Mass Formula Description
128.0028 171.0086 194.1323 1 2 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 1 3 2 2 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 2 1 3 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 171.0086 0 -42.0470 -C3H6 Depropylation
0.0000 128.0028 0 0 -42.0106 -C2H2O Deacetylation
0.0000 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
0.0000 -15.9949 -O Reduction
0.0000 -14.0157 -CH2 Demethylation
3 128.0029 128.0028 -2.0157 -H2 Dehydrogenation
100 171.0087 171.0086 -1.0316 CH4N -> CHO Oxidative Deamination
8 368.0597 0.0000 2.0157 +H2 Hydrogenation
6 379.0394 0.0000 4.0313 +2H2 2x Hydrogenation
0 493.1438 493.1437 C6H5OCl C5H5N3O2S C12H18O2 C23H28N3O5SCl C6H5OCl C5H5N3O2S C12H18O2 1.15 8 13.9793 CH2OH -> COOH Oxidation of alcohols
C4H4N2OS C7H6NO2Cl C12H18O2 C23H28N3O5SCl C4H4N2OS C7H6NO2Cl C12H18O2 1.15 6 14.0157 +CH2 Methylation
C6H5OCl C7H7O3S C10H16N3O C23H28N3O5SCl C6H5OCl C7H7O3S C10H16N3O 2.00 5 15.9949 +O Oxidation
C4H3N3Cl C7H7O3S C12H18O2 C23H28N3O5SCl C4H3N3Cl C7H7O3S C12H18O2 1.90 2 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
  128.0028 171.0086 194.1323     493 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 42.0470 +C3H6 addition of a propyl group
  0.0000 171.0086 0.0000     171 43.9495 Cl -> Br Chlorine to Bromine substitution
68   128.0028 0.0000 0.0000     128 57.0215 C2H3NO Glycine conjugate formation
            0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
            0 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 3             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 7             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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  41  10 176.0321 +C6H8O6 Glucuronidation
100  27  41  11 1.15 8 C6H5OCl C5H5N3O2S C12H18O2 C23H28N3O5SCl 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  28  41  11 1.15 6 C4H4N2OS C7H6NO2Cl C12H18O2 C23H28N3O5SCl 307.0838 +C10H17N3O6S Glutathione addition
100  27  41  10 2.00 5 C6H5OCl C7H7O3S C10H16N3O C23H28N3O5SCl 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  27  41  11 1.90 2 C4H3N3Cl C7H7O3S C12H18O2 C23H28N3O5SCl