Mass Formula Description
42.047 43.9898 58.0656 64.9696 76.0312 1 4 2 3 5 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 42.047 0 58.0656 64.9696 76.0312 1 5 2 3 4 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 58.0656 64.9696 76.0312 1 5 3 2 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 42.047 0 58.0656 64.9696 0 1 5 4 2 3 3 -42.0470 -C3H6 Depropylation
73 64.9697 64.9696 0 0 0 0 0 2 1 3 4 5 2 -42.0106 -C2H2O Deacetylation
31 65.9776 0.0000 0 0 0 0 0 3 5 1 2 4 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 80.9647 0.0000 0 0 0 64.9696 76.0312 5 1 3 2 4 3 -28.0313 -C2H4 loss of ethylene
1 96.0212 0.0000 0 0 0 0 0 5 4 3 2 1 4 -17.9661 Cl -> OH substitution of OH for Cl
16 141.0011 141.0008 0 0 0 0 0 -15.9949 -O Reduction
98 142.0089 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
3 156.9960 0.0000 0 0 0 64.9696 0 -2.0157 -H2 Dehydrogenation
56 165.0824 165.0822 -1.0316 CH4N -> CHO Oxidative Deamination
100 199.0667 199.0664 2.0157 +H2 Hydrogenation
50 241.1137 241.1134 4.0313 +2H2 2x Hydrogenation
0 285.1035 285.1032 C3H6 CO2 C3H8N HO2S C6H4 C13H19NO4S 0.08 586 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
  42.0470 58.0656 64.9696 43.9898 76.0312 285 31.9898 +O2 2x Oxidation
  42.0470 58.0656 64.9696 0.0000 76.0312 241 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 58.0656 64.9696 0.0000 76.0312 199 42.0470 +C3H6 addition of a propyl group
  42.0470 58.0656 64.9696 0.0000 0.0000 165 43.9495 Cl -> Br Chlorine to Bromine substitution
68   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 64.9696 0.0000 76.0312 141 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 64.9696 0.0000 0.0000 65 107.0041 +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  16  7  1 176.0321 +C6H8O6 Glucuronidation
100  15  6  1 0.08 586 C3H6 C3H8N HO2S CO2 C6H4 C13H19NO4S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition