Spectrum Details
CDB ID:CDB005079
Compound Name:Adenosine triphosphate
Derivative IUPAC Name:({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}[(trimethylsilyl)oxy]phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Derivative SMILES:C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21
Derivative InChIKey:InChIKey=BQOSXSJTBMWUOO-UCFZAPPISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive
Splash Key:Not Available
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:C10H16N5O13P3
Molecular Weight (Monoisotopic Mass):506.9957 Da
Derivative Type:TMS_2_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available