Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0008296)
Spectrum Details
| MiMe ID: | MMDBc0008296 |
|---|---|
| Compound Name: | 3-o-acetylbotcineric acid |
| Derivative IUPAC Name: | (2S,3R,4S,5S,6S)-6-[(1S,2R)-1-(acetyloxy)-2-methyl-3-oxo-3-[(trimethylsilyl)oxy]propyl]-5-hydroxy-2,4,6-trimethyloxan-3-yl (4S)-4-hydroxydec-2-enoate |
| Derivative SMILES: | CCCCCC[C@H](O)C=CC(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](OC(C)=O)[C@@H](C)C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1C |
| Derivative InChIKey: | InChIKey=AXFIXNPBMGBOCN-MFURSQIFSA-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: | C24H40O9 |
| Molecular Weight (Monoisotopic Mass): | 472.2672 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 | 4.63 KB |
References