Spectrum Details
MiMe ID:MMDBc0000555
Compound Name:Ribothymidine
Derivative IUPAC Name:1-[(2R,3R,4R,5R)-3,4-bis[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Derivative SMILES:CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=O)[NH]C1=O
Derivative InChIKey:InChIKey=NPQPNHPRBSPWIM-YFHUEUNASA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0kp0-6879400000-656a0a43be4a2cd044e7
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:C19H38N2O6Si3
Molecular Weight (Monoisotopic Mass):474.204 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CN([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(=O)[NH]C1=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file739 Bytes
Generated list of m/z values for the spectrum (TXT)Download file739 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 ]