Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (T3D4018)
Spectrum Details
| T3DB ID: | T3D4018 |
|---|---|
| Compound Name: | Ouabain |
| Derivative IUPAC Name: | 4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,9,10-trihydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5a-[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one |
| Derivative SMILES: | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=GNARPFSLZGYXCS-RAYRTTOISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-004u-2506409000-f6e6b4b9ec8f6ae25647 |
| 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: | C32H52O12Si |
| Molecular Weight (Monoisotopic Mass): | 656.323 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O[Si](C)(C)C)C2)[C@H](O)[C@H](O)[C@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]