Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_1_2) - 70eV, Positive (HMDB0029625)
Spectrum Details
| HMDB ID: | HMDB0029625 |
|---|---|
| Compound Name: | 3-O-Protocatechuoylceanothic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3-O-Protocatechuoylceanothic acid GC-MS (TMS_1_2) - 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: | C37H50O8 |
| Molecular Weight (Monoisotopic Mass): | 622.3506 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C12)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available