Mass Formula Description
17.0266 43.0056 79.9939 82.0786 102.01 1 3 2 5 4 6 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 2 1 3 4 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 17.0266 43.0056 79.9939 0 102.01 3 1 2 5 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 3 2 4 1 5 2 -42.0470 -C3H6 Depropylation
0.0000 17.0266 43.0056 79.9939 82.0786 0 3 5 2 1 4 3 -42.0106 -C2H2O Deacetylation
6 82.0782 82.0786 17.0266 0 79.9939 0 102.01 5 4 2 3 1 4 -29.9742 NO2 -> NH2 N-reduction (nitro group)
5 146.0731 0.0000 0 0 79.9939 0 102.01 -28.0313 -C2H4 loss of ethylene
2 170.0732 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
2 182.0039 182.0039 0 0 0 0 0 -15.9949 -O Reduction
14 199.0305 199.0305 0 0 0 82.0786 0 -14.0157 -CH2 Demethylation
2 222.1044 222.1047 -2.0157 -H2 Dehydrogenation
1 236.1208 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
100 242.0363 242.0361 2.0157 +H2 Hydrogenation
1 248.1203 0.0000 4.0313 +2H2 2x Hydrogenation
0 324.1144 324.1147 H3N CHNO CH4O2S C6H10 C7H2O C15H20N2O4S 0.38 95 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
  17.0266 79.9939 43.0056 102.0100 82.0786 324 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   17.0266 79.9939 43.0056 102.0100 0.0000 242 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
58   17.0266 79.9939 43.0056 0.0000 82.0786 222 57.0215 C2H3NO Glycine conjugate formation
  17.0266 79.9939 0.0000 102.0100 0.0000 199 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 79.9939 0.0000 102.0100 0.0000 182 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 38   0.0000 0.0000 0.0000 0.0000 82.0786 82 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  18  7  1 176.0321 +C6H8O6 Glucuronidation
100  18  7  1 0.38 95 H3N CH4O2S CHNO C7H2O C6H10 C15H20N2O4S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition