Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0018792)
Spectrum Details
| MiMe ID: | MMDBc0018792 |
|---|---|
| Compound Name: | Aculene B |
| Derivative IUPAC Name: | (3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-1-(trimethylsilyl)pyrrolidine-2-carboxylate |
| Derivative SMILES: | CCC1=CC(=O)[C@@]2(C)[C@@H](OC(=O)[C@@H]3CCCN3[Si](C)(C)C)CC(C)=CC[C@H]12 |
| Derivative InChIKey: | InChIKey=JETONTMKNNBVCE-RQIDZSJNSA-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: | C19H27NO3 |
| Molecular Weight (Monoisotopic Mass): | 317.1991 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 | 784 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References