Mass Formula Description
15.0234 27.995 42.0218 94.9954 1 2 4 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 27.995 42.0218 94.9954 4 3 1 2 3 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 15.0234 27.995 0 94.9954 -42.0106 -C2H2O Deacetylation
2 94.0419 0.0000 0 0 42.0218 94.9954 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 94.9955 94.9954 0 27.995 0 94.9954 -28.0313 -C2H4 loss of ethylene
5 110.0065 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
1 122.9905 122.9904 0 0 0 94.9954 -15.9949 -O Reduction
57 137.0173 137.0172 0 0 0 0 -14.0157 -CH2 Demethylation
17 138.0139 138.0138 -2.0157 -H2 Dehydrogenation
5 149.0174 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
17 153.0249 0.0000 2.0157 +H2 Hydrogenation
100 165.0123 165.0122 4.0313 +2H2 2x Hydrogenation
0 180.0357 180.0356 CH3 CO CH2N2 C5H3S C8H8N2OS CH3 CO CH2N2 C5H3S 0.11 107 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
  15.0234 27.9950 94.9954 42.0218   180 31.9898 +O2 2x Oxidation
  0.0000 27.9950 94.9954 42.0218   165 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 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
81   15.0234 27.9950 94.9954 0.0000   138 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 94.9954 42.0218   137 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 27.9950 94.9954 0.0000   123 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 94.9954 0.0000   95 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  10  5  0 176.0321 +C6H8O6 Glucuronidation
100  10  5  0 0.11 107 CH3 CO C5H3S CH2N2 C8H8N2OS 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition