Predicted GC-MS Spectrum
Spectrum Details
| Compound Name: | Gallocatechin 3-gallate |
|---|---|
| Spectrum Type: | Predicted GC-MS Spectrum |
| Splash Key: | splash10-004i-1490207000-3bb9d44478f3c302740f |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Chromatography Type: | GC |
| Instrument Type: | GC-MS |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1)
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
