Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive (T3D2535)
Spectrum Details
| T3DB ID: | T3D2535 |
|---|---|
| Compound Name: | Cinobufagin |
| Derivative IUPAC Name: | 14-[(tert-butyldimethylsilyl)oxy]-7,11-dimethyl-6-(2-oxo-2H-pyran-4-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-5-yl acetate |
| Derivative SMILES: | CC(=O)OC1C(C2=CC(=O)OC=C2)C2(C)CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C23OC13 |
| Derivative InChIKey: | InChIKey=ZGXASVCUHHIFDH-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_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: | C26H34O6 |
| Molecular Weight (Monoisotopic Mass): | 442.2355 Da |
| Derivative Type: | TBDMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)OC1C(C2=CC(=O)OC=C2)C2(C)CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C23OC13)
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 | 4.68 KB |
References
Not Available