Spectrum Details
CDB ID:CDB005079
Compound Name:Adenosine triphosphate
Derivative IUPAC Name:({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Derivative SMILES:CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O
Derivative InChIKey:InChIKey=YUPBIIUKZWCTBS-SDBHATRESA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 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:TBDMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file744 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available