Predicted GC-MS Spectrum - GC-MS (TBDMS_3_44) - 70eV, Positive (PHUB001141)
Spectrum Details
| PHUB ID: | PHUB001141 |
|---|---|
| Compound Name: | Quercetin 3'-O-glucuronide |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_3_44) - 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: | C21H18O13 |
| Molecular Weight (Monoisotopic Mass): | 478.0747 Da |
| Derivative Type: | TBDMS_3_44 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O)
Documentation
Not Available
References
Not Available