Mass Formula Description
46.0052 137.9874 173.0842 1 2 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 137.9874 173.0842 1 3 2 2 6 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 173.0842 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 137.9874 0 -42.0470 -C3H6 Depropylation
0.0000 -42.0106 -C2H2O Deacetylation
0.0000 -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
0.0000 -14.0157 -CH2 Demethylation
0.0000 -2.0157 -H2 Dehydrogenation
100 137.9872 137.9874 -1.0316 CH4N -> CHO Oxidative Deamination
21 173.0840 173.0842 2.0157 +H2 Hydrogenation
1 311.0716 311.0716 4.0313 +2H2 2x Hydrogenation
0 357.0768 357.0768 CH2O2 C7H3OCl C11H11NO C19H16NO4Cl CH2O2 C7H3OCl C11H11NO 0.16 67 13.9793 CH2OH -> COOH Oxidation of alcohols
CH2O2 C7H3OCl C8H12NO2F C16H17NO5FCl CH2O2 C7H3OCl C8H12NO2F 0.46 11 14.0157 +CH2 Methylation
CH2O2 C5HN3Cl C9H9N4 C15H12N7O2Cl CH2O2 C5HN3Cl C9H9N4 1.01 5 15.9949 +O Oxidation
CH2O2 C2H4NO4S C8H14N2Cl C11H20N3O6SCl CH2O2 C2H4NO4S C8H14N2Cl 0.68 5 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CH2O2 C5HN3Cl C6H13N4S C12H16N7O2SCl CH2O2 C5HN3Cl C6H13N4S 1.21 4 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH2O2 C5HN3Cl C6H10N4OF C12H13N7O3FCl CH2O2 C5HN3Cl C6H10N4OF 0.61 3 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  46.0052 137.9874 173.0842     357 31.9898 +O2 2x Oxidation
  0.0000 137.9874 173.0842     311 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 173.0842     173 42.0470 +C3H6 addition of a propyl group
  0.0000 137.9874 0.0000     138 43.9495 Cl -> Br Chlorine to Bromine substitution
102             0 57.0215 C2H3NO Glycine conjugate formation
            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 3             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1             0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
dispersion 94             0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  21  35  7 176.0321 +C6H8O6 Glucuronidation
100  21  35  7 0.16 67 CH2O2 C7H3OCl C11H11NO C19H16NO4Cl 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  18  34  6 0.46 11 CH2O2 C7H3OCl C8H12NO2F C16H17NO5FCl 307.0838 +C10H17N3O6S Glutathione addition
100  19  34  6 1.01 5 CH2O2 C5HN3Cl C9H9N4 C15H12N7O2Cl 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  14  38  5 0.68 5 CH2O2 C2H4NO4S C8H14N2Cl C11H20N3O6SCl
100  17  38  6 1.21 4 CH2O2 C5HN3Cl C6H13N4S C12H16N7O2SCl
100  16  34  5 0.61 3 CH2O2 C5HN3Cl C6H10N4OF C12H13N7O3FCl