Mass Formula Description
15.0232 27.011 151.0548 1 3 2 2 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
8 151.0548 151.0548 0 0 0 -42.0470 -C3H6 Depropylation
17 165.0708 0.0000 0 27.011 151.0548 -42.0106 -C2H2O Deacetylation
11 166.0657 0.0000 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
17 166.0779 166.0780 0 0 0 -28.0313 -C2H4 loss of ethylene
17 175.0549 0.0000 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
17 176.0629 0.0000 15.0232 0 151.0548 -15.9949 -O Reduction
17 177.0705 0.0000 0 0 0 -14.0157 -CH2 Demethylation
55 178.0657 178.0658 0 0 0 -2.0157 -H2 Dehydrogenation
17 190.0657 0.0000 0 0 151.0548 -1.0316 CH4N -> CHO Oxidative Deamination
22 191.0737 0.0000 2.0157 +H2 Hydrogenation
100 192.0815 0.0000 4.0313 +2H2 2x Hydrogenation
0 193.0892 193.0890 CH3 CHN C12H7 C14H11N CH3 CHN C12H7 0.12 57 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
  15.0232 151.0548 27.0110     193 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
34   0.0000 151.0548 27.0110     178 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000     0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000     0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000     0 79.9663 +PO3H Phosphate ester formation
subfragments 3   15.0232 151.0548 0.0000     166 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 0.0000 0.0000     0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000     0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 151.0548 0.0000     151 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  1  0 176.0321 +C6H8O6 Glucuronidation
100  16  1  0 0.12 57 CH3 C12H7 CHN C14H11N 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition