Predicted GC-MS Spectrum
Spectrum Details
| Compound Name: | Tauroursodeoxycholic acid |
|---|---|
| Spectrum Type: | Predicted GC-MS Spectrum |
| Splash Key: | splash10-004i-4214259000-4a72734ef61b01c2f556 |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Chromatography Type: | GC |
| Instrument Type: | GC-MS |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)CC4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)
Documentation
| Document Description | Download |
|---|---|
| List of m/z values for the spectrum (TXT) | Download file |
| Generated list of m/z values for the spectrum (TXT) | Download file |
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]
Structure
