Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive (CHEM033255)
Spectrum Details
| chemdb ID: | CHEM033255 |
|---|---|
| Compound Name: | 3-O-Caffeoyl-1-O-methylquinic acid |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive |
| Splash Key: | splash10-052f-4235029000-ce778b9dea2f92469ca8 |
| 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: | C29H52O9Si4 |
| Molecular Weight (Monoisotopic Mass): | 656.269 Da |
| Molecular Weight (Avergae Mass): | 657.07 Da |
| Derivative Type: | 4 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1(C(=O)O[Si](C)(C)C)CC(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1)
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 ]