Spectrum Details
CDB ID:CDB004870
Compound Name:Deoxyadenosine monophosphate
Derivative IUPAC Name:{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)O
Derivative InChIKey:InChIKey=WSMRZDHZOFPKHH-IVZWLZJFSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-01ow-9433000000-7d0506e58e284d44779c
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:C13H22N5O6PSi
Molecular Weight (Monoisotopic Mass):403.108 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
Generated list of m/z values for the spectrum (TXT)Download file756 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 ]