Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive (T3D2532)
Spectrum Details
| T3DB ID: | T3D2532 |
|---|---|
| Compound Name: | Arenobufagin |
| Derivative IUPAC Name: | 5-{3a,10-dihydroxy-9a,11a-dimethyl-7,11-bis[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,11aH-cyclopenta[a]phenanthren-1-yl}-2H-pyran-2-one |
| Derivative SMILES: | CC12CCC(O[Si](C)(C)C)CC1CCC1C2C(O)=C(O[Si](C)(C)C)C2(C)C(C3=COC(=O)C=C3)CCC12O |
| Derivative InChIKey: | InChIKey=GXWDKHKGKHJZMD-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 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: | C24H32O6 |
| Molecular Weight (Monoisotopic Mass): | 416.2199 Da |
| Derivative Type: | TMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC12CCC(O[Si](C)(C)C)CC1CCC1C2C(O)=C(O[Si](C)(C)C)C2(C)C(C3=COC(=O)C=C3)CCC12O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 763 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available