Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (CDB005333)
Spectrum Details
| CDB ID: | CDB005333 |
|---|---|
| Compound Name: | Obtusifoliol |
| Derivative IUPAC Name: | {[6,6,9a,11a-tetramethyl-1-(6-methylhept-5-en-2-yl)-3a-{[(trimethylsilyl)oxy]methyl}-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}trimethylsilane |
| Derivative SMILES: | CC(C)=CCCC(C)C1CCC2(CO[Si](C)(C)C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3 |
| Derivative InChIKey: | InChIKey=MELRFWZDTFYDGH-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-00di-3100290000-b6ca81fc81d7dac714fc |
| 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: | C36H66O2Si2 |
| Molecular Weight (Monoisotopic Mass): | 586.46 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)=CCCC(C)C1CCC2(CO[Si](C)(C)C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 759 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 ]