Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0006795)
Spectrum Details
| MiMe ID: | MMDBc0006795 |
|---|---|
| Compound Name: | Pseudomonic acid A |
| Derivative IUPAC Name: | trimethylsilyl 9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2R,3S)-3-[(trimethylsilyl)oxy]butan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoate |
| Derivative SMILES: | C/C(=C\C(=O)OCCCCCCCCC(=O)O[Si](C)(C)C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O[Si](C)(C)C)[C@@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=SKFJWSMVLXJMET-SCVIRLLNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-00di-4966726000-06f4a51b9c0619130ac4 |
| 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: | C32H60O9Si2 |
| Molecular Weight (Monoisotopic Mass): | 644.378 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C/C(=C\C(=O)OCCCCCCCCC(=O)O[Si](C)(C)C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 756 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 ]