Predicted GC-MS Spectrum - GC-MS (TMS_3_36) - 70eV, Positive (PHUB001663)
Spectrum Details
| PHUB ID: | PHUB001663 |
|---|---|
| Compound Name: | Petunidin 3-O-rutinoside |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_36) - 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: | C27H31O15 |
| Molecular Weight (Monoisotopic Mass): | 595.1657 Da |
| Derivative Type: | TMS_3_36 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O[Si](C)(C)C)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)
Documentation
Not Available
References
Not Available