Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive (CDB004948)
Spectrum Details
| CDB ID: | CDB004948 |
|---|---|
| Compound Name: | Chlorogenic acid |
| Derivative IUPAC Name: | trimethylsilyl (1R,3R,4S,5R)-4-hydroxy-3-{[(2E)-3-{3-hydroxy-4-[(trimethylsilyl)oxy]phenyl}prop-2-enoyl]oxy}-1,5-bis[(trimethylsilyl)oxy]cyclohexane-1-carboxylate |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](O[Si](C)(C)C)C1 |
| Derivative InChIKey: | InChIKey=PIKGNTGXCDLAEW-QOEKLJGJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive |
| Splash Key: | splash10-004i-3322039000-dccdea510eeadb723d61 |
| 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: | C28H50O9Si4 |
| Molecular Weight (Monoisotopic Mass): | 642.253 Da |
| Derivative Type: | 4 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@H](O[Si](C)(C)C)C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 754 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 ]