Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (MMDBc0053089)
Spectrum Details
| MiMe ID: | MMDBc0053089 |
|---|---|
| Compound Name: | Dihydrophaseic acid |
| Derivative IUPAC Name: | trimethylsilyl (2Z,4E)-5-{1,5-dimethyl-3,8-bis[(trimethylsilyl)oxy]-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate |
| Derivative SMILES: | CC(=C/C(=O)O[Si](C)(C)C)/C=C/C1(O[Si](C)(C)C)C2(C)COC1(C)CC(O[Si](C)(C)C)C2 |
| Derivative InChIKey: | InChIKey=KJSJLZYVSSCIFU-MYCMRBOKNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-00o0-5302900000-06eb8ff722caa23827b4 |
| 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: | C24H46O5Si3 |
| Molecular Weight (Monoisotopic Mass): | 498.265 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(=C/C(=O)O[Si](C)(C)C)/C=C/C1(O[Si](C)(C)C)C2(C)COC1(C)CC(O[Si](C)(C)C)C2)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 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 ]