Mass Formula Description
15.0234 27.023 29.0392 77.0392 129.0582 1 2 4 5 3 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
15.0234 27.023 0 77.0392 129.0582 1 3 5 4 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 5 3 1 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 27.023 0 77.0392 129.0582 5 4 3 1 2 4 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 77.0392 129.0582 -42.0106 -C2H2O Deacetylation
0.0000 15.0234 27.023 29.0392 0 129.0582 -29.9742 NO2 -> NH2 N-reduction (nitro group)
3 171.1048 171.1046 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
17 185.1204 185.1204 0 27.023 29.0392 0 129.0582 -17.9661 Cl -> OH substitution of OH for Cl
7 199.1360 0.0000 15.0234 27.023 0 0 129.0582 -15.9949 -O Reduction
10 200.1439 200.1438 -14.0157 -CH2 Demethylation
2 206.0975 206.0974 -2.0157 -H2 Dehydrogenation
100 233.1205 233.1204 -1.0316 CH4N -> CHO Oxidative Deamination
6 247.1361 0.0000 2.0157 +H2 Hydrogenation
53 248.1439 248.1438 4.0313 +2H2 2x Hydrogenation
0 277.1833 277.1830 CH3 C2H3 C2H5 C6H5 C9H7N C20H23N 0.20 100 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 27.0230 129.0582 29.0392 77.0392 277 31.9898 +O2 2x Oxidation
  15.0234 27.0230 129.0582 0.0000 77.0392 248 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  0.0000 27.0230 129.0582 0.0000 77.0392 233 43.9495 Cl -> Br Chlorine to Bromine substitution
59   0.0000 0.0000 129.0582 0.0000 77.0392 206 57.0215 C2H3NO Glycine conjugate formation
  15.0234 27.0230 129.0582 29.0392 0.0000 200 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 27.0230 129.0582 29.0392 0.0000 185 79.9663 +PO3H Phosphate ester formation
subfragments 5   15.0234 27.0230 129.0582 0.0000 0.0000 171 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
            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  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  25  2  0 176.0321 +C6H8O6 Glucuronidation
100  22  2  0 0.20 100 CH3 C2H3 C9H7N C2H5 C6H5 C20H23N 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition