Hmdb loader
Spectrum Details
HMDB ID:HMDB0000545
Compound Name:Chenodeoxycholic acid disulfate
Derivative IUPAC Name:Not Available
Derivative SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Chenodeoxycholic acid disulfate GC-MS (TBDMS_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:C24H40O10S2
Molecular Weight (Monoisotopic Mass):552.2063 Da
Derivative Type:TBDMS_1_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
Not Available