Hmdb loader
Spectrum Details
HMDB ID:HMDB0000545
Compound Name:Chenodeoxycholic acid disulfate
Derivative IUPAC Name:Not Available
Derivative SMILES:Not Available
Derivative InChIKey:Not Available
Spectrum Type:Predicted GC-MS Spectrum - Chenodeoxycholic acid disulfate GC-MS (Non-derivatized) - 70eV, Positive
Splash Key:splash10-00bi-0221950000-b776069550156d145f52
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
Notes
Predicted by CFMID-EI, energy0
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
Generated list of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.66 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]