Mass Formula Description
15.0236 27.995 29.0026 133.0736 194.073 1 2 4 5 3 9 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 15.0236 27.995 29.0026 0 194.073 1 2 5 4 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 27.995 29.0026 0 194.073 1 3 4 5 2 3 -43.9495 Br -> Cl Bromine to chlorine
58 132.0449 0.0000 0 0 0 0 0 1 4 2 5 3 2 -42.0470 -C3H6 Depropylation
75 194.0732 194.0730 0 0 0 0 0 1 4 3 5 2 3 -42.0106 -C2H2O Deacetylation
66 206.0731 0.0000 0 0 0 0 0 1 5 2 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
89 222.0681 222.0680 0 0 0 0 0 5 1 3 4 2 3 -28.0313 -C2H4 loss of ethylene
100 223.0758 223.0756 0 0 29.0026 0 194.073 5 3 1 4 2 3 -17.9661 Cl -> OH substitution of OH for Cl
60 226.0629 0.0000 0 27.995 0 0 194.073 5 4 3 1 2 4 -15.9949 -O Reduction
78 234.0680 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
58 239.0708 0.0000 0 0 0 0 194.073 -2.0157 -H2 Dehydrogenation
80 250.0631 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
83 251.0710 251.0706 2.0157 +H2 Hydrogenation
91 266.0946 266.0942 4.0313 +2H2 2x Hydrogenation
0 399.1682 399.1678 CH3 CO CHO C5H11NO3 C14H10O C22H25NO6 0.17 121 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
  15.0236 27.9950 194.0730 29.0026 133.0736 399 31.9898 +O2 2x Oxidation
  15.0236 27.9950 194.0730 29.0026 0.0000 266 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 27.9950 194.0730 29.0026 0.0000 251 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
37   0.0000 0.0000 0.0000 0.0000 0.0000 0 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 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 194.0730 29.0026 0.0000 223 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 27.9950 194.0730 0.0000 0.0000 222 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 3   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 194.0730 0.0000 0.0000 194 107.0041 +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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  25  4  1 176.0321 +C6H8O6 Glucuronidation
100  24  4  1 0.17 121 CH3 CO C14H10O CHO C5H11NO3 C22H25NO6 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition