Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0014237)
Spectrum Details
| MiMe ID: | MMDBc0014237 |
|---|---|
| Compound Name: | methyl botryolate |
| Derivative IUPAC Name: | methyl (3R,3aS,4S,5R,7S,7aR)-7-(acetyloxy)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-3a-[(trimethylsilyl)oxy]-octahydro-1H-indene-4-carboxylate |
| Derivative SMILES: | COC(=O)[C@H]1[C@H](C)C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@](C)(CO)[C@@]12O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=CLSDETYAHOAGMQ-NFEJUELJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive |
| Splash Key: | Not Available |
| 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: | C18H30O6 |
| Molecular Weight (Monoisotopic Mass): | 342.2042 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 778 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References