Mass Formula Description
18.0104 41.0266 56.0627 75.9955 161.0386 1 3 5 4 2 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 18.0104 41.0266 0 75.9955 161.0386 1 4 5 2 3 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 41.0266 0 75.9955 161.0386 1 4 5 3 2 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 1 5 4 2 3 3 -42.0470 -C3H6 Depropylation
0.0000 18.0104 0 0 75.9955 161.0386 3 1 5 4 2 3 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 75.9955 161.0386 4 1 5 3 2 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 0 41.0266 0 0 161.0386 5 1 4 3 2 3 -28.0313 -C2H4 loss of ethylene
0.0000 5 4 3 1 2 4 -17.9661 Cl -> OH substitution of OH for Cl
2 202.0654 202.0652 -15.9949 -O Reduction
16 237.0343 237.0341 -14.0157 -CH2 Demethylation
100 255.0448 255.0445 -2.0157 -H2 Dehydrogenation
2 269.0605 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
21 278.0609 278.0607 2.0157 +H2 Hydrogenation
9 296.0715 296.0711 4.0313 +2H2 2x Hydrogenation
0 352.1342 352.1338 H2O C2H3N C4H8 C2H3NCl C13H5 C21H21N2OCl 0.16 144 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
  18.0104 161.0386 41.0266 75.9955 56.0627 352 31.9898 +O2 2x Oxidation
  18.0104 161.0386 41.0266 75.9955 0.0000 296 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 161.0386 41.0266 75.9955 0.0000 278 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
69   18.0104 161.0386 0.0000 75.9955 0.0000 255 57.0215 C2H3NO Glycine conjugate formation
  0.0000 161.0386 0.0000 75.9955 0.0000 237 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 161.0386 41.0266 0.0000 0.0000 202 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 5             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 12             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  24  35  8 176.0321 +C6H8O6 Glucuronidation
100  23  35  8 0.16 144 H2O C13H5 C2H3N C2H3NCl C4H8 C21H21N2OCl 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition