Mass Formula Description
42.0476 79.9665 93.9812 146.0191 1 2 4 3 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 79.9665 93.9812 146.0191 1 3 2 4 2 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 79.9665 0 146.0191 1 3 4 2 2 -43.9495 Br -> Cl Bromine to chlorine
100 97.9769 0.0000 0 0 0 0 1 4 2 3 2 -42.0470 -C3H6 Depropylation
11 113.9541 0.0000 0 0 0 0 4 2 3 1 3 -42.0106 -C2H2O Deacetylation
8 114.0470 0.0000 0 0 0 0 4 3 1 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
10 146.0191 146.0191 0 0 0 0 -28.0313 -C2H4 loss of ethylene
21 172.9554 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
10 193.0058 0.0000 0 0 0 146.0191 -15.9949 -O Reduction
9 207.9242 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
22 210.0085 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
19 224.9778 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
82 225.9856 225.9856 2.0157 +H2 Hydrogenation
17 319.9668 319.9668 4.0313 +2H2 2x Hydrogenation
0 362.0144 362.0144 C3H6 HO3P C2H3O2Cl C9H6S C14H16O5SPCl C3H6 HO3P C2H3O2Cl C9H6S 0.45 10 13.9793 CH2OH -> COOH Oxidation of alcohols
C3H6 CHO2Cl CH3O3P C9H6S C14H16O5SPCl C3H6 CHO2Cl CH3O3P C9H6S 0.36 5 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
  42.0476 79.9665 146.0191 93.9812   362 31.9898 +O2 2x Oxidation
  0.0000 79.9665 146.0191 93.9812   320 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 79.9665 146.0191 0.0000   226 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
34   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 146.0191 0.0000   146 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 19   0.0000 0.0000 0.0000 0.0000   0 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  16  39  6 176.0321 +C6H8O6 Glucuronidation
100  16  38  6 0.45 10 C3H6 HO3P C9H6S C2H3O2Cl C14H16O5SPCl 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  16  39  6 0.36 5 C3H6 CHO2Cl C9H6S CH3O3P C14H16O5SPCl 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition