Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0025797)
Spectrum Details
| MiMe ID: | MMDBc0025797 |
|---|---|
| Compound Name: | Terreustoxin K |
| Derivative IUPAC Name: | ethyl (1R,2S,4aS,4bS,8aS,10aS)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-9-[(trimethylsilyl)oxy]-1,2,3,4,4a,4b,5,6,7,8,8a,10a-dodecahydrophenanthrene-2-carboxylate |
| Derivative SMILES: | C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(O[Si](C)(C)C)=C(O)[C@]2(C)[C@@H](C(=O)OC(C)C(=O)OC)[C@]1(C)C(=O)OCC |
| Derivative InChIKey: | InChIKey=DFFSRLLSIRLJQH-BWDIBGJSSA-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: | C28H40O9 |
| Molecular Weight (Monoisotopic Mass): | 520.2672 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 | 784 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References