Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB005176)
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 Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 764 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 764 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
- 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 ]