Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive (MMDBc0000585)
Spectrum Details
MiMe ID: | MMDBc0000585 |
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Compound Name: | Astaxanthin |
Derivative IUPAC Name: | 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{4-hydroxy-2,6,6-trimethyl-3-[(trimethylsilyl)oxy]cyclohexa-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-trimethyl-2-[(trimethylsilyl)oxy]cyclohexa-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(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C |
Derivative InChIKey: | InChIKey=FJADYZSXDSKSCX-BTDWFYNMSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_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 |
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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: | TMS_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(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available