Mass Formula Description
43.9897 70.0418 78.047 120.0938 189.1153 1 2 4 5 3 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 70.0418 78.047 120.0938 189.1153 1 3 2 5 4 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 70.0418 0 120.0938 189.1153 1 3 5 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
2 111.0685 0.0000 0 70.0418 0 0 189.1153 1 4 5 2 3 2 -42.0470 -C3H6 Depropylation
4 146.0732 0.0000 0 0 0 0 0 5 2 1 3 4 3 -42.0106 -C2H2O Deacetylation
4 148.0889 148.0888 0 0 0 0 189.1153 5 2 1 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
3 160.0888 0.0000 0 0 0 0 0 5 2 3 1 4 3 -28.0313 -C2H4 loss of ethylene
2 171.1048 0.0000 0 0 0 0 0 5 2 4 3 1 4 -17.9661 Cl -> OH substitution of OH for Cl
3 184.0888 0.0000 0 0 0 0 0 -15.9949 -O Reduction
11 189.1154 189.1153 0 70.0418 78.047 0 0 -14.0157 -CH2 Demethylation
6 231.1622 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
100 259.1573 259.1571 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
65 379.2511 379.2509 2.0157 +H2 Hydrogenation
100 457.2982 457.2979 4.0313 +2H2 2x Hydrogenation
0 501.2879 501.2876 CO2 C4H6O C6H6 C9H12 C12H15NO C32H39NO4 0.08 686 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
  43.9897 70.0418 189.1153 78.0470 120.0938 501 31.9898 +O2 2x Oxidation
  0.0000 70.0418 189.1153 78.0470 120.0938 457 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 70.0418 189.1153 0.0000 120.0938 379 42.0470 +C3H6 addition of a propyl group
  0.0000 70.0418 189.1153 0.0000 0.0000 259 43.9495 Cl -> Br Chlorine to Bromine substitution
72   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 189.1153 0.0000 0.0000 189 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 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 70.0418 0.0000 78.0470 0.0000 148 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  36  7  1 176.0321 +C6H8O6 Glucuronidation
100  36  7  1 0.08 686 CO2 C4H6O C12H15NO C6H6 C9H12 C32H39NO4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition