Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (FDB010800)

Spectrum Details
FooDB ID:FDB010800
Compound Name:C.I. Acid Yellow 17
Derivative IUPAC Name:Not Available
Derivative SMILES:CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00di-3912720000-1065312edcf14df8ac05
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Relative Intensity
20406080100
20406080100050100150200250300350400450500550
050100150200250300350400450500550
m/z
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:C19H20Cl2N4O7S2Si
Molecular Weight (Monoisotopic Mass):577.992 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=NN(C2=CC(Cl)=C(S(=O)(=O)O)C=C2Cl)C(O[Si](C)(C)C)=C1/N=N/C1=CC=C(S(=O)(=O)O)C=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file760 Bytes
Generated list of m/z values for the spectrum (TXT)Download file760 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]