Mass Formula Description
29.0266 30.0104 38.0156 42.0468 64.0312 1 3 2 4 5 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 3 2 5 4 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 2 4 3 1 5 2 -43.9495 Br -> Cl Bromine to chlorine
23 51.9949 0.0000 0 30.0104 0 0 64.0312 5 2 3 1 4 3 -42.0470 -C3H6 Depropylation
66 64.0313 64.0312 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
9 67.0422 67.0422 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
48 68.0262 68.0260 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
10 76.0313 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
19 78.0469 0.0000 0 30.0104 38.0156 0 0 -15.9949 -O Reduction
43 90.0470 0.0000 29.0266 0 38.0156 0 0 -14.0157 -CH2 Demethylation
48 92.0501 0.0000 0 0 0 0 64.0312 -2.0157 -H2 Dehydrogenation
18 94.0419 94.0416 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
10 104.0375 0.0000 2.0157 +H2 Hydrogenation
100 105.0579 0.0000 4.0313 +2H2 2x Hydrogenation
0 203.1310 203.1306 CH3N CH2O C3H2 C3H6 C5H4 C13H17NO 0.10 936 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
  29.0266 38.0156 30.0104 42.0468 64.0312 203 31.9898 +O2 2x Oxidation
  0.0000 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 0.0000 0 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 30.0104 0.0000 64.0312 94 43.9495 Cl -> Br Chlorine to Bromine substitution
36   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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 38.0156 30.0104 0.0000 0.0000 68 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 8   29.0266 38.0156 0.0000 0.0000 0.0000 67 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 64.0312 64 107.0041 +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, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  1  0 176.0321 +C6H8O6 Glucuronidation
100  15  1  0 0.10 936 CH3N C3H2 CH2O C3H6 C5H4 C13H17NO 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition