Mass Formula Description
18.0106 24.9952 30.01 62.9776 76.0313 1 3 4 5 2 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 18.0106 24.9952 30.01 0 76.0313 1 3 4 5 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 3 5 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
18 49.0080 0.0000 18.0106 24.9952 0 0 76.0313 1 4 3 5 2 3 -42.0470 -C3H6 Depropylation
23 50.0158 0.0000 0 0 0 0 0 2 1 3 5 4 3 -42.0106 -C2H2O Deacetylation
37 52.0314 0.0000 0 0 0 0 0 2 1 4 5 3 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
58 76.0313 76.0313 0 0 0 0 0 2 1 4 5 3 3 -28.0313 -C2H4 loss of ethylene
100 94.0419 94.0419 18.0106 0 0 0 76.0313 2 1 5 4 3 3 -17.9661 Cl -> OH substitution of OH for Cl
43 103.0423 0.0000 0 0 0 0 76.0313 2 3 1 5 4 3 -15.9949 -O Reduction
20 104.0264 0.0000 0 0 0 0 0 2 3 5 1 4 3 -14.0157 -CH2 Demethylation
33 104.0375 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
11 119.0369 119.0371 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
22 129.0329 0.0000 2.0157 +H2 Hydrogenation
40 149.0479 149.0471 4.0313 +2H2 2x Hydrogenation
0 212.0255 212.0247 H2O CH-1N CH2O HNOS C6H4 C8H8N2O3S 0.20 10 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 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
  18.0106 76.0313 24.9952 30.0100 62.9776 212 31.9898 +O2 2x Oxidation
  18.0106 76.0313 24.9952 30.0100 0.0000 149 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
  18.0106 76.0313 24.9952 0.0000 0.0000 119 43.9495 Cl -> Br Chlorine to Bromine substitution
39   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 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  18.0106 76.0313 0.0000 0.0000 0.0000 94 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 76.0313 0.0000 0.0000 0.0000 76 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 3   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 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  10  6  0 176.0321 +C6H8O6 Glucuronidation
100  10  6  1 0.20 10 H2O C6H4 CH-1N CH2O HNOS C8H8N2O3S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition