Mass Formula Description
15.0237 17.0028 18.0105 27.0108 106.0418 5 1 4 3 2 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 15.0237 17.0028 0 27.0108 106.0418 5 4 3 1 2 1 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
3 110.0369 0.0000 0 0 0 0 0 -42.0470 -C3H6 Depropylation
100 123.0447 123.0446 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
4 124.0525 124.0523 0 17.0028 0 27.0108 106.0418 -29.9742 NO2 -> NH2 N-reduction (nitro group)
17 136.0525 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
4 138.0317 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
10 149.0478 0.0000 0 0 0 0 0 -15.9949 -O Reduction
32 150.0554 150.0554 0 0 18.0105 0 106.0418 -14.0157 -CH2 Demethylation
5 155.0345 0.0000 0 17.0028 0 0 106.0418 -2.0157 -H2 Dehydrogenation
17 162.0555 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 163.0634 0.0000 2.0157 +H2 Hydrogenation
31 165.0791 165.0791 4.0313 +2H2 2x Hydrogenation
0 183.0896 183.0896 CH3 HO H2O CHN C7H6O C9H13NO3 0.11 174 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
  17.0028 106.0418 27.0108 18.0105 15.0237 183 31.9898 +O2 2x Oxidation
  17.0028 106.0418 27.0108 0.0000 15.0237 165 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 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
35   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  17.0028 106.0418 27.0108 0.0000 0.0000 150 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 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 9   0.0000 106.0418 0.0000 18.0105 0.0000 124 90.0470 C7H6 Benzyl group addition
  17.0028 106.0418 0.0000 0.0000 0.0000 123 107.0041 +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  11  1  0 176.0321 +C6H8O6 Glucuronidation
100  10  1  0 0.11 174 HO C7H6O CHN H2O CH3 C9H13NO3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition