Mass Formula Description
31.972 39.0108 52.006 74.0116 80.0374 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 31.972 39.0108 52.006 0 80.0374 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 39.0108 52.006 0 80.0374 -43.9495 Br -> Cl Bromine to chlorine
100 66.0218 0.0000 31.972 0 52.006 0 80.0374 -42.0470 -C3H6 Depropylation
72 72.9986 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
41 80.0374 80.0374 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
65 83.9782 83.9780 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
37 112.0095 112.0094 31.972 0 0 0 80.0374 -17.9661 Cl -> OH substitution of OH for Cl
69 118.0280 0.0000 31.972 0 52.006 0 0 -15.9949 -O Reduction
47 151.0078 0.0000 0 0 0 0 80.0374 -14.0157 -CH2 Demethylation
67 163.0078 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
38 164.0157 164.0154 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
49 171.0545 171.0542 2.0157 +H2 Hydrogenation
66 203.0266 203.0262 4.0313 +2H2 2x Hydrogenation
0 277.0382 277.0378 S C2HN C2N2 CH2N2O2 C4H4N2 C9H7N7O2S 0.12 122 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
  31.9720 39.0108 52.0060 74.0116 80.0374 277 31.9898 +O2 2x Oxidation
  31.9720 39.0108 52.0060 0.0000 80.0374 203 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 39.0108 52.0060 0.0000 80.0374 171 42.0470 +C3H6 addition of a propyl group
  31.9720 0.0000 52.0060 0.0000 80.0374 164 43.9495 Cl -> Br Chlorine to Bromine substitution
50   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 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 0.0000 0 79.9568 +SO3 Sulfate ester formation
  31.9720 0.0000 0.0000 0.0000 80.0374 112 79.9663 +PO3H Phosphate ester formation
subfragments 5   31.9720 0.0000 52.0060 0.0000 0.0000 84 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 0.0000 0.0000 0.0000 80.0374 80 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  6  1 176.0321 +C6H8O6 Glucuronidation
100  13  6  1 0.12 122 S C2HN C2N2 CH2N2O2 C4H4N2 C9H7N7O2S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition