Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0028550)
Spectrum Details
| MiMe ID: | MMDBc0028550 |
|---|---|
| Compound Name: | Oscillatoxin I |
| Derivative IUPAC Name: | (2R,3R)-2-methyl-5-oxooxolan-3-yl 2-[(1E,3S,4R,5S,8S)-8-(2-bromo-5-hydroxyphenyl)-4-hydroxy-8-methoxy-3,5-dimethyloct-1-en-1-yl]-3,3,5-trimethyl-6-[(trimethylsilyl)oxy]cyclohexa-1,5-diene-1-carboxylate |
| Derivative SMILES: | CO[C@@H](CC[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1=C(C(=O)O[C@@H]2CC(=O)O[C@@H]2C)C(O[Si](C)(C)C)=C(C)CC1(C)C)C1=CC(O)=CC=C1Br |
| Derivative InChIKey: | InChIKey=STYHTKSWEZTLLO-BFHZKMOOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C32H43BrO8 |
| Molecular Weight (Monoisotopic Mass): | 634.2141 Da |
| Derivative Type: | TMS_1_3 |
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