Mass Formula Description
40.0317 60.0224 72.0224 94.018 133.0736 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 40.0317 60.0224 72.0224 94.018 0 5 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
58 132.0449 132.0448 0 0 0 0 0 -42.0470 -C3H6 Depropylation
75 194.0732 194.0721 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
66 206.0731 206.0721 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
89 222.0681 0.0000 0 60.0224 72.0224 94.018 0 -28.0313 -C2H4 loss of ethylene
100 223.0758 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
60 226.0629 226.0628 0 0 0 0 0 -15.9949 -O Reduction
78 234.0680 0.0000 40.0317 0 72.0224 94.018 0 -14.0157 -CH2 Demethylation
58 239.0708 0.0000 40.0317 60.0224 0 94.018 0 -2.0157 -H2 Dehydrogenation
80 250.0631 0.0000 0 60.0224 72.0224 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
83 251.0710 0.0000 2.0157 +H2 Hydrogenation
91 266.0946 266.0945 4.0313 +2H2 2x Hydrogenation
0 399.1682 399.1681 C3H4 C2H4O2 C3H4O2 C2H7O2P C5H11NO3 C15H30NO9P 0.73 30 13.9793 CH2OH -> COOH Oxidation of alcohols
C3H4 C2H4O2 C3H3NF C2H7O2P C3H9N4O2 C13H27N5O6PF 1.13 12 14.0157 +CH2 Methylation
C3H4 C2H4O2 C3H3NF C4H2N2O C3H9N4O2 C15H22N7O5F 1.30 10 15.9949 +O Oxidation
C3H4 C2H4O2 C3H4O2 CH6N2OS C5H11NO3 C14H29N3O8S 1.09 9 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments C3H4 C2H4O2 C3H3NF CH6N2OS C3H9N4O2 C12H26N7O5SF 1.49 7 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
  40.0317 60.0224 72.0224 94.0180 133.0736 399 31.9898 +O2 2x Oxidation
  40.0317 60.0224 72.0224 94.0180 0.0000 266 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 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
36   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 60.0224 72.0224 94.0180 0.0000 226 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)
partition number 4   40.0317 0.0000 72.0224 94.0180 0.0000 206 90.0470 C7H6 Benzyl group addition
  40.0317 60.0224 0.0000 94.0180 0.0000 194 107.0041 +C2H5NO2S Taurine Conjugation
dispersion 65   0.0000 60.0224 72.0224 0.0000 0.0000 132 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  25  4  0 176.0321 +C6H8O6 Glucuronidation
100  17  3  0 0.73 30 C3H4 C2H4O2 C3H4O2 C2H7O2P C5H11NO3 C15H30NO9P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  16  2  0 1.13 12 C3H4 C2H4O2 C3H3NF C2H7O2P C3H9N4O2 C13H27N5O6PF 307.0838 +C10H17N3O6S Glutathione addition
100  19  3  0 1.30 10 C3H4 C2H4O2 C3H3NF C4H2N2O C3H9N4O2 C15H22N7O5F 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  18  8  1 1.09 9 C3H4 C2H4O2 C3H4O2 CH6N2OS C5H11NO3 C14H29N3O8S
100  16  7  1 1.49 7 C3H4 C2H4O2 C3H3NF CH6N2OS C3H9N4O2 C12H26N7O5SF