Mass Formula Description
15.0234 28.0312 29.039 42.0468 103.0058 5 4 3 1 2 1 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 15.0234 0 29.039 42.0468 103.0058 -43.9495 Br -> Cl Bromine to chlorine
44 133.0528 0.0000 15.0234 28.0312 0 42.0468 103.0058 -42.0470 -C3H6 Depropylation
25 146.0607 146.0604 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
100 147.0684 147.0682 15.0234 28.0312 29.039 0 103.0058 -29.9742 NO2 -> NH2 N-reduction (nitro group)
37 159.0685 0.0000 0 28.0312 0 42.0468 103.0058 -28.0313 -C2H4 loss of ethylene
30 161.0841 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
75 173.0842 173.0838 0 0 0 0 0 -15.9949 -O Reduction
27 175.0998 175.0994 15.0234 0 29.039 0 103.0058 -14.0157 -CH2 Demethylation
67 187.0998 0.0000 15.0234 28.0312 0 0 103.0058 -2.0157 -H2 Dehydrogenation
28 188.1076 188.1072 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
60 189.1154 189.1150 2.0157 +H2 Hydrogenation
63 201.1154 0.0000 4.0313 +2H2 2x Hydrogenation
0 217.1468 217.1462 CH3 C2H4 C2H5 C3H6 C6HNO C14H19NO 0.09 222 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
  42.0468 103.0058 29.0390 28.0312 15.0234 217 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   42.0468 103.0058 29.0390 0.0000 15.0234 189 42.0470 +C3H6 addition of a propyl group
  42.0468 103.0058 0.0000 28.0312 15.0234 188 43.9495 Cl -> Br Chlorine to Bromine substitution
54   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 103.0058 29.0390 28.0312 15.0234 175 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  42.0468 103.0058 0.0000 28.0312 0.0000 173 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 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4   0.0000 103.0058 29.0390 0.0000 15.0234 147 90.0470 C7H6 Benzyl group addition
  0.0000 103.0058 0.0000 28.0312 15.0234 146 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  1  0 176.0321 +C6H8O6 Glucuronidation
100  16  1  0 0.09 222 C3H6 C6HNO C2H5 C2H4 CH3 C14H19NO 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition