Hmdb loader
Spectrum Details
Compound Name:Bryonolic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC4
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Bryonolic acid GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-000i-1000390000-ed6c99826cbc411f97a3
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:C36H64O3Si2
Molecular Weight (Monoisotopic Mass):600.439 Da
Derivative Type:2 TMS
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC4)
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file757 Bytes
Generated list of m/z values for the spectrum (TXT)Download file757 Bytes
mzML formatted file (MZML)Download file4.66 KB
  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 ]