Predicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_2) - 70eV, Positive (HMDB0040650)
Spectrum Details
| HMDB ID: | HMDB0040650 |
|---|---|
| Compound Name: | 3-trans-Caffeoyltormentic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3-trans-Caffeoyltormentic acid GC-MS (TMS_2_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: | C39H54O8 |
| Molecular Weight (Monoisotopic Mass): | 650.3819 Da |
| Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C6=CC=C(O[Si](C)(C)C)C(O)=C6)C(C)(C)C5CCC43C)C2C1(C)O)
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