Mass Formula Description
26.0158 28.0174 40.0313 77.039 116.05 1 5 3 4 2 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 77.039 116.05 1 5 4 3 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 3 5 1 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
8 114.0469 0.0000 0 0 0 0 0 5 4 3 1 2 4 -42.0470 -C3H6 Depropylation
9 116.0500 116.0500 0 0 40.0313 0 116.05 -42.0106 -C2H2O Deacetylation
8 116.0625 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
9 141.0580 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 142.0658 142.0658 26.0158 0 0 0 116.05 -17.9661 Cl -> OH substitution of OH for Cl
18 143.0734 0.0000 0 0 0 0 0 -15.9949 -O Reduction
11 155.0735 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
9 156.0813 156.0813 0 0 0 0 116.05 -2.0157 -H2 Dehydrogenation
8 166.0657 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
19 179.0734 0.0000 2.0157 +H2 Hydrogenation
11 193.0891 193.0890 4.0313 +2H2 2x Hydrogenation
0 287.1521 287.1535 C2H2 CH2N C3H4 C6H5 C5H8O3 C17H21NO3 0.87 59 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
  26.0158 116.0500 40.0313 77.0390 28.0174 287 31.9898 +O2 2x Oxidation
  0.0000 116.0500 0.0000 77.0390 0.0000 193 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
41   0.0000 116.0500 40.0313 0.0000 0.0000 156 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 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  26.0158 116.0500 0.0000 0.0000 0.0000 142 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 6   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 116.0500 0.0000 0.0000 0.0000 116 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 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  19  2  0 176.0321 +C6H8O6 Glucuronidation
100  19  2  0 0.87 59 C2H2 C5H8O3 C3H4 C6H5 CH2N C17H21NO3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition