Mass Formula Description
35.9766 35.9766 56.026 89.0262 4 3 1 2 3 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 35.9766 35.9766 0 89.0262 -42.0470 -C3H6 Depropylation
4 56.0262 56.0260 0 0 0 0 -42.0106 -C2H2O Deacetylation
2 88.0185 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
47 89.0266 89.0262 35.9766 0 0 89.0262 -28.0313 -C2H4 loss of ethylene
2 122.9876 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
50 125.0032 125.0028 0 0 0 89.0262 -15.9949 -O Reduction
9 125.9870 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
4 150.9825 0.0000 0 0 56.026 0 -2.0157 -H2 Dehydrogenation
100 160.9799 160.9794 -1.0316 CH4N -> CHO Oxidative Deamination
5 161.9639 0.0000 2.0157 +H2 Hydrogenation
5 200.9748 0.0000 4.0313 +2H2 2x Hydrogenation
0 217.0061 217.0054 HCl HCl C3H4O C6H3N C9H9NOCl2 HCl HCl C3H4O C6H3N 0.21 137 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
  56.0260 89.0262 35.9766 35.9766   217 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 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 89.0262 35.9766 35.9766   161 43.9495 Cl -> Br Chlorine to Bromine substitution
73   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 89.0262 0.0000 35.9766   125 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 89.0262 0.0000 0.0000   89 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  56.0260 0.0000 0.0000 0.0000   56 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility All Connected to White SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  10  64  7 176.0321 +C6H8O6 Glucuronidation
100  10  65  6 0.21 137 C3H4O C6H3N HCl HCl C9H9NOCl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition