Mass Formula Description
26.0156 56.0626 108.0422 117.0578 145.0892 2 5 1 3 4 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 3 1 4 2 5 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 56.0626 0 117.0578 0 3 1 5 2 4 2 -43.9495 Br -> Cl Bromine to chlorine
28 85.0891 0.0000 26.0156 0 0 0 145.0892 4 2 1 3 5 2 -42.0470 -C3H6 Depropylation
31 105.0579 0.0000 0 0 0 0 145.0892 -42.0106 -C2H2O Deacetylation
68 117.0578 117.0578 26.0156 0 0 117.0578 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
33 129.0579 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
30 130.0657 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
32 131.0735 0.0000 0 0 0 0 0 -15.9949 -O Reduction
34 143.0736 143.0734 0 0 0 117.0578 0 -14.0157 -CH2 Demethylation
89 145.0892 145.0892 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
75 171.1048 171.1048 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 173.1205 173.1204 2.0157 +H2 Hydrogenation
45 229.1831 0.0000 4.0313 +2H2 2x Hydrogenation
0 452.2675 452.2674 C2H2 C4H8 C6H6NO C5H9O3 C10H11N C27H36N2O4 1.10 47 13.9793 CH2OH -> COOH Oxidation of alcohols
C2H2 C4H8 C6H6NO C8H7N C7H13O3 C27H36N2O4 1.14 44 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
  108.0422 26.0156 117.0578 145.0892 56.0626 452 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 117.0578 0.0000 56.0626 173 42.0470 +C3H6 addition of a propyl group
  0.0000 26.0156 0.0000 145.0892 0.0000 171 43.9495 Cl -> Br Chlorine to Bromine substitution
43   0.0000 0.0000 0.0000 145.0892 0.0000 145 57.0215 C2H3NO Glycine conjugate formation
  0.0000 26.0156 117.0578 0.0000 0.0000 143 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 3   0.0000 0.0000 117.0578 0.0000 0.0000 117 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  30  5  1 176.0321 +C6H8O6 Glucuronidation
100  30  5  1 1.10 47 C6H6NO C2H2 C5H9O3 C10H11N C4H8 C27H36N2O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  30  5  1 1.14 44 C6H6NO C2H2 C8H7N C7H13O3 C4H8 C27H36N2O4 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition