Spectrum Details
MiMe ID:MMDBc0030022
Compound name:4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene
Spectrum type:Predicted LC-MS/MS Spectrum - 10V, Negative
Splash Key:splash10-0kn9-0133090000-45cda9ad0c81d7f90fd3
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:10 eV
Instrument Type:QTOF (generic), spectrum predicted by CFM-ID
Mass Resolution:0.0001 Da
Molecular Formula:C30H29N3O7S
Molecular Weight (Monoisotopic Mass):575.1726 Da
Documentation
Document DescriptionDownload
List of m/z values for the spectrum (TXT)Download file743 Bytes
Generated list of m/z values for the spectrum (TXT-20190109-20465-1Y44Q2)Download file743 Bytes
mzML formatted file (MZML)Download file4.58 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.