Mass Formula Description
18.0108 26.0146 74.0738 123.9912 156.1512 1 5 3 2 4 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 0 3 1 4 2 5 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 18.0108 0 0 123.9912 156.1512 4 1 2 3 5 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 18.0108 26.0146 74.0738 123.9912 0 5 4 3 2 1 4 -42.0470 -C3H6 Depropylation
0.0000 0 26.0146 74.0738 123.9912 0 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 123.9916 123.9912 0 0 74.0738 123.9912 0 -28.0313 -C2H4 loss of ethylene
8 142.0022 142.0020 18.0108 0 0 123.9912 0 -17.9661 Cl -> OH substitution of OH for Cl
100 198.0651 198.0650 0 0 0 123.9912 0 -15.9949 -O Reduction
1 200.0696 0.0000 -14.0157 -CH2 Demethylation
3 224.0797 224.0796 -2.0157 -H2 Dehydrogenation
4 242.0910 242.0904 -1.0316 CH4N -> CHO Oxidative Deamination
56 298.1539 298.1532 2.0157 +H2 Hydrogenation
1 300.1585 0.0000 4.0313 +2H2 2x Hydrogenation
0 398.2419 398.2416 H2O C2H2 C4H10O C4N2O3 C10H20O C20H34N2O6 0.49 67 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C2H2 C4H10O C2H5O4P C10H20O C18H39O7P 0.69 32 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
  18.0108 123.9912 74.0738 156.1512 26.0146 398 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   18.0108 123.9912 0.0000 156.1512 0.0000 298 42.0470 +C3H6 addition of a propyl group
  18.0108 123.9912 74.0738 0.0000 26.0146 242 43.9495 Cl -> Br Chlorine to Bromine substitution
76   0.0000 123.9912 74.0738 0.0000 26.0146 224 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 123.9912 74.0738 0.0000 0.0000 198 79.9568 +SO3 Sulfate ester formation
  18.0108 123.9912 0.0000 0.0000 0.0000 142 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 123.9912 0.0000 0.0000 0.0000 124 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  20  3  0 176.0321 +C6H8O6 Glucuronidation
100  23  4  0 0.49 67 H2O C4N2O3 C4H10O C10H20O C2H2 C20H34N2O6 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  20  3  0 0.69 32 H2O C2H5O4P C4H10O C10H20O C2H2 C18H39O7P 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition