Spectrum Details
FooDB ID:FDB022998
Compound Name:N-[(3a,5b,7b)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-glycine
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive
Splash Key:splash10-0ly6-0385980000-5995781cc4339ad4d582 View in MoNA
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:C26H43NO8S
Molecular Weight (Monoisotopic Mass):529.2709 Da
Molecular Weight (Avergae Mass):529.687 Da
Notes
Predicted by CFMID-EI, energy0
Documentation
Document DescriptionDownload
List of m/z values for the spectrumDownload file
Generated list of m/z values for the spectrumDownload file
mzML formatted fileDownload file
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 ]