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Predicted GC-MS Spectrum - (3-{5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenyl)oxidanesulfonic acid GC-MS (2 TMS) - 70eV, Positive (HMDB0127217)

Spectrum Details
HMDB ID:HMDB0127217
Compound Name:(3-{5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenyl)oxidanesulfonic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=CC(OS(=O)(=O)O)=C2)=CC3=O)C(O)C(O)C1O
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - (3-{5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenyl)oxidanesulfonic acid GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-0076-3700769000-801acc29fc5a777b60b7
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:C27H36O13SSi2
Molecular Weight (Monoisotopic Mass):656.142 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCC1OC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=CC(OS(=O)(=O)O)=C2)=CC3=O)C(O)C(O)C1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file748 Bytes
Generated list of m/z values for the spectrum (TXT)Download file748 Bytes
mzML formatted file (MZML)Download file4.66 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 ]