Spectrum Details
MiMe ID:MMDBc0000040
Compound Name:Glycocholic acid
Derivative IUPAC Name:(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-N-{2-oxo-2-[(trimethylsilyl)oxy]ethyl}pentanimidic acid
Derivative SMILES:C[C@H](CCC(O)=NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
Derivative InChIKey:InChIKey=LBMYKNOJAKVCLX-JPIKTFBASA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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:C26H43NO6
Molecular Weight (Monoisotopic Mass):465.309 Da
Derivative Type:TMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(O)=NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file763 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available