Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (PHUB002696)
Spectrum Details
| PHUB ID: | PHUB002696 |
|---|---|
| Compound Name: | Peonidin 3-sophoroside 5-glucoside |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C34H43O21 |
| Molecular Weight (Monoisotopic Mass): | 787.2291 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C)
Documentation
Not Available
References
Not Available