Spectrum Details
MiMe ID:MMDBc0019012
Compound Name:Hericene A
Derivative IUPAC Name:{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-5-methoxy-3-[(trimethylsilyl)oxy]phenyl}methyl hexadecanoate
Derivative SMILES:CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C)=C1C=O
Derivative InChIKey:InChIKey=GUEOIXXDDSCHRM-HMZBKAONSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-03k9-9344044000-9efd53e51b233051e250
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:C38H64O5Si
Molecular Weight (Monoisotopic Mass):628.452 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C)=C1C=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
Generated list of m/z values for the spectrum (TXT)Download file756 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 ]