Spectrum Details
MiMe ID:MMDBc0029731
Compound Name:6,7-Dimethyl-8-(1-D-ribityl)lumazine
Derivative IUPAC Name:6,7-dimethyl-8-{2,3,4,5-tetrakis[(trimethylsilyl)oxy]pentyl}-2,3,4,8-tetrahydropteridine-2,4-dione
Derivative SMILES:CC1=C(C)N(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1
Derivative InChIKey:InChIKey=QLKAHDBBEVFZPW-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive
Splash Key:splash10-0k92-2122193000-4fdebb2ae42933ee8a1e
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:C25H50N4O6Si4
Molecular Weight (Monoisotopic Mass):614.281 Da
Derivative Type:4 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=C(C)N(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file748 Bytes
Generated list of m/z values for the spectrum (TXT)Download file748 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 ]