Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_11) - 70eV, Positive (HMDB0033679)
Spectrum Details
| HMDB ID: | HMDB0033679 |
|---|---|
| Compound Name: | Pelargonidin 3-sophoroside |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Pelargonidin 3-sophoroside GC-MS (TMS_2_11) - 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: | C28H33O14 |
| Molecular Weight (Monoisotopic Mass): | 593.187 Da |
| Derivative Type: | TMS_2_11 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(O[Si](C)(C)C)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available