Predicted GC-MS Spectrum - GC-MS (TMS_4_65) - 70eV, Positive (MMDBc0033707)
Spectrum Details
| MiMe ID: | MMDBc0033707 |
|---|---|
| Compound Name: | Quercetin 3-O-glucoside |
| Derivative IUPAC Name: | 2-{3,4-bis[(trimethylsilyl)oxy]phenyl}-3-{[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]oxy}-5-hydroxy-7-[(trimethylsilyl)oxy]-4H-chromen-4-one |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1 |
| Derivative InChIKey: | InChIKey=CHNFCFNYGVMFPS-KPARFBJHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_65) - 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: | C21H20O12 |
| Molecular Weight (Monoisotopic Mass): | 464.0955 Da |
| Derivative Type: | TMS_4_65 |
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 | 766 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References