Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive (HMDB0033572)
Spectrum Details
| HMDB ID: | HMDB0033572 |
|---|---|
| Compound Name: | 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(=O)OC1CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CCC3C(CCC4(C)C(C(C)(O[Si](C)(C)C)C5CC(C)=C(C)C(=O)O5)CCC34O[Si](C)(C)C)C21C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside GC-MS (TMS_3_4) - 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: | C36H54O12 |
| Molecular Weight (Monoisotopic Mass): | 678.3615 Da |
| Derivative Type: | TMS_3_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)OC1CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CCC3C(CCC4(C)C(C(C)(O[Si](C)(C)C)C5CC(C)=C(C)C(=O)O5)CCC34O[Si](C)(C)C)C21C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available