Mass Formula Description
18.0106 121.064 125.0299 1 3 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 2 1 3 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 18.0106 0 125.0299 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 125.0299 -42.0470 -C3H6 Depropylation
0.0000 0 121.064 0 -42.0106 -C2H2O Deacetylation
0.0000 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
0.0000 -15.9949 -O Reduction
0.0000 -14.0157 -CH2 Demethylation
100 121.0640 121.0640 -2.0157 -H2 Dehydrogenation
2 125.0299 125.0299 -1.0316 CH4N -> CHO Oxidative Deamination
47 143.0405 143.0405 2.0157 +H2 Hydrogenation
8 155.0405 0.0000 4.0313 +2H2 2x Hydrogenation
0 264.1045 264.1045 H2O C6H7N3 C6H7NS C12H16N4OS H2O C6H7N3 C6H7NS 0.08 191 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
  18.0106 125.0299 121.0640     264 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   18.0106 125.0299 0.0000     143 42.0470 +C3H6 addition of a propyl group
  0.0000 125.0299 0.0000     125 43.9495 Cl -> Br Chlorine to Bromine substitution
93   0.0000 0.0000 121.0640     121 57.0215 C2H3NO Glycine conjugate formation
            0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
            0 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 3             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
            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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  5  1 176.0321 +C6H8O6 Glucuronidation
100  15  6  1 0.08 191 H2O C6H7NS C6H7N3 C12H16N4OS 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition