Mass Formula Description
17.0266 28.0312 28.0312 40.0312 66.0468 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 28.0312 28.0312 40.0312 66.0468 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 28.0312 0 40.0312 66.0468 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 40.0312 66.0468 -42.0106 -C2H2O Deacetylation
0.0000 0 28.0312 0 0 66.0468 -29.9742 NO2 -> NH2 N-reduction (nitro group)
1 68.0626 68.0624 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
3 80.0626 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
5 92.0626 0.0000 0 28.0312 0 40.0312 0 -15.9949 -O Reduction
3 94.0782 94.0780 -14.0157 -CH2 Demethylation
58 106.0782 106.0780 -2.0157 -H2 Dehydrogenation
5 120.0939 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
17 134.1096 134.1092 2.0157 +H2 Hydrogenation
100 162.1408 162.1404 4.0313 +2H2 2x Hydrogenation
0 179.1674 179.1670 H3N C2H4 C2H4 C3H4 C5H6 C12H21N 0.11 476 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
  17.0266 28.0312 28.0312 40.0312 66.0468 179 31.9898 +O2 2x Oxidation
  0.0000 28.0312 28.0312 40.0312 66.0468 162 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 28.0312 0.0000 40.0312 66.0468 134 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
75   0.0000 0.0000 0.0000 40.0312 66.0468 106 57.0215 C2H3NO Glycine conjugate formation
  0.0000 28.0312 0.0000 0.0000 66.0468 94 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 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 28.0312 0.0000 40.0312 0.0000 68 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4             0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  1  0 176.0321 +C6H8O6 Glucuronidation
100  14  1  0 0.11 476 H3N C2H4 C2H4 C3H4 C5H6 C12H21N 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition