Mass Formula Description
24.9953 27.9948 32.0262 116.0626 1 2 4 3 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 24.9953 27.9948 0 116.0626 1 3 4 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 27.9948 0 116.0626 2 3 1 4 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 116.0626 3 1 4 2 2 -42.0470 -C3H6 Depropylation
0.0000 4 2 3 1 3 -42.0106 -C2H2O Deacetylation
0.0000 4 3 1 2 3 -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
0.0000 -2.0157 -H2 Dehydrogenation
4 116.0627 116.0626 -1.0316 CH4N -> CHO Oxidative Deamination
100 144.0575 144.0574 2.0157 +H2 Hydrogenation
5 169.0528 169.0527 4.0313 +2H2 2x Hydrogenation
0 201.0790 201.0789 CH-1N CO CH4O C9H8 C12H11NO2 CH-1N CO CH4O C9H8 0.03 1076 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
  24.9953 27.9948 116.0626 32.0262   201 31.9898 +O2 2x Oxidation
  24.9953 27.9948 116.0626 0.0000   169 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 27.9948 116.0626 0.0000   144 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 116.0626 0.0000   116 43.9495 Cl -> Br Chlorine to Bromine substitution
93             0 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 4             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1             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  14  1  0 176.0321 +C6H8O6 Glucuronidation
100  14  1  0 0.03 1076 CH-1N CO C9H8 CH4O C12H11NO2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition