Spectrum Details
CDB ID:CDB005176
Compound Name:Violaxanthin
Derivative IUPAC Name:(1R,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,6R)-2,2,6-trimethyl-4-[(trimethylsilyl)oxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-ol
Derivative SMILES:CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CC(O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)CC(O[Si](C)(C)C)CC2(C)C
Derivative InChIKey:InChIKey=AKJRVDAKGIEJKQ-VDTARTJWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0a4i-9200018000-5d1afcc320f515006e8e
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:C43H64O4Si
Molecular Weight (Monoisotopic Mass):672.457 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CC(O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)CC(O[Si](C)(C)C)CC2(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file764 Bytes
Generated list of m/z values for the spectrum (TXT)Download file764 Bytes
mzML formatted file (MZML)Download file4.68 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 ]