Mass Formula Description
71.0736 80.0374 114.0468 1 2 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 1 3 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 80.0374 114.0468 -43.9495 Br -> Cl Bromine to chlorine
28 71.0734 71.0736 0 0 0 -42.0470 -C3H6 Depropylation
11 109.0526 0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
7 114.0468 114.0468 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
11 166.0655 0.0000 0 0 0 -28.0313 -C2H4 loss of ethylene
11 167.0733 0.0000 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
8 177.0576 0.0000 0 0 0 -15.9949 -O Reduction
6 178.0654 0.0000 0 0 114.0468 -14.0157 -CH2 Demethylation
7 179.0732 0.0000 0 0 0 -2.0157 -H2 Dehydrogenation
80 193.0764 0.0000 71.0736 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 194.0841 194.0842 2.0157 +H2 Hydrogenation
17 218.0842 0.0000 4.0313 +2H2 2x Hydrogenation
0 265.1579 265.1578 C4H9N C4H4N2 C9H6 C17H19N3 C4H9N C4H4N2 C9H6 0.12 157 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
  71.0736 80.0374 114.0468     265 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 80.0374 114.0468     194 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
46   0.0000 0.0000 0.0000     0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000     0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000     0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000     0 79.9663 +PO3H Phosphate ester formation
subfragments 3   0.0000 0.0000 0.0000     0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 21   0.0000 0.0000 114.0468     114 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000     0 107.0041 +C2H5NO2S Taurine Conjugation
  71.0736 0.0000 0.0000     71 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  19  2  0 176.0321 +C6H8O6 Glucuronidation
100  20  2  0 0.12 157 C4H9N C4H4N2 C9H6 C17H19N3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition