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Spectrum Details
HMDB ID:HMDB0135061
Compound Name:8-[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Derivative IUPAC Name:Not Available
Derivative SMILES:C[Si](C)(C)OC1=CC(O)=C(C2C3=CC=C(O)C=C3OC(C3=CC=CC(O)=C3)C2O)C2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O2
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - 8-[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-004i-3200019000-db66dcd1ea6274a0aa7f
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:C36H42O10Si2
Molecular Weight (Monoisotopic Mass):690.232 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(O)=C(C2C3=CC=C(O)C=C3OC(C3=CC=CC(O)=C3)C2O)C2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file759 Bytes
Generated list of m/z values for the spectrum (TXT)Download file759 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 ]