Mass Formula Description
15.0234 15.0234 68.026 105.0578 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 15.0234 15.0234 0 105.0578 -43.9495 Br -> Cl Bromine to chlorine
15 67.0422 0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
100 68.0262 68.0260 0 0 0 0 -42.0106 -C2H2O Deacetylation
12 90.0470 0.0000 15.0234 0 0 105.0578 -29.9742 NO2 -> NH2 N-reduction (nitro group)
15 105.0579 105.0578 0 0 0 0 -28.0313 -C2H4 loss of ethylene
7 106.0657 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
12 107.0735 0.0000 0 0 0 105.0578 -15.9949 -O Reduction
10 120.0814 120.0812 0 0 0 0 -14.0157 -CH2 Demethylation
9 133.0528 0.0000 0 0 68.026 0 -2.0157 -H2 Dehydrogenation
6 133.0892 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
14 135.1049 135.1046 2.0157 +H2 Hydrogenation
17 157.0892 0.0000 4.0313 +2H2 2x Hydrogenation
0 203.1310 203.1306 CH3 CH3 C4H4O C7H7N C13H17NO CH3 CH3 C4H4O C7H7N 0.11 101 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
  68.0260 105.0578 15.0234 15.0234   203 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 105.0578 15.0234 15.0234   135 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
52   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 105.0578 0.0000 15.0234   120 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 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 105.0578 0.0000 0.0000   105 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 6   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  68.0260 0.0000 0.0000 0.0000   68 107.0041 +C2H5NO2S Taurine Conjugation
  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 SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  1  0 176.0321 +C6H8O6 Glucuronidation
100  15  1  0 0.11 101 C4H4O C7H7N CH3 CH3 C13H17NO 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition