Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (MMDBc0010033)
Spectrum Details
| MiMe ID: | MMDBc0010033 |
|---|---|
| Compound Name: | Armillyl everninate |
| Derivative IUPAC Name: | 6,6,7b-trimethyl-4-[(trimethylsilyl)oxy]-3-{[(trimethylsilyl)oxy]methyl}-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 4-methoxy-2-methyl-6-[(trimethylsilyl)oxy]benzoate |
| Derivative SMILES: | COC1=CC(C)=C(C(=O)OC2CC3(C)C2=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2CC(C)(C)CC23)C(O[Si](C)(C)C)=C1 |
| Derivative InChIKey: | InChIKey=UNSIZBOKOTYFDO-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-014r-8127039000-27732e3a3fb1c63ca89d |
| 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: | C33H56O6Si3 |
| Molecular Weight (Monoisotopic Mass): | 632.338 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC(C)=C(C(=O)OC2CC3(C)C2=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2CC(C)(C)CC23)C(O[Si](C)(C)C)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 754 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 ]