Mass Formula Description
17.0264 42.047 42.047 67.017 72.9984 2 5 1 3 4 3 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0264 0 42.047 67.017 72.9984 3 1 4 2 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 17.0264 0 0 67.017 72.9984 3 1 5 2 4 2 -43.9495 Br -> Cl Bromine to chlorine
19 67.0170 67.0170 0 0 0 0 0 -42.0470 -C3H6 Depropylation
2 72.9985 72.9984 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
12 84.0435 84.0434 0 42.047 0 67.017 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 84.0687 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
4 90.0251 90.0248 17.0264 0 0 0 72.9984 -17.9661 Cl -> OH substitution of OH for Cl
6 109.0388 0.0000 0 0 0 0 0 -15.9949 -O Reduction
4 109.0639 109.0640 17.0264 0 0 67.017 0 -14.0157 -CH2 Demethylation
15 115.0204 0.0000 0 0 0 0 72.9984 -2.0157 -H2 Dehydrogenation
1 151.0858 0.0000 0 0 0 67.017 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 157.0421 157.0418 2.0157 +H2 Hydrogenation
14 199.0891 199.0888 4.0313 +2H2 2x Hydrogenation
0 241.1361 241.1358 H3N C3H6 C3H6 C2HN3 C2H3NS C10H19N5S 0.14 329 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
  42.0470 17.0264 67.0170 72.9984 42.0470 241 31.9898 +O2 2x Oxidation
  42.0470 17.0264 67.0170 72.9984 0.0000 199 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 17.0264 67.0170 72.9984 0.0000 157 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
90   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 67.0170 0.0000 42.0470 109 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 17.0264 0.0000 72.9984 0.0000 90 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 17.0264 67.0170 0.0000 0.0000 84 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 72.9984 0.0000 73 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 67.0170 0.0000 0.0000 67 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  14  5  1 176.0321 +C6H8O6 Glucuronidation
100  14  5  1 0.14 329 C3H6 H3N C2HN3 C2H3NS C3H6 C10H19N5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition