Mass Formula Description
26.0156 26.0156 40.0312 46.0055 144.9486 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 26.0156 26.0156 40.0312 0 144.9486 -43.9495 Br -> Cl Bromine to chlorine
23 64.0313 0.0000 26.0156 0 40.0312 0 144.9486 -42.0470 -C3H6 Depropylation
100 66.0469 66.0468 26.0156 26.0156 0 0 144.9486 -42.0106 -C2H2O Deacetylation
11 94.0418 0.0000 0 0 40.0312 0 144.9486 -29.9742 NO2 -> NH2 N-reduction (nitro group)
15 161.9639 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
29 171.9595 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
18 177.0345 0.0000 0 0 0 0 0 -15.9949 -O Reduction
12 184.9800 184.9798 0 0 0 0 0 -14.0157 -CH2 Demethylation
13 196.9799 196.9798 26.0156 0 40.0312 0 0 -2.0157 -H2 Dehydrogenation
14 210.9956 210.9954 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
29 237.0112 237.0110 2.0157 +H2 Hydrogenation
17 238.9904 0.0000 4.0313 +2H2 2x Hydrogenation
0 283.0167 283.0165 C2H2 C2H2 C3H4 CH2O2 C5HNCl2 C13H11NO2Cl2 0.07 157 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 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
  26.0156 26.0156 40.0312 46.0055 144.9486 283 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   26.0156 26.0156 40.0312 0.0000 144.9486 237 42.0470 +C3H6 addition of a propyl group
  26.0156 0.0000 40.0312 0.0000 144.9486 211 43.9495 Cl -> Br Chlorine to Bromine substitution
43   26.0156 26.0156 0.0000 0.0000 144.9486 197 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 40.0312 0.0000 144.9486 185 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 22   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  26.0156 0.0000 40.0312 0.0000 0.0000 66 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  65  9 176.0321 +C6H8O6 Glucuronidation
100  15  65  10 0.07 157 C2H2 C2H2 C3H4 CH2O2 C5HNCl2 C13H11NO2Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition