Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (FDB011411)

Spectrum Details
FooDB ID:FDB011411
Compound Name:5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-02nc-6104900000-8f6d431301387c69e0a7
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
20406080100050100150200250300350400450
050100150200250300350400450
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:C19H21N3O7S2Si
Molecular Weight (Monoisotopic Mass):495.059 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=C(/N=N/C2=CC=CC=C2)C(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N)=C12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
Generated list of m/z values for the spectrum (TXT)Download file752 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 ]