Predicted GC-MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid GC-MS (TMS_1_7) - 70eV, Positive (HMDB0039344)
Spectrum Details
| HMDB ID: | HMDB0039344 |
|---|---|
| Compound Name: | 3-Digalloyl-4,5-di-O-galloylquinic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3-Digalloyl-4,5-di-O-galloylquinic acid GC-MS (TMS_1_7) - 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_7 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available