Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0019575)
Spectrum Details
| MiMe ID: | MMDBc0019575 |
|---|---|
| Compound Name: | Botryaloic acid acetate |
| Derivative IUPAC Name: | trimethylsilyl (1S,3aR,4S,6R,7S,7aS)-4-(acetyloxy)-7-formyl-7a-hydroxy-1,3,3,6-tetramethyl-octahydro-1H-indene-1-carboxylate |
| Derivative SMILES: | CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=RWSRGSNJZDXRNV-JNJCUVBRSA-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: | C17H26O6 |
| Molecular Weight (Monoisotopic Mass): | 326.1729 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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References