Spectrum Details
chemdb ID:CHEM031166
Compound Name:3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00di-9500214000-f85a68c22a80c43df340
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:C33H34O11Si
Molecular Weight (Monoisotopic Mass):634.187 Da
Molecular Weight (Avergae Mass):634.71 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1CC2=C(O)C=C(O)C(C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C(O)=C4)C3O)=C2OC1C1=CC=C(O)C=C1)
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload file
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 ]