Mass Formula Description
56.0624 95.9436 196.92 1 2 3 2 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 95.9436 196.92 -43.9495 Br -> Cl Bromine to chlorine
36 95.9434 95.9436 0 0 0 -42.0470 -C3H6 Depropylation
57 113.9540 0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
15 123.9748 0.0000 0 0 196.92 -29.9742 NO2 -> NH2 N-reduction (nitro group)
4 141.9854 0.0000 0 0 0 -28.0313 -C2H4 loss of ethylene
4 152.0061 152.0060 56.0624 95.9436 0 -17.9661 Cl -> OH substitution of OH for Cl
5 170.0167 0.0000 0 0 0 -15.9949 -O Reduction
100 196.9201 196.9200 0 0 0 -14.0157 -CH2 Demethylation
5 212.8973 0.0000 0 0 0 -2.0157 -H2 Dehydrogenation
3 274.8531 0.0000 0 95.9436 0 -1.0316 CH4N -> CHO Oxidative Deamination
32 292.8637 292.8636 2.0157 +H2 Hydrogenation
8 320.8949 0.0000 4.0313 +2H2 2x Hydrogenation
0 348.9259 348.9260 C4H8 HO2SP C5H2NOCl3 C9H11NO3SPCl3 C4H8 HO2SP C5H2NOCl3 0.23 6 13.9793 CH2OH -> COOH Oxidation of alcohols
C4H8 HO2SP C5N3OBr C9H9N3O3SPBr C4H8 HO2SP C5N3OBr 0.93 3 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
  56.0624 95.9436 196.9200     349 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 95.9436 196.9200     293 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
62   0.0000 0.0000 0.0000     0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 196.9200     197 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000     0 79.9568 +SO3 Sulfate ester formation
  56.0624 95.9436 0.0000     152 79.9663 +PO3H Phosphate ester formation
subfragments 3   0.0000 0.0000 0.0000     0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  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 95.9436 0.0000     96 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  8  96  8 176.0321 +C6H8O6 Glucuronidation
98  11  100  11 0.23 6 C4H8 HO2SP C5H2NOCl3 C9H11NO3SPCl3 192.0270 +C6H8O7 Oxidation + Glucuronidation
97  12  100  12 0.93 3 C4H8 HO2SP C5N3OBr C9H9N3O3SPBr 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition