Predicted GC-MS Spectrum - GC-MS (TMS_2_18) - 70eV, Positive (PHUB000274)
Spectrum Details
| PHUB ID: | PHUB000274 |
|---|---|
| Compound Name: | Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C([C@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC(O)=C(O)C(O)=C5)[C@@H]4O)=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O)=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_18) - 70eV, Positive |
| Splash Key: | Not Available |
| 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: | C37H30O17 |
| Molecular Weight (Monoisotopic Mass): | 746.1483 Da |
| Derivative Type: | TMS_2_18 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C([C@H]4C5=C(O)C=C(O)C=C5O[C@H](C5=CC(O)=C(O)C(O)=C5)[C@@H]4O)=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O)=C1O)
Documentation
Not Available
References
Not Available