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Spectrum Details
HMDB ID:HMDB0128565
Compound Name:{3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:COC1=CC2=C(C(O)=C1C1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(=O)C=C(C1=CC(O[Si](C)(C)C)=C(O)C=C1O)O2
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - {3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic acid GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0g4i-8200943000-700822f10b266a7fd271
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:C25H30O15SSi
Molecular Weight (Monoisotopic Mass):630.107 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC2=C(C(O)=C1C1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(=O)C=C(C1=CC(O[Si](C)(C)C)=C(O)C=C1O)O2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
Generated list of m/z values for the spectrum (TXT)Download file751 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 ]