Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0009372)
Spectrum Details
| MiMe ID: | MMDBc0009372 |
|---|---|
| Compound Name: | Terretonin B |
| Derivative IUPAC Name: | methyl (2R,4aR,4bS,6aS,10aR,10bS,12aR)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,6,8-pentaoxo-6a,10b-bis[(trimethylsilyl)oxy]-hexadecahydro-1H-phenanthro[1,2-c]pyran-2-carboxylate |
| Derivative SMILES: | C=C1C[C@@]2(O[Si](C)(C)C)[C@@](C)(C(=O)C(=O)[C@@]3(O[Si](C)(C)C)C(C)(C)C(=O)CC[C@@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C |
| Derivative InChIKey: | InChIKey=GVQQUCFJYIRETN-MKSPPBKGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C26H32O10 |
| Molecular Weight (Monoisotopic Mass): | 504.1995 Da |
| Derivative Type: | TMS_2_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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References