Spectrum Details
MiMe ID:MMDBc0000797
Compound Name:Ursodeoxycholate sulfate
Derivative IUPAC Name:4-[4-hydroxy-9a,11a-dimethyl-7-({[(trimethylsilyl)oxy]sulfonyl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Derivative SMILES:CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC4(C)C3CCC12C
Derivative InChIKey:InChIKey=DVDJBEVLHNQEIJ-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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:C24H40O7S
Molecular Weight (Monoisotopic Mass):472.2495 Da
Derivative Type:TMS_1_3
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document DescriptionDownloadFile Size
Generated list of m/z values for the spectrum (TSV)Download file779 Bytes
mzML formatted file (MZML)Download file4.63 KB
References