Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0003143)
Spectrum Details
| MiMe ID: | MMDBc0003143 |
|---|---|
| Compound Name: | Ganoderiol G |
| Derivative IUPAC Name: | 1-{7-hydroxy-6-methyl-5,6-bis[(trimethylsilyl)oxy]heptan-2-yl}-4-methoxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one |
| Derivative SMILES: | COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1(C)CC2 |
| Derivative InChIKey: | InChIKey=HZBHVXGFZHUBOX-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-00lr-1102029000-561608b1ed82ffb03932 |
| 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: | C37H68O5Si2 |
| Molecular Weight (Monoisotopic Mass): | 648.461 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1(C)CC2)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 757 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 ]