6461009000-23d3936ab6dca5b41525
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C24H47N6O5SeSi3+
Molecular Weight (Monoisotopic Mass):663.208 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Se+](CCC(N)C(=O)O[Si](C)(C)C)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
Generated list of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]