Predicted GC-MS Spectrum - Theacitrin A GC-MS (TMS_1_1) - 70eV, Positive (HMDB0031888)
Spectrum Details
| HMDB ID: | HMDB0031888 |
|---|---|
| Compound Name: | Theacitrin A |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C2(O)C(=O)C3=C(O)C(=O)C(O)=CC3(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C12 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Theacitrin A GC-MS (TMS_1_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: | C37H28O18 |
| Molecular Weight (Monoisotopic Mass): | 760.1276 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C2(O)C(=O)C3=C(O)C(=O)C(O)=CC3(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C12)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available