Mass Formula Description
28.0312 28.0312 31.972 60.0032 106.977 1 4 2 5 3 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 28.0312 31.972 60.0032 106.977 1 5 2 4 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 31.972 60.0032 106.977 5 1 3 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 28.0312 28.0312 31.972 0 106.977 5 4 2 3 1 4 -42.0470 -C3H6 Depropylation
0.0000 28.0312 0 31.972 0 106.977 -42.0106 -C2H2O Deacetylation
0.0000 0 0 31.972 0 106.977 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 28.0312 0 31.972 0 0 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
47 60.0033 60.0032 -15.9949 -O Reduction
100 138.9492 138.9490 -14.0157 -CH2 Demethylation
23 166.9805 166.9802 -2.0157 -H2 Dehydrogenation
3 195.0119 195.0114 -1.0316 CH4N -> CHO Oxidative Deamination
12 198.9526 198.9522 2.0157 +H2 Hydrogenation
17 226.9839 226.9834 4.0313 +2H2 2x Hydrogenation
0 255.0152 255.0146 C2H4 C2H4 S C2H4S CH2NO3P C7H14NO3S2P 0.16 50 13.9793 CH2OH -> COOH Oxidation of alcohols
14.0157 +CH2 Methylation
15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  28.0312 31.9720 106.9770 28.0312 60.0032 255 31.9898 +O2 2x Oxidation
  0.0000 31.9720 106.9770 28.0312 60.0032 227 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 31.9720 106.9770 0.0000 60.0032 199 42.0470 +C3H6 addition of a propyl group
  28.0312 31.9720 106.9770 28.0312 0.0000 195 43.9495 Cl -> Br Chlorine to Bromine substitution
99   28.0312 31.9720 106.9770 0.0000 0.0000 167 57.0215 C2H3NO Glycine conjugate formation
  0.0000 31.9720 106.9770 0.0000 0.0000 139 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  28.0312 31.9720 0.0000 0.0000 0.0000 60 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 5             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 5             0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  10  10  1 176.0321 +C6H8O6 Glucuronidation
100  10  10  1 0.16 50 C2H4 S CH2NO3P C2H4 C2H4S C7H14NO3S2P 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition