Spectrum Details
T3DB ID:T3D2532
Compound Name:Arenobufagin
Derivative IUPAC Name:5-{11-[(tert-butyldimethylsilyl)oxy]-3a,7,10-trihydroxy-9a,11a-dimethyl-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)CC1CCC1C2C(O)=C(O[Si](C)(C)C(C)(C)C)C2(C)C(C3=COC(=O)C=C3)CCC12O
Derivative InChIKey:InChIKey=ZXCBINXDOHJQIE-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_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:C24H32O6
Molecular Weight (Monoisotopic Mass):416.2199 Da
Derivative Type:TBDMS_1_4
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC12CCC(O)CC1CCC1C2C(O)=C(O[Si](C)(C)C(C)(C)C)C2(C)C(C3=COC(=O)C=C3)CCC12O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file759 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available