Mass Formula Description
39.0236 73.0078 74.0154 96.0146 2 1 3 4 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 2 3 1 4 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 2 4 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
11 67.9873 0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
21 73.0078 73.0078 0 0 0 0 -42.0106 -C2H2O Deacetylation
26 73.9967 0.0000 39.0236 0 74.0154 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 74.0156 74.0154 39.0236 73.0078 0 0 -28.0313 -C2H4 loss of ethylene
12 94.0218 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
28 112.0315 112.0314 0 0 74.0154 0 -15.9949 -O Reduction
11 113.0391 113.0390 0 0 0 0 -14.0157 -CH2 Demethylation
27 122.0280 0.0000 0 73.0078 0 0 -2.0157 -H2 Dehydrogenation
17 124.0124 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
61 139.0422 0.0000 2.0157 +H2 Hydrogenation
12 144.0187 0.0000 4.0313 +2H2 2x Hydrogenation
0 282.0616 282.0614 C3H3 C3H2OF C3H3OF C4HN2F C13H9N2O2F3 C3H3 C3H2OF C3H3OF C4HN2F 1.21 6 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
  73.0078 39.0236 74.0154 96.0146   282 31.9898 +O2 2x Oxidation
  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 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
39   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 39.0236 74.0154 0.0000   113 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  73.0078 39.0236 0.0000 0.0000   112 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 74.0154 0.0000   74 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 5   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  73.0078 0.0000 0.0000 0.0000   73 107.0041 +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  15  1  0 176.0321 +C6H8O6 Glucuronidation
100  15  1  0 1.21 6 C3H2OF C3H3 C3H3OF C4HN2F C13H9N2O2F3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition