Spectrum Details
CDB ID:CDB004898
Compound Name:FAD
Derivative IUPAC Name:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-3-(trimethylsilyl)-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Derivative SMILES:CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]1O)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N2
Derivative InChIKey:InChIKey=WDEVBKZGTRVNSV-XBFSFSSSSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 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:C27H33N9O15P2
Molecular Weight (Monoisotopic Mass):785.1571 Da
Derivative Type:TMS_1_9
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]1O)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N2)
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