Predicted GC-MS Spectrum - 4-O-Caffeoyl-3-O-feruloylquinic acid GC-MS (TMS_1_4) - 70eV, Positive (HMDB0033008)
Spectrum Details
| HMDB ID: | HMDB0033008 |
|---|---|
| Compound Name: | 4-O-Caffeoyl-3-O-feruloylquinic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 4-O-Caffeoyl-3-O-feruloylquinic acid GC-MS (TMS_1_4) - 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: | C26H26O12 |
| Molecular Weight (Monoisotopic Mass): | 530.1424 Da |
| Derivative Type: | TMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC(/C=C\C(=O)OC2CC(O)(C(=O)O)CC(O)C2OC(=O)/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=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