Mass Formula Description
29.998 68.0074 109.0088 1 2 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 68.0074 109.0088 1 3 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
18 51.0109 0.0000 0 0 0 -42.0470 -C3H6 Depropylation
20 75.0110 0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
33 81.0141 0.0000 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
37 89.0028 0.0000 0 0 0 -28.0313 -C2H4 loss of ethylene
60 109.0090 109.0088 0 0 109.0088 -17.9661 Cl -> OH substitution of OH for Cl
23 113.0203 0.0000 0 0 0 -15.9949 -O Reduction
39 121.0090 0.0000 0 0 0 -14.0157 -CH2 Demethylation
42 129.0153 0.0000 0 0 0 -2.0157 -H2 Dehydrogenation
21 141.0153 0.0000 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
49 161.0215 0.0000 2.0157 +H2 Hydrogenation
100 177.0164 177.0162 4.0313 +2H2 2x Hydrogenation
0 207.0144 207.0142 NO CH2OF2 C6H2OF C7H4NO3F3 NO CH2OF2 C6H2OF 0.08 36 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
  29.9980 68.0074 109.0088     207 31.9898 +O2 2x Oxidation
  0.0000 68.0074 109.0088     177 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
30   0.0000 0.0000 0.0000     0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000     0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000     0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 109.0088     109 79.9663 +PO3H Phosphate ester formation
subfragments 3   0.0000 0.0000 0.0000     0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 28   0.0000 0.0000 0.0000     0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000     0 107.0041 +C2H5NO2S Taurine Conjugation
  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  8  1  0 176.0321 +C6H8O6 Glucuronidation
100  8  1  0 0.08 36 NO CH2OF2 C6H2OF C7H4NO3F3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition