Mass Formula Description
17.0265 27.9948 30.0106 72.0323 110.0367 1 3 4 2 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 27.9948 0 0 110.0367 1 4 3 2 5 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 5 3 2 4 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 17.0265 0 30.0106 72.0323 0 1 5 4 2 3 3 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 110.0367 2 3 1 4 5 3 -42.0106 -C2H2O Deacetylation
0.0000 17.0265 0 0 72.0323 0 2 4 1 3 5 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 0 0 0 0 0 2 4 3 1 5 2 -28.0313 -C2H4 loss of ethylene
13 72.0324 72.0323 0 0 0 72.0323 0 2 5 1 4 3 3 -17.9661 Cl -> OH substitution of OH for Cl
22 87.0433 0.0000 3 1 5 4 2 2 -15.9949 -O Reduction
47 89.0589 89.0588 3 4 1 2 5 2 -14.0157 -CH2 Demethylation
100 110.0368 110.0367 -2.0157 -H2 Dehydrogenation
17 119.0696 119.0694 -1.0316 CH4N -> CHO Oxidative Deamination
5 126.0317 0.0000 2.0157 +H2 Hydrogenation
52 138.0316 138.0315 4.0313 +2H2 2x Hydrogenation
0 257.1012 257.1009 H3N CO CH2O C2H4N2O C6H6O2 C10H15N3O5 0.09 588 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
  17.0265 72.0323 27.9948 30.0106 110.0367 257 31.9898 +O2 2x Oxidation
  0.0000 0.0000 27.9948 0.0000 110.0367 138 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
  17.0265 72.0323 0.0000 30.0106 0.0000 119 43.9495 Cl -> Br Chlorine to Bromine substitution
76   0.0000 0.0000 0.0000 0.0000 110.0367 110 57.0215 C2H3NO Glycine conjugate formation
  17.0265 72.0323 0.0000 0.0000 0.0000 89 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 72.0323 0.0000 0.0000 0.0000 72 79.9663 +PO3H Phosphate ester formation
subfragments 5             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1             0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  12  2  0 176.0321 +C6H8O6 Glucuronidation
100  12  2  0 0.09 588 H3N C2H4N2O CO CH2O C6H6O2 C10H15N3O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition