Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0012015)
Spectrum Details
| MiMe ID: | MMDBc0012015 |
|---|---|
| Compound Name: | (+)-trametenolic acid B |
| Derivative IUPAC Name: | trimethylsilyl (2R)-2-[(1R,3aR,5aR,7S,9aS,11aR)-3a,6,6,9a,11a-pentamethyl-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoate |
| Derivative SMILES: | CC(C)=CCC[C@@H](C(=O)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3 |
| Derivative InChIKey: | InChIKey=MONPVEVZUZOZFA-HMBARKEXSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-000i-3001290000-59253c4cd87b3df00995 |
| 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: | C36H64O3Si2 |
| Molecular Weight (Monoisotopic Mass): | 600.439 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)=CCC[C@@H](C(=O)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 752 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 ]