Mass Formula Description
20.0062 43.9898 232.0811 1 3 2 2 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
20.0062 0 232.0811 8 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 232.0811 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 -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
2 212.0750 0.0000 -2.0157 -H2 Dehydrogenation
1 225.0765 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
9 232.0812 232.0811 2.0157 +H2 Hydrogenation
100 252.0874 252.0873 4.0313 +2H2 2x Hydrogenation
0 296.0772 296.0771 HF CO2 C13H10N2F2 C14H11N2O2F3 HF CO2 C13H10N2F2 0.08 40 13.9793 CH2OH -> COOH Oxidation of alcohols
HF CO2 C7H12N4O5 C8H13N4O7F HF CO2 C7H12N4O5 0.11 18 14.0157 +CH2 Methylation
HF CO2 C8H16N4S2 C9H17N4O2S2F HF CO2 C8H16N4S2 0.24 14 15.9949 +O Oxidation
HF CO2 C10H11N2OF3 C11H12N2O3F4 HF CO2 C10H11N2OF3 0.44 10 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments HF CO2 C11H12N4S C12H13N4O2SF HF CO2 C11H12N4S 0.91 7 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 HF CO2 C8H8N8O C9H9N8O3F HF CO2 C8H8N8O 0.41 2 28.0313 +C2H4 addition of ethyl 
Delta
 
          S HF CO2 C8H13N4OSF C9H14N4O3SF2 HF CO2 C8H13N4OSF 0.54 2 29.9742 CH3 -> COOH Methyl group oxidation to acid
  20.0062 232.0811 43.9898     296 HF CO2 C7H12N2O2F4 C8H13N2O4F5 HF CO2 C7H12N2O2F4 0.81 1 31.9898 +O2 2x Oxidation
  20.0062 232.0811 0.0000     252 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 232.0811 0.0000     232 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
83   0.0000 0.0000 0.0000     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)
            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  16  2  0 176.0321 +C6H8O6 Glucuronidation
100  16  2  0 0.08 40 HF C13H10N2F2 CO2 C14H11N2O2F3 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  10  2  0 0.11 18 HF C7H12N4O5 CO2 C8H13N4O7F 307.0838 +C10H17N3O6S Glutathione addition
100  13  10  1 0.24 14 HF C8H16N4S2 CO2 C9H17N4O2S2F 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  13  1  0 0.44 10 HF C10H11N2OF3 CO2 C11H12N2O3F4
100  16  6  1 0.91 7 HF C11H12N4S CO2 C12H13N4O2SF
100  13  1  0 0.41 2 HF C8H8N8O CO2 C9H9N8O3F
100  12  6  1 0.54 2 HF C8H13N4OSF CO2 C9H14N4O3SF2
100  10  1  0 0.81 1 HF C7H12N2O2F4 CO2 C8H13N2O4F5