Predicted GC-MS Spectrum - GC-MS (TMS_3_50) - 70eV, Positive (CDB005211)
Spectrum Details
| CDB ID: | CDB005211 |
|---|---|
| Compound Name: | Cyanidin 3-glucoside |
| Derivative IUPAC Name: | 5,7-dihydroxy-2-{4-hydroxy-3-[(trimethylsilyl)oxy]phenyl}-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[(trimethylsilyl)oxy]oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O |
| Derivative InChIKey: | InChIKey=CQKQLORXPNGFIA-RQOXBRESSA-O |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_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: | C21H21O11 |
| Molecular Weight (Monoisotopic Mass): | 449.1084 Da |
| Derivative Type: | TMS_3_50 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available