Spectrum Details
FooDB ID:FDB014571
Compound Name:Epirosmanol
Derivative IUPAC Name:Not Available
Derivative SMILES:CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O[Si](C)(C)C
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0fxt-2000390000-498f9fca21840b17028c
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:C29H50O5Si3
Molecular Weight (Monoisotopic Mass):562.297 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)C1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C13CCCC(C)(C)C1C(OC3=O)C2O[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 ]