Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (CHEM041124)
Spectrum Details
| chemdb ID: | CHEM041124 |
|---|---|
| Compound Name: | 1beta,3alpha,7beta-Trihydroxy-5beta-cholanoic acid |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-00b9-2120398000-13a7de5dcf35c15ffd81 |
| 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: | C33H64O6Si3 |
| Molecular Weight (Monoisotopic Mass): | 640.401 Da |
| Molecular Weight (Avergae Mass): | 641.127 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@]12CCC3C(C1CCC2[C@@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC1C[C@H](O)C[C@@H](O)[C@@]13C)
Documentation
| Document Description | Download |
|---|---|
| List of m/z values for the spectrum | Download file |
| Generated list of m/z values for the spectrum | Download file |
| mzML formatted file | 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 ]