Mass Formula Description
27.0108 47.0006 53.0265 58.9828 91.017 1 5 3 4 2 8 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 47.0006 53.0265 58.9828 0 1 5 4 3 2 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 3 1 2 4 5 3 -43.9495 Br -> Cl Bromine to chlorine
27 58.9830 58.9828 0 0 0 0 0 3 1 4 2 5 3 -42.0470 -C3H6 Depropylation
18 74.9779 0.0000 27.0108 0 0 0 91.017 4 1 2 3 5 2 -42.0106 -C2H2O Deacetylation
21 86.9779 0.0000 0 0 0 0 0 4 1 3 2 5 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
65 91.0171 91.0170 0 0 0 0 0 5 1 2 4 3 3 -28.0313 -C2H4 loss of ethylene
46 112.0095 112.0093 0 0 53.0265 58.9828 0 5 1 4 2 3 3 -17.9661 Cl -> OH substitution of OH for Cl
21 113.0174 0.0000 0 0 0 0 91.017 -15.9949 -O Reduction
23 113.9888 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
100 118.0280 118.0278 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
16 129.0123 0.0000 0 0 0 58.9828 0 -1.0316 CH4N -> CHO Oxidative Deamination
8 145.0389 0.0000 2.0157 +H2 Hydrogenation
73 159.0102 159.0099 4.0313 +2H2 2x Hydrogenation
0 277.0382 277.0377 CHN HNO2 C3H3N CHNS C4HN3 C9H7N7O2S 0.13 292 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
  27.0108 91.0170 53.0265 58.9828 47.0006 277 31.9898 +O2 2x Oxidation
  0.0000 0.0000 53.0265 58.9828 47.0006 159 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
63   27.0108 91.0170 0.0000 0.0000 0.0000 118 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 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 53.0265 58.9828 0.0000 112 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 91.0170 0.0000 0.0000 0.0000 91 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 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 58.9828 0.0000 59 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  6  1 176.0321 +C6H8O6 Glucuronidation
100  13  6  1 0.13 292 CHN C4HN3 C3H3N CHNS HNO2 C9H7N7O2S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition