Mass Formula Description
18.0106 28.0312 28.0312 79.9662 153.9908 1 4 5 3 2 3 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 18.0106 0 28.0312 79.9662 153.9908 3 1 5 4 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 28.0312 0 79.9662 153.9908 5 4 3 1 2 4 -43.9495 Br -> Cl Bromine to chlorine
0.0000 18.0106 0 0 79.9662 153.9908 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 79.9662 153.9908 -42.0106 -C2H2O Deacetylation
0.0000 18.0106 28.0312 0 0 153.9908 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 18.0106 0 0 0 153.9908 -28.0313 -C2H4 loss of ethylene
2 156.0244 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
2 172.0016 172.0014 -15.9949 -O Reduction
5 200.0329 200.0326 -14.0157 -CH2 Demethylation
5 233.9574 233.9570 -2.0157 -H2 Dehydrogenation
17 251.9680 251.9676 -1.0316 CH4N -> CHO Oxidative Deamination
41 261.9885 261.9882 2.0157 +H2 Hydrogenation
100 279.9992 279.9988 4.0313 +2H2 2x Hydrogenation
0 308.0305 308.0300 H2O C2H4 C2H4 HO3P C7H6S2 C11H17O4S2P 0.16 97 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
  18.0106 153.9908 79.9662 28.0312 28.0312 308 31.9898 +O2 2x Oxidation
  18.0106 153.9908 79.9662 0.0000 28.0312 280 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 153.9908 79.9662 28.0312 0.0000 262 42.0470 +C3H6 addition of a propyl group
  18.0106 153.9908 79.9662 0.0000 0.0000 252 43.9495 Cl -> Br Chlorine to Bromine substitution
78   0.0000 153.9908 79.9662 0.0000 0.0000 234 57.0215 C2H3NO Glycine conjugate formation
  18.0106 153.9908 0.0000 28.0312 0.0000 200 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  18.0106 153.9908 0.0000 0.0000 0.0000 172 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 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 10             0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            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  14  11  1 176.0321 +C6H8O6 Glucuronidation
100  14  11  1 0.16 97 H2O C7H6S2 HO3P C2H4 C2H4 C11H17O4S2P 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition