Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:{4-[(carbamoyloxy)methyl]-5-hydroxy-2,6-diimino-10,10-bis[(trimethylsilyl)oxy]-decahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid
Derivative SMILES:C[Si](C)(C)OC1(O[Si](C)(C)C)C(OS(=O)(=O)O)CN2C(=N)N(O)C(COC(N)=O)C3NC(=N)NC321
Derivative InChIKey:InChIKey=MIRGKGGQGMRQTP-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-00fu-9210710000-dd21a56151783c5d669b
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:C16H33N7O9SSi2
Molecular Weight (Monoisotopic Mass):555.16 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1(O[Si](C)(C)C)C(OS(=O)(=O)O)CN2C(=N)N(O)C(COC(N)=O)C3NC(=N)NC321)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
Generated list of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.64 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 ]