Predicted GC-MS Spectrum - GC-MS (TMS_3_23) - 70eV, Positive (PHUB001605)
Spectrum Details
| PHUB ID: | PHUB001605 |
|---|---|
| Compound Name: | Cyanidin 3-O-(6''-succinyl-glucoside) |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[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_3_23) - 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): | 549.1239 Da |
| Derivative Type: | TMS_3_23 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[C@@H]3O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1)
Documentation
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References
Not Available