Mass Formula Description
18.0105 24.9952 25.9792 28.0313 40.0312 1 2 5 3 4 8 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 24.9952 25.9792 28.0313 40.0312 1 4 5 2 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 5 2 4 3 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 25.9792 28.0313 40.0312 1 5 4 3 2 3 -42.0470 -C3H6 Depropylation
0.0000 0 24.9952 0 28.0313 40.0312 5 1 3 4 2 3 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 0 5 1 4 3 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
4 66.0106 66.0104 0 0 0 0 0 5 3 1 4 2 3 -28.0313 -C2H4 loss of ethylene
7 66.0470 0.0000 0 0 0 0 0 5 4 3 1 2 4 -17.9661 Cl -> OH substitution of OH for Cl
4 91.0423 0.0000 0 0 25.9792 0 40.0312 -15.9949 -O Reduction
50 92.0263 0.0000 -14.0157 -CH2 Demethylation
17 93.0580 93.0577 -2.0157 -H2 Dehydrogenation
100 94.0419 94.0417 -1.0316 CH4N -> CHO Oxidative Deamination
17 117.0215 0.0000 2.0157 +H2 Hydrogenation
48 119.0372 119.0369 4.0313 +2H2 2x Hydrogenation
0 137.0477 137.0474 H2O CH-1N CH-2O C2H4 C3H4 C7H7NO2 0.06 1236 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
  18.0105 24.9952 28.0313 40.0312 25.9792 137 31.9898 +O2 2x Oxidation
  0.0000 24.9952 28.0313 40.0312 25.9792 119 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 28.0313 40.0312 25.9792 94 43.9495 Cl -> Br Chlorine to Bromine substitution
44   0.0000 24.9952 28.0313 40.0312 0.0000 93 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
  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 40.0312 25.9792 66 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 11             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  8  1  0 176.0321 +C6H8O6 Glucuronidation
100  8  1  0 0.06 1236 H2O CH-1N C2H4 C3H4 CH-2O C7H7NO2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition