Spectrum Details
FooDB ID:FDB012205
Compound Name:Procyanidin B3
Derivative IUPAC Name:Not Available
Derivative SMILES:C[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=C(O)C3=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@@H](O)C3)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-00dr-9400124000-0e1dd79d9ddf757d4df7
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:C33H34O12Si
Molecular Weight (Monoisotopic Mass):650.182 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=C(O)C3=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@@H](O)C3)C2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 Bytes
mzML formatted file (MZML)Download file4.67 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 ]