Mass Formula Description
43.9898 46.9926 80.0262 158.999 1 3 2 4 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 46.9926 80.0262 158.999 1 3 4 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 4 2 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
71 78.9728 0.0000 0 46.9926 0 158.999 -42.0470 -C3H6 Depropylation
1 79.9806 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
2 80.0262 80.0262 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
1 80.9884 0.0000 0 46.9926 80.0262 0 -28.0313 -C2H4 loss of ethylene
4 122.0480 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
26 127.0189 127.0188 0 0 0 0 -15.9949 -O Reduction
2 170.0150 0.0000 0 0 80.0262 0 -14.0157 -CH2 Demethylation
2 186.0793 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
100 205.9916 205.9916 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
12 207.0450 0.0000 2.0157 +H2 Hydrogenation
5 286.0179 286.0178 4.0313 +2H2 2x Hydrogenation
0 330.0077 330.0076 CO2 CH3S C5H4O C5H4N2O2Cl C12H11N2O5SCl CO2 CH3S C5H4O C5H4N2O2Cl 1.44 5 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
  43.9898 80.0262 46.9926 158.9990   330 31.9898 +O2 2x Oxidation
  0.0000 80.0262 46.9926 158.9990   286 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
  0.0000 0.0000 46.9926 158.9990   206 43.9495 Cl -> Br Chlorine to Bromine substitution
53   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 80.0262 46.9926 0.0000   127 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)
partition number 28   0.0000 80.0262 0.0000 0.0000   80 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 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  15  38  6 176.0321 +C6H8O6 Glucuronidation
100  15  38  6 1.44 5 CO2 C5H4O CH3S C5H4N2O2Cl C12H11N2O5SCl 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition