Spectrum Details
CDB ID:CDB004842
Compound Name:Xanthosine
Derivative IUPAC Name:9-[(2R,3R,4R,5R)-3,4-bis[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]-2,6-bis[(trimethylsilyl)oxy]-9H-purine
Derivative SMILES:C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(O[Si](C)(C)C)N=C(O[Si](C)(C)C)N=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
Derivative InChIKey:InChIKey=DHJTZDSBGMGLIM-UMCMBGNQSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive
Splash Key:splash10-0059-2110049000-cbeec0d3159947f31d5f
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:C25H52N4O6Si5
Molecular Weight (Monoisotopic Mass):644.273 Da
Derivative Type:5 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C(O[Si](C)(C)C)N=C(O[Si](C)(C)C)N=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 file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.68 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 ]