Mass Formula Description
26.0156 45.0574 64.0312 64.0312 78.0466 2 1 3 5 4 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
26.0156 0 64.0312 64.0312 78.0466 3 1 2 4 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 3 1 4 5 2 2 -43.9495 Br -> Cl Bromine to chlorine
15 83.0735 0.0000 0 0 0 0 0 4 1 3 2 5 2 -42.0470 -C3H6 Depropylation
54 90.0469 90.0468 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
55 104.0626 104.0622 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
55 116.0626 0.0000 26.0156 0 64.0312 64.0312 0 -28.0313 -C2H4 loss of ethylene
9 128.0626 128.0624 0 0 64.0312 64.0312 0 -17.9661 Cl -> OH substitution of OH for Cl
20 154.0782 154.0780 0 0 0 0 0 -15.9949 -O Reduction
12 178.0782 0.0000 26.0156 0 0 0 78.0466 -14.0157 -CH2 Demethylation
41 190.0783 0.0000 26.0156 0 64.0312 0 0 -2.0157 -H2 Dehydrogenation
21 204.0939 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
21 217.1018 0.0000 2.0157 +H2 Hydrogenation
100 232.1252 232.1246 4.0313 +2H2 2x Hydrogenation
0 277.1823 277.1820 C2H2 C2H7N C5H4 C5H4 C6H6 C20H23N 0.23 391 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
  45.0574 26.0156 64.0312 78.0466 64.0312 277 31.9898 +O2 2x Oxidation
  0.0000 26.0156 64.0312 78.0466 64.0312 232 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 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 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
48   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 26.0156 64.0312 0.0000 64.0312 154 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 64.0312 0.0000 64.0312 128 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)
  0.0000 26.0156 0.0000 78.0466 0.0000 104 90.0470 C7H6 Benzyl group addition
  0.0000 26.0156 64.0312 0.0000 0.0000 90 107.0041 +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  18  2  0 176.0321 +C6H8O6 Glucuronidation
100  22  2  0 0.23 391 C2H7N C2H2 C5H4 C6H6 C5H4 C20H23N 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition