Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0003475)
Spectrum Details
| MiMe ID: | MMDBc0003475 |
|---|---|
| Compound Name: | Aculin B |
| Derivative IUPAC Name: | (3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl 1-(2-{4,6-bis[(trimethylsilyl)oxy]-3,6-dihydro-2H-pyran-3-yl}acetyl)pyrrolidine-2-carboxylate |
| Derivative SMILES: | CCC1=CC(=O)[C@]2(C)C1CC=C(C)C[C@@H]2OC(=O)C1CCCN1C(=O)CC1COC(O[Si](C)(C)C)C=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=YQTBXZAAXFSNAU-PMNRYTAZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C26H35NO7 |
| Molecular Weight (Monoisotopic Mass): | 473.2414 Da |
| Derivative Type: | TMS_2_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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References