Mass Formula Description
17.0264 27.0108 42.0218 52.0062 115.0422 1 2 5 4 3 6 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 27.0108 42.0218 52.0062 115.0422 1 4 5 3 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 5 4 2 3 3 -43.9495 Br -> Cl Bromine to chlorine
63 103.0422 0.0000 17.0264 27.0108 0 52.0062 115.0422 5 1 4 3 2 3 -42.0470 -C3H6 Depropylation
9 115.0422 115.0422 0 0 42.0218 52.0062 115.0422 5 3 1 4 2 3 -42.0106 -C2H2O Deacetylation
6 140.0375 0.0000 0 27.0108 0 52.0062 115.0422 5 4 3 1 2 4 -29.9742 NO2 -> NH2 N-reduction (nitro group)
25 142.0532 142.0530 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
35 167.0485 167.0484 0 0 0 52.0062 115.0422 -17.9661 Cl -> OH substitution of OH for Cl
6 182.0594 0.0000 0 27.0108 0 0 115.0422 -15.9949 -O Reduction
40 194.0594 194.0592 0 0 0 0 0 -14.0157 -CH2 Demethylation
19 209.0703 209.0702 0 0 0 0 115.0422 -2.0157 -H2 Dehydrogenation
11 211.0859 211.0856 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 212.0699 0.0000 2.0157 +H2 Hydrogenation
100 236.0812 236.0810 4.0313 +2H2 2x Hydrogenation
0 253.1076 253.1074 H3N CHN CH2N2 C2N2 C8H5N C12H11N7 0.07 714 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
  17.0264 27.0108 115.0422 52.0062 42.0218 253 31.9898 +O2 2x Oxidation
  0.0000 27.0108 115.0422 52.0062 42.0218 236 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
  17.0264 27.0108 115.0422 52.0062 0.0000 211 43.9495 Cl -> Br Chlorine to Bromine substitution
79   0.0000 0.0000 115.0422 52.0062 42.0218 209 57.0215 C2H3NO Glycine conjugate formation
  0.0000 27.0108 115.0422 52.0062 0.0000 194 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 115.0422 52.0062 0.0000 167 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 27.0108 115.0422 0.0000 0.0000 142 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
  0.0000 0.0000 115.0422 0.0000 0.0000 115 107.0041 +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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  1  0 176.0321 +C6H8O6 Glucuronidation
100  16  1  0 0.07 714 H3N CHN C8H5N C2N2 CH2N2 C12H11N7 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition