Predicted GC-MS Spectrum - GC-MS (TMS_5_50) - 70eV, Positive (MMDBc0033708)
Spectrum Details
| MiMe ID: | MMDBc0033708 |
|---|---|
| Compound Name: | Quercetin 3-O-glucuronide |
| Derivative IUPAC Name: | trimethylsilyl (2S,3S,4S,5R)-6-{[2-(3,4-dihydroxyphenyl)-4-oxo-5,7-bis[(trimethylsilyl)oxy]-4H-chromen-3-yl]oxy}-4-hydroxy-3,5-bis[(trimethylsilyl)oxy]oxane-2-carboxylate |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@H]1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=QHAPDNQERATGKQ-TYTVRXPHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_50) - 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: | TMS_5_50 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References