Mass Formula Description
15.0235 41.0266 75.0234 233.9866 1 3 2 4 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 15.0235 41.0266 75.0234 0 4 3 2 1 3 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
6 64.0313 0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
100 90.0469 90.0469 0 0 0 0 -42.0106 -C2H2O Deacetylation
7 104.0626 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 108.0575 0.0000 0 41.0266 75.0234 0 -28.0313 -C2H4 loss of ethylene
2 114.0470 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
70 116.0500 116.0500 0 0 0 0 -15.9949 -O Reduction
8 117.0578 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
8 118.0531 0.0000 15.0235 0 75.0234 0 -2.0157 -H2 Dehydrogenation
2 129.0579 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
2 130.0657 0.0000 2.0157 +H2 Hydrogenation
83 131.0735 131.0735 4.0313 +2H2 2x Hydrogenation
0 365.0601 365.0601 CH3 C2H3N C6H3 C7H7N2O3SCl C16H16N3O3SCl CH3 C2H3N C6H3 C7H7N2O3SCl 0.06 122 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
  15.0235 75.0234 41.0266 233.9866   365 31.9898 +O2 2x Oxidation
  15.0235 75.0234 41.0266 0.0000   131 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   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 43.9495 Cl -> Br Chlorine to Bromine substitution
39   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)
  0.0000 75.0234 41.0266 0.0000   116 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 71   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  15.0235 75.0234 0.0000 0.0000   90 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  20  39  7 176.0321 +C6H8O6 Glucuronidation
100  19  39  7 0.06 122 CH3 C6H3 C2H3N C7H7N2O3SCl C16H16N3O3SCl 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition