Mass Formula Description
27.9946 29.9978 63.9614 81.0336 2 1 4 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
27.9946 0 63.9614 81.0336 4 3 1 2 3 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 63.9614 81.0336 -42.0106 -C2H2O Deacetylation
30 64.9698 0.0000 27.9946 29.9978 0 81.0336 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 80.9650 0.0000 27.9946 0 0 81.0336 -28.0313 -C2H4 loss of ethylene
10 81.0341 81.0336 0 0 0 81.0336 -17.9661 Cl -> OH substitution of OH for Cl
13 109.0288 109.0282 0 0 0 0 -15.9949 -O Reduction
49 139.0261 139.0260 0 0 0 0 -14.0157 -CH2 Demethylation
41 144.9950 144.9950 -2.0157 -H2 Dehydrogenation
24 156.9955 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
10 159.9854 0.0000 2.0157 +H2 Hydrogenation
43 172.9898 172.9896 4.0313 +2H2 2x Hydrogenation
0 202.9881 202.9874 CO NO O2S C5H5O C6H5NO5S CO NO O2S C5H5O 0.35 46 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
  29.9978 27.9946 81.0336 63.9614   203 31.9898 +O2 2x Oxidation
  0.0000 27.9946 81.0336 63.9614   173 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   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 43.9495 Cl -> Br Chlorine to Bromine substitution
57   0.0000 0.0000 81.0336 63.9614   145 57.0215 C2H3NO Glycine conjugate formation
  29.9978 27.9946 81.0336 0.0000   139 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 27.9946 81.0336 0.0000   109 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 81.0336 0.0000   81 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000   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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  8  6  0 176.0321 +C6H8O6 Glucuronidation
100  8  6  0 0.35 46 NO CO C5H5O O2S C6H5NO5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition