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Spectrum Details
FooDB ID:FDB015789
Compound Name:Betulin
Derivative IUPAC Name:Not Available
Derivative SMILES:C=C(C)C1CCC2(CO[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-00di-1031190000-184b060ede0fa7d00f5f
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:C36H66O2Si2
Molecular Weight (Monoisotopic Mass):586.46 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C=C(C)C1CCC2(CO[Si](C)(C)C)CCC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12)
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 ]