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Spectrum Details
HMDB ID:HMDB0000371
Compound Name:1,3,12-Trihydroxycholan-24-oic acid
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)[C@]4(C)[C@H]3CC(O[Si](C)(C)C)[C@@]21C
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - 1,3,12-Trihydroxycholan-24-oic acid GC-MS (TMS_3_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:C24H40O5
Molecular Weight (Monoisotopic Mass):408.2876 Da
Derivative Type:TMS_3_4
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)[C@]4(C)[C@H]3CC(O[Si](C)(C)C)[C@@]21C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file761 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available