Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive (MMDBc0000585)
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 Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available