Mass Formula Description
56.0628 100.0884 100.0884 142.0024 2 1 4 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 4 3 1 2 3 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 56.0628 100.0884 0 142.0024 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 100.0884 142.0024 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 123.9916 0.0000 56.0628 0 0 142.0024 -28.0313 -C2H4 loss of ethylene
8 142.0022 142.0024 0 0 0 142.0024 -17.9661 Cl -> OH substitution of OH for Cl
100 198.0651 198.0652 0 0 0 0 -15.9949 -O Reduction
1 200.0696 0.0000 -14.0157 -CH2 Demethylation
3 224.0797 0.0000 -2.0157 -H2 Dehydrogenation
4 242.0910 242.0908 -1.0316 CH4N -> CHO Oxidative Deamination
56 298.1539 298.1536 2.0157 +H2 Hydrogenation
1 300.1585 0.0000 4.0313 +2H2 2x Hydrogenation
0 398.2419 398.2420 C4H8 C6H12O C6H12O C2H7O5P C18H39O7P C4H8 C6H12O C6H12O C2H7O5P 0.43 26 13.9793 CH2OH -> COOH Oxidation of alcohols
C4H8 C6H12O C6H12O C4H2N2O4 C20H34N2O6 C4H8 C6H12O C6H12O C4H2N2O4 0.48 19 14.0157 +CH2 Methylation
C4H8 C6H12O C6H12O C6H7SP C22H39O2SP C4H8 C6H12O C6H12O C6H7SP 0.68 2 15.9949 +O Oxidation
C4H8 C6H12O C6H12O CH6N2O4S C17H38N2O6S C4H8 C6H12O C6H12O CH6N2O4S 0.88 1 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
  100.0884 56.0628 142.0024 100.0884   398 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   100.0884 56.0628 142.0024 0.0000   298 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 142.0024 100.0884   242 43.9495 Cl -> Br Chlorine to Bromine substitution
80   0.0000 0.0000 0.0000 0.0000   0 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 56.0628 142.0024 0.0000   198 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 142.0024 0.0000   142 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 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  20  3  0 176.0321 +C6H8O6 Glucuronidation
100  20  3  0 0.43 26 C6H12O C4H8 C2H7O5P C6H12O C18H39O7P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  23  4  0 0.48 19 C6H12O C4H8 C4H2N2O4 C6H12O C20H34N2O6 307.0838 +C10H17N3O6S Glutathione addition
100  25  8  1 0.68 2 C6H12O C4H8 C6H7SP C6H12O C22H39O2SP 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  20  8  1 0.88 1 C6H12O C4H8 CH6N2O4S C6H12O C17H38N2O6S