Spectrum Details
MiMe ID:MMDBc0049786
Compound Name:Phylloquinol
Derivative IUPAC Name:trimethyl({2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-4-[(trimethylsilyl)oxy]naphthalen-1-yl}oxy)silane
Derivative SMILES:C/C(=C\CC1=C(C)C(O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Derivative InChIKey:InChIKey=JSRWFFQZZRTSPG-KONNFPMYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive
Splash Key:splash10-001i-3202290000-25d2205e065a0bc3f3c6
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:C37H64O2Si2
Molecular Weight (Monoisotopic Mass):596.444 Da
Derivative Type:2 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C/C(=C\CC1=C(C)C(O[Si](C)(C)C)=C2C=CC=CC2=C1O[Si](C)(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file755 Bytes
Generated list of m/z values for the spectrum (TXT)Download file755 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 ]