Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0054456)
Spectrum Details
| MiMe ID: | MMDBc0054456 |
|---|---|
| Compound Name: | digoxigenin |
| Derivative IUPAC Name: | 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-3a,11-dihydroxy-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one |
| Derivative SMILES: | C[C@]12CC[C@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O |
| Derivative InChIKey: | InChIKey=BHSHYBDUDGMLMR-DCJZRGDVSA-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: | C23H34O5 |
| Molecular Weight (Monoisotopic Mass): | 390.2406 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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References