Mass Formula Description
90.047 97.1 137.9985 167.9978 1 2 3 4 77 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 2 4 3 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 167.9978 1 3 2 4 2 -43.9495 Br -> Cl Bromine to chlorine
9 90.0470 90.0470 0 0 137.9985 0 1 3 4 2 2 -42.0470 -C3H6 Depropylation
9 94.0419 0.0000 0 0 0 0 1 4 2 3 2 -42.0106 -C2H2O Deacetylation
12 102.0470 0.0000 0 0 0 0 1 4 3 2 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
3 104.0375 0.0000 0 0 0 0 2 1 3 4 2 -28.0313 -C2H4 loss of ethylene
7 112.0080 0.0000 0 0 0 0 2 1 4 3 2 -17.9661 Cl -> OH substitution of OH for Cl
5 118.0419 0.0000 0 0 0 0 2 3 1 4 2 -15.9949 -O Reduction
20 124.9794 0.0000 0 0 0 0 2 4 3 1 3 -14.0157 -CH2 Demethylation
8 128.0029 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
15 137.9985 137.9985 90.047 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 167.9978 167.9978 2.0157 +H2 Hydrogenation
8 170.9849 0.0000 4.0313 +2H2 2x Hydrogenation
0 493.1438 493.1433 C7H6 C7H13 C3H6O4S C6H3N3OCl C23H28N3O5SCl C7H6 C7H13 C3H6O4S C6H3N3OCl 0.78 10 13.9793 CH2OH -> COOH Oxidation of alcohols
C7H6 C7H13 C6H3N2Cl C3H6NO5S C23H28N3O5SCl C7H6 C7H13 C6H3N2Cl C3H6NO5S 0.74 4 14.0157 +CH2 Methylation
C7H6 C7H13 C3H5NO3Cl C6H4N2O2S C23H28N3O5SCl C7H6 C7H13 C3H5NO3Cl C6H4N2O2S 1.51 1 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
  90.0470 97.1000 137.9985 167.9978   493 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 167.9978   168 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 137.9985 0.0000   138 43.9495 Cl -> Br Chlorine to Bromine substitution
42   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  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 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 7   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  90.0470 0.0000 0.0000 0.0000   90 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  41  10 176.0321 +C6H8O6 Glucuronidation
100  27  41  11 0.78 10 C7H6 C7H13 C3H6O4S C6H3N3OCl C23H28N3O5SCl 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  27  41  10 0.74 4 C7H6 C7H13 C6H3N2Cl C3H6NO5S C23H28N3O5SCl 307.0838 +C10H17N3O6S Glutathione addition
100  27  41  11 1.51 1 C7H6 C7H13 C3H5NO3Cl C6H4N2O2S C23H28N3O5SCl 323.0787 +C10H17N3O7S Oxidation + Glutathione addition