Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0007795)
Spectrum Details
| MiMe ID: | MMDBc0007795 |
|---|---|
| Compound Name: | Botcinin A |
| Derivative IUPAC Name: | (2S,3R,4R,4aS,7R,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-octahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-[(trimethylsilyl)oxy]oct-2-enoate |
| Derivative SMILES: | CCCC[C@@H](/C=C/C(=O)O[C@H]1[C@H](C)O[C@]2(C)[C@@H](OC(C)=O)[C@@H](C)C(=O)O[C@H]2[C@@H]1C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=CVZSUNGVPZALAE-NORRBNSQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C22H34O8 |
| Molecular Weight (Monoisotopic Mass): | 426.2254 Da |
| Derivative Type: | TMS_1_1 |
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 | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References