Spectrum Details
MiMe ID:MMDBc0030310
Compound Name:5-Amino-6-(5'-phosphoribitylamino)uracil
Derivative IUPAC Name:({5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-2,3,4-tris[(trimethylsilyl)oxy]pentyl}oxy)phosphonic acid
Derivative SMILES:C[Si](C)(C)OC(CNC1=C(N)C(=O)[NH]C(=O)[NH]1)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C
Derivative InChIKey:InChIKey=BSEKEPGORZCCOB-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0fdk-7905640000-c9a3d0310f1af6d7c4fa
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:C18H41N4O9PSi3
Molecular Weight (Monoisotopic Mass):572.192 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(CNC1=C(N)C(=O)[NH]C(=O)[NH]1)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C)
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 ]