Mass Formula Description
56.026 72.021 108.0246 170.1416 1 2 4 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 56.026 72.021 0 170.1416 2 3 1 4 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 4 2 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 72.021 0 170.1416 -42.0470 -C3H6 Depropylation
0.0000 56.026 72.021 0 0 -42.0106 -C2H2O Deacetylation
0.0000 0 72.021 0 0 -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
50 72.0212 72.0210 -14.0157 -CH2 Demethylation
100 128.0473 128.0470 -2.0157 -H2 Dehydrogenation
50 242.1630 242.1626 -1.0316 CH4N -> CHO Oxidative Deamination
50 268.1786 0.0000 2.0157 +H2 Hydrogenation
50 298.1890 298.1886 4.0313 +2H2 2x Hydrogenation
0 406.2136 406.2132 C3H4O C3H4O2 C3H8O2S C9H18N2O C18H34N2O6S C3H4O C3H4O2 C3H8O2S C9H18N2O 0.20 109 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
  56.0260 72.0210 170.1416 108.0246   406 31.9898 +O2 2x Oxidation
  56.0260 72.0210 170.1416 0.0000   298 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 72.0210 170.1416 0.0000   242 43.9495 Cl -> Br Chlorine to Bromine substitution
73   56.0260 72.0210 0.0000 0.0000   128 57.0215 C2H3NO Glycine conjugate formation
  0.0000 72.0210 0.0000 0.0000   72 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  22  8  1 176.0321 +C6H8O6 Glucuronidation
100  21  8  1 0.20 109 C3H4O C3H4O2 C9H18N2O C3H8O2S C18H34N2O6S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition