Mass Formula Description
27.011 35.9766 64.0311 78.9726 90.9728 5 4 2 3 1 1 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 35.9766 64.0311 78.9726 90.9728 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 27.011 35.9766 64.0311 78.9726 0 -43.9495 Br -> Cl Bromine to chlorine
100 78.9728 78.9726 0 0 0 0 0 -42.0470 -C3H6 Depropylation
3 79.9806 0.0000 0 35.9766 64.0311 0 90.9728 -42.0106 -C2H2O Deacetylation
2 94.9677 0.0000 27.011 0 64.0311 78.9726 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 105.0453 0.0000 27.011 35.9766 64.0311 0 0 -28.0313 -C2H4 loss of ethylene
8 122.0480 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
29 127.0189 127.0187 0 0 0 0 0 -15.9949 -O Reduction
2 170.0149 170.0147 0 0 0 0 0 -14.0157 -CH2 Demethylation
3 190.9808 190.9805 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
2 203.9760 0.0000 0 0 0 78.9726 0 -1.0316 CH4N -> CHO Oxidative Deamination
20 205.9916 205.9913 2.0157 +H2 Hydrogenation
17 269.9535 269.9531 4.0313 +2H2 2x Hydrogenation
0 296.9645 296.9641 CHN HCl C5H4 HNO2S CHNO2S C7H8N3O4S2Cl 0.13 296 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
  90.9728 64.0311 78.9726 35.9766 27.0110 297 31.9898 +O2 2x Oxidation
  90.9728 64.0311 78.9726 35.9766 0.0000 270 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 64.0311 78.9726 35.9766 27.0110 206 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
69   90.9728 64.0311 0.0000 35.9766 0.0000 191 57.0215 C2H3NO Glycine conjugate formation
  0.0000 64.0311 78.9726 0.0000 27.0110 170 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 64.0311 0.0000 35.9766 27.0110 127 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   0.0000 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 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 78.9726 0.0000 0.0000 79 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White   163.0303 +C5H9NO3S Acetylcysteine addition
100  10  42  4 176.0321 +C6H8O6 Glucuronidation
100  10  42  4 0.13 296 CHNO2S C5H4 HNO2S HCl CHN C7H8N3O4S2Cl 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition