Mass Formula Description
15.0234 28.0312 41.0392 42.0216 118.0782 5 1 3 4 2 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 5 4 3 1 2 1 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 41.0392 42.0216 118.0782 -43.9495 Br -> Cl Bromine to chlorine
24 104.0626 0.0000 0 28.0312 0 42.0216 118.0782 -42.0470 -C3H6 Depropylation
57 118.0782 118.0782 15.0234 0 41.0392 0 118.0782 -42.0106 -C2H2O Deacetylation
56 132.0939 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
50 144.0939 0.0000 0 0 41.0392 0 118.0782 -28.0313 -C2H4 loss of ethylene
21 146.1096 146.1094 0 28.0312 0 0 118.0782 -17.9661 Cl -> OH substitution of OH for Cl
48 159.1174 159.1174 0 0 0 0 0 -15.9949 -O Reduction
36 160.1251 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
32 174.1408 174.1408 0 0 0 0 118.0782 -2.0157 -H2 Dehydrogenation
47 188.1314 188.1310 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 201.1389 201.1390 2.0157 +H2 Hydrogenation
100 228.1627 0.0000 4.0313 +2H2 2x Hydrogenation
0 244.1939 244.1936 CH3 C2H4 C3H5 CH2N2 C9H10 C16H24N2 0.12 167 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
  28.0312 118.0782 41.0392 42.0216 15.0234 244 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 118.0782 41.0392 42.0216 0.0000 201 42.0470 +C3H6 addition of a propyl group
  28.0312 118.0782 0.0000 42.0216 0.0000 188 43.9495 Cl -> Br Chlorine to Bromine substitution
48   0.0000 118.0782 41.0392 0.0000 15.0234 174 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 118.0782 41.0392 0.0000 0.0000 159 79.9568 +SO3 Sulfate ester formation
  28.0312 118.0782 0.0000 0.0000 0.0000 146 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 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 118.0782 0.0000 0.0000 0.0000 118 107.0041 +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  18  2  0 176.0321 +C6H8O6 Glucuronidation
100  18  2  0 0.12 167 C2H4 C9H10 C3H5 CH2N2 CH3 C16H24N2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition