Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0017291)
Spectrum Details
| MiMe ID: | MMDBc0017291 |
|---|---|
| Compound Name: | Coprinacin B |
| Derivative IUPAC Name: | (2S,3S)-2-[(1R,2S,3aR,4R,5aR,7S,9aS,10S,11aS)-4,7,10-tris(acetyloxy)-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-2-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate |
| Derivative SMILES: | CC(=O)O[C@H]1C[C@]2(CO)[C@@H]([C@H](C)[C@H](CC=C(C)C)OC(C)=O)[C@@H](O[Si](C)(C)C)C[C@@]2(C)C2=C1[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]2OC(C)=O |
| Derivative InChIKey: | InChIKey=BEXHJWNRPVKVJY-SMQGTZOZSA-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: | C38H58O10 |
| Molecular Weight (Monoisotopic Mass): | 674.403 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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References