Mass Formula Description
34.9689 52.009 79.9805 127.9903 1 2 4 3 2 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 3 4 2 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
5 119.0247 0.0000 34.9689 52.009 0 127.9903 4 3 1 2 3 -42.0470 -C3H6 Depropylation
3 120.0086 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
2 127.9904 127.9903 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
3 152.0142 0.0000 0 52.009 0 127.9903 -28.0313 -C2H4 loss of ethylene
3 155.9854 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
5 179.9994 179.9993 0 0 0 0 -15.9949 -O Reduction
3 182.9865 0.0000 0 0 0 127.9903 -14.0157 -CH2 Demethylation
5 183.9943 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
100 214.9683 214.9682 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
31 215.9762 0.0000 2.0157 +H2 Hydrogenation
4 230.9631 0.0000 4.0313 +2H2 2x Hydrogenation
0 294.9488 294.9487 Cl C2N2 H2NO2S C5H4O2S C7H6N3O4S2Cl Cl C2N2 H2NO2S C5H4O2S 1.46 14 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
  34.9689 52.0090 127.9903 79.9805   295 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 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
  34.9689 52.0090 127.9903 0.0000   215 43.9495 Cl -> Br Chlorine to Bromine substitution
42   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 52.0090 127.9903 0.0000   180 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 3   0.0000 0.0000 127.9903 0.0000   128 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  10  43  4 176.0321 +C6H8O6 Glucuronidation
100  10  42  4 1.46 14 Cl C2N2 C5H4O2S H2NO2S C7H6N3O4S2Cl 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition