Predicted GC-MS Spectrum - 5-O-Digalloyl-3,4-di-O-galloylquinic acid GC-MS (TMS_1_9) - 70eV, Positive (HMDB0039345)
Spectrum Details
| HMDB ID: | HMDB0039345 |
|---|---|
| Compound Name: | 5-O-Digalloyl-3,4-di-O-galloylquinic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=C(O)C=C(C(=O)O[C@@H]3C[C@@](O)(C(=O)O)C[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)C=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 5-O-Digalloyl-3,4-di-O-galloylquinic acid GC-MS (TMS_1_9) - 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: | C35H28O22 |
| Molecular Weight (Monoisotopic Mass): | 800.1072 Da |
| Derivative Type: | TMS_1_9 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=C(O)C=C(C(=O)O[C@@H]3C[C@@](O)(C(=O)O)C[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)C=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available