Spectrum Details
FooDB ID:FDB001905
Compound Name:Neosilyhermin A
Derivative IUPAC Name:Not Available
Derivative SMILES:COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-014i-0000009000-0bbffaac18b54392d2d8
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:C34H46O9Si3
Molecular Weight (Monoisotopic Mass):682.245 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C)
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload file
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 ]