Mass Formula Description
27.995 43.0054 72.975 78.0467 134.0972 1 4 2 3 5 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 27.995 0 72.975 78.0467 134.0972 1 5 3 2 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 72.975 78.0467 134.0972 5 1 2 3 4 3 -43.9495 Br -> Cl Bromine to chlorine
5 115.9807 115.9804 0 43.0054 72.975 78.0467 0 5 4 2 3 1 4 -42.0470 -C3H6 Depropylation
18 120.0575 0.0000 27.995 0 72.975 78.0467 0 -42.0106 -C2H2O Deacetylation
3 122.0368 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 146.0368 0.0000 0 0 72.975 78.0467 0 -28.0313 -C2H4 loss of ethylene
2 150.0139 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
100 151.0218 151.0217 0 0 0 0 0 -15.9949 -O Reduction
5 152.0297 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
27 179.0167 179.0167 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
7 194.0274 194.0271 0 43.0054 72.975 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
2 285.1189 285.1189 2.0157 +H2 Hydrogenation
14 313.1140 313.1139 4.0313 +2H2 2x Hydrogenation
0 356.1195 356.1193 CO CHNO C2HOS C6H6 C9H12N C19H20N2O3S 0.23 170 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
  27.9950 72.9750 78.0467 43.0054 134.0972 356 31.9898 +O2 2x Oxidation
  27.9950 72.9750 78.0467 0.0000 134.0972 313 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 72.9750 78.0467 0.0000 134.0972 285 42.0470 +C3H6 addition of a propyl group
  0.0000 72.9750 78.0467 43.0054 0.0000 194 43.9495 Cl -> Br Chlorine to Bromine substitution
56   27.9950 72.9750 78.0467 0.0000 0.0000 179 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 72.9750 78.0467 0.0000 0.0000 151 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 7   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 72.9750 0.0000 43.0054 0.0000 116 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  22  7  1 176.0321 +C6H8O6 Glucuronidation
100  22  8  1 0.23 170 CO C2HOS C6H6 CHNO C9H12N C19H20N2O3S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition