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Spectrum Details
HMDB ID:HMDB0031955
Compound Name:Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate
Derivative IUPAC Name:Not Available
Derivative SMILES:COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate GC-MS (4 TMS) - 70eV, Positive
Splash Key:splash10-03di-0000009000-9037a8e6623834d9b537
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:C32H52O8Si4
Molecular Weight (Monoisotopic Mass):676.274 Da
Derivative Type:4 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file745 Bytes
Generated list of m/z values for the spectrum (TXT)Download file745 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 ]