Mass Formula Description
70.0418 76.0312 82.0418 113.084 160.0887 1 2 3 4 5 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 70.0418 76.0312 0 113.084 0 1 2 4 3 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 3 2 1 4 5 3 -43.9495 Br -> Cl Bromine to chlorine
11 70.0419 70.0418 0 76.0312 0 113.084 0 5 2 4 3 1 4 -42.0470 -C3H6 Depropylation
13 111.0685 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
12 113.0841 113.0840 0 0 0 0 160.0887 -29.9742 NO2 -> NH2 N-reduction (nitro group)
15 146.0732 146.0730 0 76.0312 82.0418 0 0 -28.0313 -C2H4 loss of ethylene
7 148.0889 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
5 158.0731 158.0730 70.0418 76.0312 0 0 0 -15.9949 -O Reduction
9 160.0888 160.0887 0 0 0 113.084 0 -14.0157 -CH2 Demethylation
6 186.0918 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
31 189.1154 189.1152 70.0418 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
5 231.1623 0.0000 2.0157 +H2 Hydrogenation
100 259.1573 259.1570 4.0313 +2H2 2x Hydrogenation
0 501.2879 501.2875 C4H6O C6H4 C5H6O C6H11NO C11H12O C32H39NO4 0.08 730 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
  70.0418 76.0312 82.0418 113.0840 160.0887 501 31.9898 +O2 2x Oxidation
  70.0418 76.0312 0.0000 113.0840 0.0000 259 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 76.0312 0.0000 113.0840 0.0000 189 43.9495 Cl -> Br Chlorine to Bromine substitution
73   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 160.0887 160 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 76.0312 82.0418 0.0000 0.0000 158 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   70.0418 76.0312 0.0000 0.0000 0.0000 146 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 0.0000 0.0000 113.0840 0.0000 113 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  70.0418 0.0000 0.0000 0.0000 0.0000 70 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  36  7  1 176.0321 +C6H8O6 Glucuronidation
100  35  7  1 0.08 730 C4H6O C6H4 C5H6O C6H11NO C11H12O C32H39NO4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition