Spectrum Details
CDB ID:CDB005079
Compound Name:Adenosine triphosphate
Derivative IUPAC Name:{[hydroxy({[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-5-{6-[(trimethylsilyl)amino]-9H-purin-9-yl}-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
Derivative SMILES:C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O
Derivative InChIKey:InChIKey=XPEJZTURUCVYNJ-XNIJJKJLSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 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_5
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available