Mass Formula Description
24.9952 26.0154 67.0312 94.0419 151.0049 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 26.0154 0 94.0419 0 -43.9495 Br -> Cl Bromine to chlorine
8 51.0109 51.0106 24.9952 0 0 94.0419 0 -42.0470 -C3H6 Depropylation
13 57.9878 0.0000 24.9952 26.0154 67.0312 0 0 -42.0106 -C2H2O Deacetylation
21 58.9831 0.0000 0 0 0 94.0419 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
12 61.9828 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
9 66.0471 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
16 71.9910 0.0000 0 0 0 0 0 -15.9949 -O Reduction
100 94.0420 94.0419 0 0 0 0 0 -14.0157 -CH2 Demethylation
19 118.0421 118.0418 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
51 119.0374 119.0371 24.9952 26.0154 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
10 120.0577 120.0573 2.0157 +H2 Hydrogenation
30 121.0530 0.0000 4.0313 +2H2 2x Hydrogenation
0 363.0889 363.0886 CH-1N C2H2 C3H3N2 C6H6O C4H7O4S C16H17N3O5S 0.70 23 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
  24.9952 26.0154 67.0312 94.0419 151.0049 363 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 26.0154 0.0000 94.0419 0.0000 120 42.0470 +C3H6 addition of a propyl group
  24.9952 0.0000 0.0000 94.0419 0.0000 119 43.9495 Cl -> Br Chlorine to Bromine substitution
37   24.9952 26.0154 67.0312 0.0000 0.0000 118 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 94.0419 0.0000 94 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
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 10   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  24.9952 26.0154 0.0000 0.0000 0.0000 51 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  20  7  1 176.0321 +C6H8O6 Glucuronidation
100  19  7  1 0.70 23 CH-1N C2H2 C3H3N2 C6H6O C4H7O4S C16H17N3O5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition