Mass Formula Description
26.0156 30.0094 44.0062 62.0156 151.0392 1 4 3 2 5 8 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 5 3 2 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 2 4 3 1 5 2 -43.9495 Br -> Cl Bromine to chlorine
63 62.0156 62.0156 0 0 0 0 0 2 5 3 1 4 3 -42.0470 -C3H6 Depropylation
48 74.0156 74.0156 26.0156 30.0094 44.0062 62.0156 0 3 1 2 4 5 2 -42.0106 -C2H2O Deacetylation
79 88.0313 88.0312 0 0 0 0 0 3 1 2 5 4 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
57 132.0375 132.0374 0 0 0 0 0 4 1 2 3 5 2 -28.0313 -C2H4 loss of ethylene
35 148.0313 0.0000 0 0 0 0 0 5 1 2 3 4 3 -17.9661 Cl -> OH substitution of OH for Cl
88 149.0391 0.0000 26.0156 0 44.0062 62.0156 0 -15.9949 -O Reduction
50 156.0376 0.0000 26.0156 0 0 62.0156 0 -14.0157 -CH2 Demethylation
100 162.0469 162.0468 0 30.0094 44.0062 0 0 -2.0157 -H2 Dehydrogenation
44 169.0454 0.0000 0 0 0 62.0156 0 -1.0316 CH4N -> CHO Oxidative Deamination
79 180.0375 0.0000 2.0157 +H2 Hydrogenation
39 182.0532 0.0000 4.0313 +2H2 2x Hydrogenation
0 313.0862 313.0860 C2H2 CH2O C2HF C5H2 C6H5N3O2 C16H12N3O3F 0.46 70 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
  26.0156 62.0156 44.0062 30.0094 151.0392 313 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 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
43   26.0156 62.0156 44.0062 30.0094 0.0000 162 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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   26.0156 62.0156 44.0062 0.0000 0.0000 132 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 10   26.0156 62.0156 0.0000 0.0000 0.0000 88 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 44.0062 30.0094 0.0000 74 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 62.0156 0.0000 0.0000 0.0000 62 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  19  2  0 176.0321 +C6H8O6 Glucuronidation
100  19  2  0 0.46 70 C2H2 C5H2 C2HF CH2O C6H5N3O2 C16H12N3O3F 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition