Mass Formula Description
33.9878 33.9878 43.9896 94.0782 1 4 3 2 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 33.9878 0 43.9896 94.0782 2 1 4 3 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 33.9878 0 0 94.0782 2 4 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 94.0782 3 1 2 4 2 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 3 1 4 2 2 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 4 3 1 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
0.0000 -15.9949 -O Reduction
28 64.9520 0.0000 -14.0157 -CH2 Demethylation
100 65.9598 0.0000 -2.0157 -H2 Dehydrogenation
44 94.0783 94.0782 -1.0316 CH4N -> CHO Oxidative Deamination
54 128.0662 128.0660 2.0157 +H2 Hydrogenation
76 172.0558 172.0556 4.0313 +2H2 2x Hydrogenation
0 206.0435 206.0434 H2S H2S CO2 C7H10 C8H14O2S2 H2S H2S CO2 C7H10 0.10 332 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
  33.9878 94.0782 43.9896 33.9878   206 31.9898 +O2 2x Oxidation
  33.9878 94.0782 43.9896 0.0000   172 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   33.9878 94.0782 0.0000 0.0000   128 42.0470 +C3H6 addition of a propyl group
  0.0000 94.0782 0.0000 0.0000   94 43.9495 Cl -> Br Chlorine to Bromine substitution
63   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
            0 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 4             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 3             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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  10  10  1 176.0321 +C6H8O6 Glucuronidation
100  11  10  1 0.10 332 H2S C7H10 CO2 H2S C8H14O2S2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition