Spectrum Details
FooDB ID:FDB023035
Compound name:N-[(3a,5b,7a,12a)-3,12-Dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-glycine
Spectrum type:Predicted LC-MS/MS Spectrum - 20V, Negative
Splash Key:splash10-0002-3000930000-f62f0db1db3c100bce9d
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:Negative
Collision Energy:20 eV
Instrument Type:QTOF (generic), spectrum predicted by CFM-ID
Mass Resolution:0.0001 Da
Molecular Formula:C26H43NO9S
Molecular Weight (Monoisotopic Mass):545.2659 Da
Documentation
Document DescriptionDownload
List of m/z values for the spectrum (TXT)Download file526 Bytes
Generated list of m/z values for the spectrum (TXT-20190109-20465-Q1GXXF)Download file526 Bytes
mzML formatted file (MZML)Download file4.39 KB
References
  1. Allen F, Greiner R, Wishart D: Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification. Metabolomics. 2015 11(1):98–110. doi: 10.1007/s11306-014-0676-4.