Mass Formula Description
26.0156 42.0104 52.0318 66.0106 99.9822 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
100 94.0419 94.0422 0 0 0 0 0 -42.0470 -C3H6 Depropylation
29 108.0212 108.0210 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
44 118.0419 118.0424 26.0156 42.0104 52.0318 66.0106 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
50 144.0577 144.0580 0 42.0104 52.0318 66.0106 0 -28.0313 -C2H4 loss of ethylene
44 152.0147 152.0140 0 0 52.0318 0 99.9822 -17.9661 Cl -> OH substitution of OH for Cl
50 160.0525 160.0528 26.0156 0 52.0318 66.0106 0 -15.9949 -O Reduction
49 186.0680 186.0684 0 0 52.0318 66.0106 0 -14.0157 -CH2 Demethylation
59 188.0476 0.0000 0 42.0104 0 66.0106 0 -2.0157 -H2 Dehydrogenation
40 212.0474 0.0000 0 42.0104 52.0318 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
49 240.0424 0.0000 2.0157 +H2 Hydrogenation
49 242.0375 0.0000 4.0313 +2H2 2x Hydrogenation
0 286.0494 286.0506 C2H2 C2H2O C4H4 C4H2O C3HN2Cl C15H11N2O2Cl 0.29 62 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 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
  26.0156 42.0104 52.0318 66.0106 99.9822 286 31.9898 +O2 2x Oxidation
  0.0000 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 0.0000 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
58   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  26.0156 42.0104 52.0318 66.0106 0.0000 186 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 42.0104 52.0318 66.0106 0.0000 160 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 52.0318 0.0000 99.9822 152 79.9663 +PO3H Phosphate ester formation
subfragments 5   26.0156 0.0000 52.0318 66.0106 0.0000 144 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 0.0000 52.0318 66.0106 0.0000 118 90.0470 C7H6 Benzyl group addition
  0.0000 42.0104 0.0000 66.0106 0.0000 108 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 42.0104 52.0318 0.0000 0.0000 94 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  17  34  6 176.0321 +C6H8O6 Glucuronidation
100  17  34  6 0.29 62 C2H2 C2H2O C4H4 C4H2O C3HN2Cl C15H11N2O2Cl 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition