Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (FDB000013)
Spectrum Details
| FooDB ID: | FDB000013 |
|---|---|
| Compound Name: | Cyanidin 3-(6''-succinyl-glucoside) |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C25H25O14 |
| Molecular Weight (Monoisotopic Mass): | 549.1244 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(O)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available