Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CHEM033829)
Spectrum Details
| chemdb ID: | CHEM033829 |
|---|---|
| Compound Name: | (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-010c-9010033000-8a9a02c67f1326b2846a |
| 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: | C33H32O11Si |
| Molecular Weight (Monoisotopic Mass): | 632.171 Da |
| Molecular Weight (Avergae Mass): | 632.694 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC(O)=CC(O)=C1)C4O)
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 ]