Mass Formula Description
15.0237 35.9766 59.9768 64.008 188.9742 1 4 2 5 3 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 35.9766 59.9768 64.008 188.9742 1 5 3 4 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 59.9768 64.008 188.9742 5 1 3 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 5 4 3 1 2 4 -42.0470 -C3H6 Depropylation
0.0000 15.0237 35.9766 59.9768 0 188.9742 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
47 201.9953 0.0000 15.0237 0 59.9768 0 188.9742 -28.0313 -C2H4 loss of ethylene
18 252.9823 252.9822 0 0 0 64.008 188.9742 -17.9661 Cl -> OH substitution of OH for Cl
6 263.9746 263.9747 0 0 0 0 0 -15.9949 -O Reduction
12 287.9514 0.0000 -14.0157 -CH2 Demethylation
6 299.9513 299.9513 -2.0157 -H2 Dehydrogenation
12 300.9589 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
29 312.9591 312.9590 2.0157 +H2 Hydrogenation
100 348.9356 348.9356 4.0313 +2H2 2x Hydrogenation
0 363.9592 363.9593 CH3 HCl C2HCl C2H5Cl C10H2O2Cl C15H12O2Cl4 0.13 146 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
  15.0237 59.9768 188.9742 35.9766 64.0080 364 31.9898 +O2 2x Oxidation
  0.0000 59.9768 188.9742 35.9766 64.0080 349 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 59.9768 188.9742 0.0000 64.0080 313 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
49   15.0237 59.9768 188.9742 35.9766 0.0000 300 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)
  15.0237 59.9768 188.9742 0.0000 0.0000 264 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 188.9742 0.0000 64.0080 253 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 21             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
78  13  100  16 176.0321 +C6H8O6 Glucuronidation
77  13  100  16 0.13 146 CH3 C2HCl C10H2O2Cl HCl C2H5Cl C15H12O2Cl4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition