Mass Formula Description
27.0108 65.0264 89.0264 188.012 1 3 2 4 2 8 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 4 2 3 2 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 27.0108 0 89.0264 0 2 1 3 4 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 2 3 1 4 2 -42.0470 -C3H6 Depropylation
3 51.0108 0.0000 0 0 89.0264 0 2 4 3 1 3 -42.0106 -C2H2O Deacetylation
3 57.9876 0.0000 0 0 0 0 3 1 2 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
8 58.9830 0.0000 0 65.0264 0 0 3 1 4 2 2 -28.0313 -C2H4 loss of ethylene
36 62.9779 0.0000 0 0 0 0 4 3 2 1 3 -17.9661 Cl -> OH substitution of OH for Cl
31 65.0265 65.0264 0 0 0 0 -15.9949 -O Reduction
7 75.0110 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
17 89.0265 89.0264 0 0 0 0 -2.0157 -H2 Dehydrogenation
1 105.0452 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
100 116.0375 116.0372 2.0157 +H2 Hydrogenation
10 133.0403 0.0000 4.0313 +2H2 2x Hydrogenation
0 369.0759 369.0756 CHN C4H3N C6H3N C5H7O2SF3 C16H14N3O2SF3 CHN C4H3N C6H3N C5H7O2SF3 0.14 8 13.9793 CH2OH -> COOH Oxidation of alcohols
CHN C4H3N C3H4NOF C8H6OSF2 C16H14N3O2SF3 CHN C4H3N C3H4NOF C8H6OSF2 0.70 2 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
  27.0108 89.0264 65.0264 188.0120   369 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   27.0108 89.0264 0.0000 0.0000   116 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
41   0.0000 89.0264 0.0000 0.0000   89 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 65.0264 0.0000   65 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 64   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  19  7  1 176.0321 +C6H8O6 Glucuronidation
100  20  7  1 0.14 8 CHN C6H3N C4H3N C5H7O2SF3 C16H14N3O2SF3 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  19  7  1 0.70 2 CHN C3H4NOF C4H3N C8H6OSF2 C16H14N3O2SF3 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition