Mass Formula Description
18.0114 27.9952 70.0778 156.0926 4 3 1 2 3 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 27.9952 70.0778 156.0926 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
16 156.0929 156.0926 0 0 70.0778 156.0926 -42.0470 -C3H6 Depropylation
5 174.1045 174.1040 0 0 0 0 -42.0106 -C2H2O Deacetylation
9 184.0878 184.0878 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
5 196.1240 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
12 211.1483 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
23 224.1203 0.0000 0 0 0 0 -15.9949 -O Reduction
21 225.0352 0.0000 0 27.9952 0 156.0926 -14.0157 -CH2 Demethylation
10 225.1249 0.0000 18.0114 0 0 156.0926 -2.0157 -H2 Dehydrogenation
11 226.1703 226.1704 0 0 0 156.0926 -1.0316 CH4N -> CHO Oxidative Deamination
39 239.1426 0.0000 2.0157 +H2 Hydrogenation
100 254.1661 254.1656 4.0313 +2H2 2x Hydrogenation
0 272.1773 272.1770 H2O CO C5H10 C12H12 C18H24O2 H2O CO C5H10 C12H12 0.73 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 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
  70.0778 156.0926 27.9952 18.0114   272 31.9898 +O2 2x Oxidation
  70.0778 156.0926 27.9952 0.0000   254 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000   0 42.0470 +C3H6 addition of a propyl group
  70.0778 156.0926 0.0000 0.0000   226 43.9495 Cl -> Br Chlorine to Bromine substitution
51   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  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 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 156.0926 27.9952 0.0000   184 90.0470 C7H6 Benzyl group addition
  0.0000 156.0926 0.0000 18.0114   174 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 156.0926 0.0000 0.0000   156 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility All Connected to White SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  20  2  0 176.0321 +C6H8O6 Glucuronidation
100  20  2  0 0.73 36 C5H10 C12H12 CO H2O C18H24O2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition