Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive (CDB005193)
Spectrum Details
| CDB ID: | CDB005193 |
|---|---|
| Compound Name: | Quercetin 3'-sulfate |
| Derivative IUPAC Name: | (5-{4-oxo-3,5,7-tris[(trimethylsilyl)oxy]-4H-chromen-2-yl}-2-[(trimethylsilyl)oxy]phenyl)oxidanesulfonic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1 |
| Derivative InChIKey: | InChIKey=OOJBQNAEBMVQPQ-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive |
| Splash Key: | splash10-0a4j-2064095000-71dfd01a4a9d14a0e4a1 |
| 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: | C27H42O10SSi4 |
| Molecular Weight (Monoisotopic Mass): | 670.158 Da |
| Derivative Type: | 4 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 749 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 ]