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Spectrum Details
HMDB ID:HMDB0001423
Compound Name:Coenzyme A
Derivative IUPAC Name:Not Available
Derivative SMILES:CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Coenzyme A GC-MS (TMS_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:C21H36N7O16P3S
Molecular Weight (Monoisotopic Mass):767.1152 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available