Mass Formula Description
84.0452 93.0339 113.9539 1 2 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 1 3 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 2 1 3 2 -43.9495 Br -> Cl Bromine to chlorine
10 64.0312 0.0000 0 0 0 -42.0470 -C3H6 Depropylation
12 65.0391 0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
8 74.0156 0.0000 0 0 113.9539 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 93.0339 93.0339 0 0 0 -28.0313 -C2H4 loss of ethylene
40 109.0111 0.0000 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
8 110.0366 0.0000 0 93.0339 0 -15.9949 -O Reduction
53 113.9539 113.9539 0 0 0 -14.0157 -CH2 Demethylation
8 120.0322 0.0000 0 0 0 -2.0157 -H2 Dehydrogenation
44 122.0240 0.0000 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
8 123.9981 0.0000 2.0157 +H2 Hydrogenation
9 170.9667 0.0000 4.0313 +2H2 2x Hydrogenation
0 291.0330 291.0330 C4H6NO C6H5O H3O3SP C10H14NO5SP C4H6NO C6H5O H3O3SP 0.19 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 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
  84.0452 93.0339 113.9539     291 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 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
32   0.0000 0.0000 0.0000     0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 113.9539     114 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 0.0000     0 79.9663 +PO3H Phosphate ester formation
subfragments 3   0.0000 93.0339 0.0000     93 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 23   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  12  6  1 176.0321 +C6H8O6 Glucuronidation
100  12  6  1 0.19 10 C4H6NO C6H5O H3O3SP C10H14NO5SP 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition