Mass Formula Description
24.9952 29.0024 30.0104 65.0392 74.0733 1 3 4 2 5 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 4 3 2 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 24.9952 29.0024 30.0104 65.0392 0 3 1 4 2 5 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 5 4 3 2 1 4 -42.0470 -C3H6 Depropylation
100 59.0007 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
93 94.0419 94.0416 0 29.0024 30.0104 65.0392 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
39 119.0373 119.0368 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
14 120.0450 120.0448 24.9952 0 30.0104 65.0392 0 -17.9661 Cl -> OH substitution of OH for Cl
7 121.0528 0.0000 24.9952 29.0024 0 65.0392 0 -15.9949 -O Reduction
4 124.0525 124.0520 0 29.0024 0 65.0392 0 -14.0157 -CH2 Demethylation
21 147.0320 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
7 148.0398 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
4 149.0476 149.0472 2.0157 +H2 Hydrogenation
11 150.0316 0.0000 4.0313 +2H2 2x Hydrogenation
0 223.1209 223.1205 CH-1N CHO CH2O C5H5 C4H10O C12H17NO3 0.14 593 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
  24.9952 65.0392 29.0024 30.0104 74.0733 223 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   24.9952 65.0392 29.0024 30.0104 0.0000 149 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
34   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 65.0392 29.0024 30.0104 0.0000 124 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
  24.9952 65.0392 0.0000 30.0104 0.0000 120 79.9663 +PO3H Phosphate ester formation
subfragments 5   24.9952 65.0392 29.0024 0.0000 0.0000 119 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 12   0.0000 65.0392 29.0024 0.0000 0.0000 94 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  1  0 176.0321 +C6H8O6 Glucuronidation
100  14  1  0 0.14 593 CH-1N C5H5 CHO CH2O C4H10O C12H17NO3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition