Mass Formula Description
27.995 30.0105 47.0371 78.0468 1 3 4 2 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 2 1 4 3 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 2 4 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
17 56.0501 0.0000 0 0 0 0 3 1 4 2 2 -42.0470 -C3H6 Depropylation
28 78.0469 78.0468 27.995 30.0105 0 78.0468 3 2 1 4 2 -42.0106 -C2H2O Deacetylation
19 90.0469 0.0000 0 0 0 0 4 3 1 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 106.0419 106.0418 0 0 0 0 -28.0313 -C2H4 loss of ethylene
33 119.0735 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
40 122.0368 0.0000 27.995 0 0 78.0468 -15.9949 -O Reduction
17 133.0291 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
17 136.0524 136.0523 0 0 0 78.0468 -2.0157 -H2 Dehydrogenation
17 145.0528 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
21 147.0685 0.0000 2.0157 +H2 Hydrogenation
41 150.0555 0.0000 4.0313 +2H2 2x Hydrogenation
0 183.0895 183.0894 CO CH2O CH5NO C6H6 C9H13NO3 CO CH2O CH5NO C6H6 0.09 457 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
  27.9950 78.0468 30.0105 47.0371   183 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 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
33   27.9950 78.0468 30.0105 0.0000   136 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 0.0000 0.0000   0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   27.9950 78.0468 0.0000 0.0000   106 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 78.0468 0.0000 0.0000   78 107.0041 +C2H5NO2S Taurine Conjugation
  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  10  1  0 176.0321 +C6H8O6 Glucuronidation
100  10  1  0 0.09 457 CO C6H6 CH2O CH5NO C9H13NO3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition