Mass Formula Description
18.0104 25.9792 27.9948 91.042 95.037 5 4 3 2 1 1 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 18.0104 25.9792 0 91.042 95.037 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
79 95.0372 95.0370 0 0 0 0 0 -42.0470 -C3H6 Depropylation
40 108.0450 0.0000 0 25.9792 0 91.042 95.037 -42.0106 -C2H2O Deacetylation
45 109.0528 109.0524 0 0 0 91.042 95.037 -29.9742 NO2 -> NH2 N-reduction (nitro group)
56 119.0371 119.0368 18.0104 0 27.9948 91.042 0 -28.0313 -C2H4 loss of ethylene
47 135.0321 135.0316 18.0104 25.9792 0 91.042 0 -17.9661 Cl -> OH substitution of OH for Cl
49 137.0477 137.0472 0 0 27.9948 91.042 0 -15.9949 -O Reduction
16 186.0793 186.0790 18.0104 0 0 91.042 0 -14.0157 -CH2 Demethylation
100 212.0586 212.0582 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
17 228.0534 0.0000 0 0 0 0 95.037 -1.0316 CH4N -> CHO Oxidative Deamination
48 229.0614 0.0000 2.0157 +H2 Hydrogenation
59 230.0691 230.0686 4.0313 +2H2 2x Hydrogenation
0 258.0641 258.0634 H2O CH-2O CO C6H5N C5H5NO C13H10N2O4 0.13 544 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
  95.0370 91.0420 27.9948 25.9792 18.0104 258 31.9898 +O2 2x Oxidation
  95.0370 91.0420 0.0000 25.9792 18.0104 230 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 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 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
80   95.0370 91.0420 0.0000 25.9792 0.0000 212 57.0215 C2H3NO Glycine conjugate formation
  95.0370 91.0420 0.0000 0.0000 0.0000 186 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 91.0420 27.9948 0.0000 18.0104 137 79.9568 +SO3 Sulfate ester formation
  0.0000 91.0420 0.0000 25.9792 18.0104 135 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 91.0420 27.9948 0.0000 0.0000 119 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 91.0420 0.0000 0.0000 18.0104 109 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  95.0370 0.0000 0.0000 0.0000 0.0000 95 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  2  0 176.0321 +C6H8O6 Glucuronidation
100  15  2  0 0.13 544 C5H5NO C6H5N CO CH-2O H2O C13H10N2O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition