Mass Formula Description
28.0312 28.0312 28.0312 79.9484 81.9876 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 28.0312 28.0312 79.9484 81.9876 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 28.0312 28.0312 0 79.9484 0 -42.0106 -C2H2O Deacetylation
1 61.9380 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
3 79.9485 79.9484 28.0312 0 0 0 81.9876 -28.0313 -C2H4 loss of ethylene
81 107.9798 107.9796 28.0312 0 0 79.9484 0 -17.9661 Cl -> OH substitution of OH for Cl
2 110.0190 110.0188 0 0 0 79.9484 0 -15.9949 -O Reduction
100 125.9904 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
69 136.0111 136.0108 -2.0157 -H2 Dehydrogenation
8 154.0217 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
7 199.9883 0.0000 2.0157 +H2 Hydrogenation
17 217.9989 217.9984 4.0313 +2H2 2x Hydrogenation
0 246.0302 246.0296 C2H4 C2H4 C2H4 HOSP C4H2S C10H15OS2P 0.15 69 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 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
  28.0312 28.0312 28.0312 79.9484 81.9876 246 31.9898 +O2 2x Oxidation
  0.0000 28.0312 28.0312 79.9484 81.9876 218 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
70   28.0312 28.0312 0.0000 79.9484 0.0000 136 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)
  28.0312 0.0000 0.0000 0.0000 81.9876 110 79.9568 +SO3 Sulfate ester formation
  28.0312 0.0000 0.0000 79.9484 0.0000 108 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 79.9484 0.0000 80 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 14   0.0000 0.0000 0.0000 0.0000 0.0000 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 No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  12  10  1 176.0321 +C6H8O6 Glucuronidation
100  13  10  1 0.15 69 C2H4 C2H4 C2H4 HOSP C4H2S C10H15OS2P 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition