Predicted GC-MS Spectrum - GC-MS (TBDMS_1_12) - 70eV, Positive (FDB012753)
Spectrum Details
| FooDB ID: | FDB012753 |
|---|---|
| Compound Name: | Pedunculagin |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)OC4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_12) - 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: | C34H24O22 |
| Molecular Weight (Monoisotopic Mass): | 784.0759 Da |
| Derivative Type: | TBDMS_1_12 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)OC4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C2=C1O)
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 | 4.67 KB |
References
Not Available