Mass Formula Description
15.0234 27.995 28.0189 29.0028 80.0248 1 4 3 5 2 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 27.995 28.0189 29.0028 80.0248 5 4 3 1 2 1 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 28.0189 29.0028 80.0248 -43.9495 Br -> Cl Bromine to chlorine
8 67.0059 0.0000 0 27.995 28.0189 0 80.0248 -42.0470 -C3H6 Depropylation
3 68.0375 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
14 80.0250 80.0248 15.0234 27.995 0 0 80.0248 -29.9742 NO2 -> NH2 N-reduction (nitro group)
29 95.0484 95.0482 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
3 108.0198 108.0198 0 27.995 0 0 80.0248 -17.9661 Cl -> OH substitution of OH for Cl
2 122.0356 0.0000 15.0234 0 0 0 80.0248 -15.9949 -O Reduction
74 123.0434 123.0432 0 0 0 0 80.0248 -14.0157 -CH2 Demethylation
22 136.0149 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
14 136.0387 136.0387 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
4 137.0464 137.0465 2.0157 +H2 Hydrogenation
100 165.0415 165.0415 4.0313 +2H2 2x Hydrogenation
0 180.0647 180.0649 CH3 CO CH2N CHO C3H2N3 C7H8N4O2 0.12 167 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 80.0248 28.0189 27.9950 29.0028 180 31.9898 +O2 2x Oxidation
  0.0000 80.0248 28.0189 27.9950 29.0028 165 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 80.0248 28.0189 0.0000 29.0028 137 42.0470 +C3H6 addition of a propyl group
  0.0000 80.0248 28.0189 27.9950 0.0000 136 43.9495 Cl -> Br Chlorine to Bromine substitution
83   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  15.0234 80.0248 0.0000 27.9950 0.0000 123 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 80.0248 0.0000 27.9950 0.0000 108 79.9663 +PO3H Phosphate ester formation
subfragments 5   15.0234 80.0248 0.0000 0.0000 0.0000 95 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   0.0000 80.0248 0.0000 0.0000 0.0000 80 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 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  9  1  0 176.0321 +C6H8O6 Glucuronidation
100  9  1  0 0.12 167 CH3 C3H2N3 CH2N CO CHO C7H8N4O2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition