Spectrum Details
MiMe ID:MMDBc0000585
Compound Name:Astaxanthin
Derivative IUPAC Name:2-[(tert-butyldimethylsilyl)oxy]-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{3-[(tert-butyldimethylsilyl)oxy]-4-hydroxy-2,6,6-trimethylcyclohexa-1,3-dien-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohexa-1,3-dien-1-ol
Derivative SMILES:CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C
Derivative InChIKey:InChIKey=SVMVVJXNOPZXOV-OTVJGYDISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive
Splash Key:Not Available
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:C40H52O4
Molecular Weight (Monoisotopic Mass):596.3866 Da
Derivative Type:TBDMS_2_4
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available