Mass Formula Description
46.005 52.0314 68.0626 82.042 90.0468 5 2 1 3 4 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 52.0314 68.0626 82.042 90.0468 5 2 1 4 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 5 2 3 1 4 3 -43.9495 Br -> Cl Bromine to chlorine
66 90.0470 90.0468 0 52.0314 0 82.042 90.0468 5 2 4 3 1 4 -42.0470 -C3H6 Depropylation
33 120.0940 120.0940 0 52.0314 68.0626 82.042 0 -42.0106 -C2H2O Deacetylation
9 134.1095 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
38 142.0784 142.0782 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
20 148.0890 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
100 170.0733 0.0000 0 52.0314 0 0 90.0468 -15.9949 -O Reduction
9 198.1045 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
9 202.1362 202.1360 0 52.0314 68.0626 0 0 -2.0157 -H2 Dehydrogenation
12 224.1203 224.1202 0 0 0 0 90.0468 -1.0316 CH4N -> CHO Oxidative Deamination
9 238.1360 0.0000 2.0157 +H2 Hydrogenation
26 292.1830 292.1828 4.0313 +2H2 2x Hydrogenation
0 338.1882 338.1878 CH2O2 C4H4 C5H8 C5H6O C7H6 C22H26O3 0.18 356 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
  68.0626 52.0314 82.0420 90.0468 46.0050 338 31.9898 +O2 2x Oxidation
  68.0626 52.0314 82.0420 90.0468 0.0000 292 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 52.0314 82.0420 90.0468 0.0000 224 43.9495 Cl -> Br Chlorine to Bromine substitution
61   68.0626 52.0314 82.0420 0.0000 0.0000 202 57.0215 C2H3NO Glycine conjugate formation
  0.0000 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 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 52.0314 0.0000 90.0468 0.0000 142 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  68.0626 52.0314 0.0000 0.0000 0.0000 120 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 90.0468 0.0000 90 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  24  3  0 176.0321 +C6H8O6 Glucuronidation
100  24  3  0 0.18 356 C5H8 C4H4 C5H6O C7H6 CH2O2 C22H26O3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition