Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_1) - 70eV, Positive (HMDB0029903)
Spectrum Details
| HMDB ID: | HMDB0029903 |
|---|---|
| Compound Name: | 3,5-Dicaffeoyl-4-succinoylquinic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3,5-Dicaffeoyl-4-succinoylquinic acid GC-MS (TMS_2_1) - 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: | C29H28O15 |
| Molecular Weight (Monoisotopic Mass): | 616.1428 Da |
| Derivative Type: | TMS_2_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CCC(=O)OC1C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)CC(O)(C(=O)O)CC1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available