Hmdb loader
Spectrum Details
HMDB ID:HMDB0037512
Compound Name:C.I. Food Brown 3
Derivative IUPAC Name:Not Available
Derivative SMILES:C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - C.I. Food Brown 3 GC-MS (TMS_1_4) - 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:C27H20N4O9S2
Molecular Weight (Monoisotopic Mass):608.0672 Da
Derivative Type:TMS_1_4
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OS(=O)(=O)C1=CC=C(/N=N/C2=CC(CO)=C(O)C(/N=N/C3=CC=C(S(=O)(=O)O)C4=CC=CC=C34)=C2O)C2=CC=CC=C12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available