Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0000585)
Spectrum Details
| MiMe ID: | MMDBc0000585 |
|---|---|
| Compound Name: | Astaxanthin |
| Derivative IUPAC Name: | (6S)-3-[(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]-2,4,4-trimethyl-6-[(trimethylsilyl)oxy]cyclohex-2-en-1-one |
| 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)C[C@H](O[Si](C)(C)C)C1=O |
| Derivative InChIKey: | InChIKey=PRGBUESNTVKINB-KTXRURKJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | TMS_2_3 |
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)C[C@H](O[Si](C)(C)C)C1=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 761 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available