Mass Formula Description
35.9764 43.9896 109.9924 136.0274 1 3 4 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 43.9896 109.9924 136.0274 4 3 1 2 3 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 136.0275 136.0274 0 43.9896 0 136.0274 -28.0313 -C2H4 loss of ethylene
100 172.0041 172.0038 35.9764 0 0 136.0274 -17.9661 Cl -> OH substitution of OH for Cl
3 180.0172 180.0170 0 0 0 136.0274 -15.9949 -O Reduction
1 216.0218 0.0000 -14.0157 -CH2 Demethylation
1 232.0167 0.0000 -2.0157 -H2 Dehydrogenation
2 244.0166 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
1 260.0116 0.0000 2.0157 +H2 Hydrogenation
11 290.0096 290.0094 4.0313 +2H2 2x Hydrogenation
0 325.9861 325.9858 HCl CO2 C6H3Cl C6H4N2O2 C13H8N2O4Cl2 HCl CO2 C6H3Cl C6H4N2O2 0.16 155 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
  35.9764 136.0274 43.9896 109.9924   326 31.9898 +O2 2x Oxidation
  0.0000 136.0274 43.9896 109.9924   290 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   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 43.9495 Cl -> Br Chlorine to Bromine substitution
77   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 136.0274 43.9896 0.0000   180 79.9568 +SO3 Sulfate ester formation
  35.9764 136.0274 0.0000 0.0000   172 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 136.0274 0.0000 0.0000   136 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 8             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  15  66  10 176.0321 +C6H8O6 Glucuronidation
100  15  66  10 0.16 155 HCl C6H4N2O2 CO2 C6H3Cl C13H8N2O4Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition