Mass Formula Description
43.9896 82.9992 85.053 93.0578 136.0398 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 82.9992 85.053 93.0578 136.0398 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 82.9992 0 93.0578 136.0398 -43.9495 Br -> Cl Bromine to chlorine
11 93.0579 93.0578 43.9896 0 85.053 93.0578 0 -42.0470 -C3H6 Depropylation
20 129.0427 129.0426 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
48 133.0515 0.0000 0 0 85.053 93.0578 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
15 136.0639 0.0000 0 82.9992 0 93.0578 0 -28.0313 -C2H4 loss of ethylene
16 137.0478 137.0474 43.9896 0 0 93.0578 0 -17.9661 Cl -> OH substitution of OH for Cl
100 176.0573 176.0570 0 0 0 0 0 -15.9949 -O Reduction
15 178.1107 178.1108 0 0 0 0 0 -14.0157 -CH2 Demethylation
33 208.0471 0.0000 43.9896 0 85.053 0 0 -2.0157 -H2 Dehydrogenation
18 222.1008 222.1004 0 0 0 93.0578 0 -1.0316 CH4N -> CHO Oxidative Deamination
24 312.0973 312.0968 2.0157 +H2 Hydrogenation
17 397.1505 397.1498 4.0313 +2H2 2x Hydrogenation
0 441.1397 441.1394 CO2 C3HNO2 C4H7NO C6H7N C5H4N4O C19H19N7O6 0.65 54 13.9793 CH2OH -> COOH Oxidation of alcohols
CO2 C3HNO2 C2H5N4 C6H7N C7H6NO2 C19H19N7O6 0.68 46 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
  43.9896 82.9992 85.0530 93.0578 136.0398 441 31.9898 +O2 2x Oxidation
  0.0000 82.9992 85.0530 93.0578 136.0398 397 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 82.9992 0.0000 93.0578 136.0398 312 42.0470 +C3H6 addition of a propyl group
  43.9896 0.0000 85.0530 93.0578 0.0000 222 43.9495 Cl -> Br Chlorine to Bromine substitution
78   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 85.0530 93.0578 0.0000 178 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 82.9992 0.0000 93.0578 0.0000 176 79.9568 +SO3 Sulfate ester formation
  43.9896 0.0000 0.0000 93.0578 0.0000 137 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 1   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  43.9896 0.0000 85.0530 0.0000 0.0000 129 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 93.0578 0.0000 93 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  4  0 176.0321 +C6H8O6 Glucuronidation
100  23  4  0 0.65 54 CO2 C3HNO2 C4H7NO C6H7N C5H4N4O C19H19N7O6 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  24  4  0 0.68 46 CO2 C3HNO2 C2H5N4 C6H7N C7H6NO2 C19H19N7O6 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition