Mass Formula Description
17.0264 62.964 87.0232 103.042 1 4 2 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0264 0 87.0232 103.042 2 1 3 4 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 4 3 2 1 3 -43.9495 Br -> Cl Bromine to chlorine
62 90.0468 0.0000 0 0 87.0232 103.042 -42.0470 -C3H6 Depropylation
44 103.0420 103.0420 0 0 0 0 -42.0106 -C2H2O Deacetylation
25 104.0499 104.0496 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
32 137.0031 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 139.0186 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
46 164.0139 0.0000 0 0 0 0 -15.9949 -O Reduction
29 179.0732 0.0000 17.0264 0 87.0232 0 -14.0157 -CH2 Demethylation
26 189.0576 0.0000 0 0 0 103.042 -2.0157 -H2 Dehydrogenation
17 190.0654 190.0652 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
31 206.0842 0.0000 2.0157 +H2 Hydrogenation
31 207.0920 207.0916 4.0313 +2H2 2x Hydrogenation
0 270.0560 270.0556 H3N COCl C7H3 C7H5N C15H11N2OCl H3N COCl C7H3 C7H5N 0.21 30 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
  17.0264 87.0232 103.0420 62.9640   270 31.9898 +O2 2x Oxidation
  17.0264 87.0232 103.0420 0.0000   207 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 87.0232 103.0420 0.0000   190 43.9495 Cl -> Br Chlorine to Bromine substitution
37   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 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   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 5   17.0264 87.0232 0.0000 0.0000   104 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 103.0420 0.0000   103 107.0041 +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  17  34  6 176.0321 +C6H8O6 Glucuronidation
100  17  34  6 0.21 30 H3N C7H3 C7H5N COCl C15H11N2OCl 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition