Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0025577)
Spectrum Details
| MiMe ID: | MMDBc0025577 |
|---|---|
| Compound Name: | Oscillatoxin E |
| Derivative IUPAC Name: | (2R,3R)-2-methyl-5-oxooxolan-3-yl 2-[(2R,3R,4R,6R)-2-[(2S,5S)-5-{2-bromo-5-[(trimethylsilyl)oxy]phenyl}-5-methoxypentan-2-yl]-4-methoxy-3,6,8,8-tetramethyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-ylidene]acetate |
| Derivative SMILES: | CO[C@@H](CC[C@H](C)[C@H]1OC2=C(C(=CC(=O)O[C@@H]3CC(=O)O[C@@H]3C)[C@H](C)CC2(C)C)[C@H](OC)[C@@H]1C)C1=CC(O[Si](C)(C)C)=CC=C1Br |
| Derivative InChIKey: | InChIKey=PTTPIJWBKSHJOL-CQAJOBCPSA-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: | C33H45BrO8 |
| Molecular Weight (Monoisotopic Mass): | 648.2298 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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References