Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0049802)
Spectrum Details
| MiMe ID: | MMDBc0049802 |
|---|---|
| Compound Name: | 9(S)-HPODE |
| Derivative IUPAC Name: | trimethylsilyl (9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate |
| Derivative SMILES: | CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O[Si](C)(C)C)OO |
| Derivative InChIKey: | InChIKey=MIKWNFDBVUWFHW-JZLLMDJCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-01di-9533000000-12686f18ef669f139867 |
| 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: | C21H40O4Si |
| Molecular Weight (Monoisotopic Mass): | 384.27 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O[Si](C)(C)C)OO)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 751 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 ]