Spectrum Details
T3DB ID:T3D2957
Compound Name:Balsalazide
Derivative IUPAC Name:trimethylsilyl 5-[(1E)-2-[4-({3-oxo-3-[(trimethylsilyl)oxy]propyl}carbamoyl)phenyl]diazen-1-yl]-2-[(trimethylsilyl)oxy]benzoate
Derivative SMILES:C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(/N=N/C2=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)C=C1
Derivative InChIKey:InChIKey=QUMRDDPGEPULPA-ZQHSETAFSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-052f-2239460000-dd6d65f067d80197bd6e
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:C26H39N3O6Si3
Molecular Weight (Monoisotopic Mass):573.215 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CCNC(=O)C1=CC=C(/N=N/C2=CC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C2)C=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
Generated list of m/z values for the spectrum (TXT)Download file746 Bytes
mzML formatted file (MZML)Download file4.68 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 ]