Predicted GC-MS Spectrum - GC-MS (TMS_5_43) - 70eV, Positive (MMDBc0033690)
Spectrum Details
| MiMe ID: | MMDBc0033690 |
|---|---|
| Compound Name: | Myricetin 3-O-glucuronide |
| Derivative IUPAC Name: | trimethylsilyl (2S,3R,4R,5R,6S)-6-[(5,7-dihydroxy-2-{4-hydroxy-3,5-bis[(trimethylsilyl)oxy]phenyl}-4-oxo-4H-chromen-3-yl)oxy]-5-hydroxy-3,4-bis[(trimethylsilyl)oxy]oxane-2-carboxylate |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=MFUWMDYAFMPQCR-VEMJKWAVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_43) - 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: | C21H18O14 |
| Molecular Weight (Monoisotopic Mass): | 494.0697 Da |
| Derivative Type: | TMS_5_43 |
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 | 767 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References