Spectrum Details
CDB ID:CDB004976
Compound Name:5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid
Derivative IUPAC Name:{[(2R,3R,4R,5R)-5-(5-amino-4-{[(trimethylsilyl)oxy]carbonyl}-1H-imidazol-1-yl)-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)OC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1
Derivative InChIKey:InChIKey=DZECQAMQGQQYSU-DNNBLBMLSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-00lu-2923230000-25e41df497cf1b5c9281
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:C18H38N3O9PSi3
Molecular Weight (Monoisotopic Mass):555.165 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
Generated list of m/z values for the spectrum (TXT)Download file749 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 ]