Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (FDB000497)
Spectrum Details
| FooDB ID: | FDB000497 |
|---|---|
| Compound Name: | Betanin |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1 |
| 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: | C24H26N2O13 |
| Molecular Weight (Monoisotopic Mass): | 550.1435 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])CC(C(=O)O)N1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available