Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive (MMDBc0006817)
Spectrum Details
| MiMe ID: | MMDBc0006817 |
|---|---|
| Compound Name: | Botcinolide |
| Derivative IUPAC Name: | (2S,3R,4R,5S,6R,7S,8R)-6-hydroxy-2,4,6,8-tetramethyl-9-oxo-5,7-bis[(trimethylsilyl)oxy]oxonan-3-yl (2E)-4-hydroxyoct-2-enoate |
| Derivative SMILES: | CCCCC(O)/C=C/C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](C)[C@H](O[Si](C)(C)C)[C@](C)(O)[C@@H](O[Si](C)(C)C)[C@@H]1C |
| Derivative InChIKey: | InChIKey=SHFPLOJFKODIKD-JFDYWFHXSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 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: | C20H34O8 |
| Molecular Weight (Monoisotopic Mass): | 402.2254 Da |
| Derivative Type: | TMS_2_5 |
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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References