Mass Formula Description
15.0234 43.0058 55.0422 75.0235 1 4 2 3 2 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 43.0058 55.0422 75.0235 1 4 3 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 4 3 1 2 3 -43.9495 Br -> Cl Bromine to chlorine
35 55.0422 55.0422 0 0 0 0 4 3 2 1 3 -42.0470 -C3H6 Depropylation
35 57.0578 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
29 130.0657 130.0657 15.0234 0 55.0422 75.0235 -29.9742 NO2 -> NH2 N-reduction (nitro group)
24 143.0735 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 144.0575 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
24 145.0765 0.0000 0 0 0 0 -15.9949 -O Reduction
100 145.0890 145.0891 0 0 55.0422 75.0235 -14.0157 -CH2 Demethylation
35 146.0843 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
29 160.1000 0.0000 0 0 55.0422 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 171.0683 0.0000 2.0157 +H2 Hydrogenation
100 173.0715 173.0715 4.0313 +2H2 2x Hydrogenation
0 188.0949 188.0949 CH3 CHNO C3H5N C6H3 C11H12N2O CH3 CHNO C3H5N C6H3 0.03 364 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
  15.0234 55.0422 75.0235 43.0058   188 31.9898 +O2 2x Oxidation
  0.0000 55.0422 75.0235 43.0058   173 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
53   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  15.0234 55.0422 75.0235 0.0000   145 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 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 11   0.0000 55.0422 75.0235 0.0000   130 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 55.0422 0.0000 0.0000   55 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  1  0 176.0321 +C6H8O6 Glucuronidation
100  13  1  0 0.03 364 CH3 C3H5N C6H3 CHNO C11H12N2O 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition