Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive (PHUB002471)
Spectrum Details
| PHUB ID: | PHUB002471 |
|---|---|
| Compound Name: | 4-Caffeoylquinic-1,5-lactone |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H]3C[C@@](O[Si](C)(C)C)(C[C@H]2O[Si](C)(C)C)C(=O)O3)C=C1O[Si](C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive |
| Splash Key: | splash10-066r-2122092000-ff2f6c2d4c2b518d7be4 |
| 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: | C28H48O8Si4 |
| Molecular Weight (Monoisotopic Mass): | 624.243 Da |
| Derivative Type: | 4 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@H]2[C@H]3C[C@@](O[Si](C)(C)C)(C[C@H]2O[Si](C)(C)C)C(=O)O3)C=C1O[Si](C)(C)C)
Documentation
Not Available
References
Not Available