Mass Formula Description
18.0104 27.9948 28.0312 83.016 104.0109 5 4 3 2 1 1 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 27.9948 28.0312 83.016 104.0109 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 18.0104 27.9948 0 83.016 104.0109 -43.9495 Br -> Cl Bromine to chlorine
48 129.0579 129.0576 0 0 28.0312 83.016 104.0109 -42.0470 -C3H6 Depropylation
40 147.0320 0.0000 0 27.9948 0 83.016 104.0109 -42.0106 -C2H2O Deacetylation
56 157.0528 157.0524 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 159.0320 0.0000 0 0 0 83.016 104.0109 -28.0313 -C2H4 loss of ethylene
50 171.0320 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
35 187.0269 187.0269 0 0 0 0 0 -15.9949 -O Reduction
33 214.0141 0.0000 18.0104 27.9948 28.0312 83.016 0 -14.0157 -CH2 Demethylation
34 215.0220 215.0217 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
23 215.0583 215.0581 18.0104 0 28.0312 83.016 0 -1.0316 CH4N -> CHO Oxidative Deamination
91 233.0325 233.0321 2.0157 +H2 Hydrogenation
52 243.0532 243.0529 4.0313 +2H2 2x Hydrogenation
0 261.0638 261.0633 H2O CO C2H4 C4H3O2 C6H2NO C13H11NO5 1.18 58 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
  104.0109 83.0160 28.0312 27.9948 18.0104 261 31.9898 +O2 2x Oxidation
  104.0109 83.0160 28.0312 27.9948 0.0000 243 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   104.0109 83.0160 0.0000 27.9948 18.0104 233 42.0470 +C3H6 addition of a propyl group
  104.0109 83.0160 28.0312 0.0000 0.0000 215 43.9495 Cl -> Br Chlorine to Bromine substitution
54   104.0109 83.0160 0.0000 27.9948 0.0000 215 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)
  104.0109 83.0160 0.0000 0.0000 0.0000 187 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 6   0.0000 83.0160 28.0312 27.9948 18.0104 157 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 83.0160 28.0312 0.0000 18.0104 129 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  2  0 176.0321 +C6H8O6 Glucuronidation
100  15  2  0 1.18 58 C6H2NO C4H3O2 C2H4 CO H2O C13H11NO5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition