Mass Formula Description
27.0106 28.0188 40.019 53.0136 67.017 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
4 67.0171 67.0170 0 28.0188 40.019 0 67.017 -42.0470 -C3H6 Depropylation
4 80.0249 80.0242 27.0106 0 40.019 0 67.017 -42.0106 -C2H2O Deacetylation
11 93.0327 93.0326 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
18 107.0358 107.0360 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
24 108.0436 108.0430 27.0106 28.0188 0 53.0136 0 -17.9661 Cl -> OH substitution of OH for Cl
17 118.0280 0.0000 0 0 40.019 0 67.017 -15.9949 -O Reduction
63 133.0389 0.0000 0 0 40.019 53.0136 0 -14.0157 -CH2 Demethylation
100 134.0467 134.0466 27.0106 0 0 53.0136 0 -2.0157 -H2 Dehydrogenation
48 135.0545 135.0548 0 0 0 0 67.017 -1.0316 CH4N -> CHO Oxidative Deamination
2 143.0484 0.0000 2.0157 +H2 Hydrogenation
17 171.0546 0.0000 4.0313 +2H2 2x Hydrogenation
0 215.0807 215.0790 CHN CH2N C2H2N C2HN2 C4H3O C10H9N5O 0.49 135 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
  27.0106 28.0188 40.0190 53.0136 67.0170 215 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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
  0.0000 28.0188 40.0190 0.0000 67.0170 135 43.9495 Cl -> Br Chlorine to Bromine substitution
67   27.0106 0.0000 40.0190 0.0000 67.0170 134 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
  27.0106 28.0188 0.0000 53.0136 0.0000 108 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 40.0190 0.0000 67.0170 107 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 3   0.0000 0.0000 40.0190 53.0136 0.0000 93 90.0470 C7H6 Benzyl group addition
  27.0106 0.0000 0.0000 53.0136 0.0000 80 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 67.0170 67 162.0164 +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  13  1  0 0.49 135 CHN CH2N C2H2N C2HN2 C4H3O C10H9N5O 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition