Mass Formula Description
15.0234 110.0367 147.0084 179.1171 1 2 4 3 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 110.0367 147.0084 179.1171 1 3 2 4 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 1 3 4 2 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 110.0367 0 179.1171 1 4 2 3 2 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 4 2 3 1 3 -42.0106 -C2H2O Deacetylation
0.0000 0 110.0367 0 0 4 3 1 2 3 -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
12 110.0368 110.0367 -14.0157 -CH2 Demethylation
35 179.0582 0.0000 -2.0157 -H2 Dehydrogenation
65 289.1539 289.1538 -1.0316 CH4N -> CHO Oxidative Deamination
24 381.1803 0.0000 2.0157 +H2 Hydrogenation
100 436.1623 436.1622 4.0313 +2H2 2x Hydrogenation
0 451.1857 451.1856 CH3 C6H6O2 C8H3O3 C8H13N5 C23H25N5O5 CH3 C6H6O2 C8H3O3 C8H13N5 0.11 102 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 C4H4N3O C8H3O3 C10H15N2O C23H25N5O5 CH3 C4H4N3O C8H3O3 C10H15N2O 0.72 16 14.0157 +CH2 Methylation
CH3 C6H6O2 C6HN3O2 C10H15N2O C23H25N5O5 CH3 C6H6O2 C6HN3O2 C10H15N2O 0.75 15 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 110.0367 179.1171 147.0084   451 31.9898 +O2 2x Oxidation
  0.0000 110.0367 179.1171 147.0084   436 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 110.0367 179.1171 0.0000   289 43.9495 Cl -> Br Chlorine to Bromine substitution
64   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 110.0367 0.0000 0.0000   110 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 5             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  27  5  1 176.0321 +C6H8O6 Glucuronidation
100  27  5  1 0.11 102 CH3 C6H6O2 C8H13N5 C8H3O3 C23H25N5O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  27  5  1 0.72 16 CH3 C4H4N3O C10H15N2O C8H3O3 C23H25N5O5 307.0838 +C10H17N3O6S Glutathione addition
100  27  5  1 0.75 15 CH3 C6H6O2 C10H15N2O C6HN3O2 C23H25N5O5 323.0787 +C10H17N3O7S Oxidation + Glutathione addition