Mass Formula Description
132.0424 146.0578 292.1156 650.403 4 3 1 2 3 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 146.0578 292.1156 650.403 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 132.0424 0 292.1156 650.403 -43.9495 Br -> Cl Bromine to chlorine
18 486.3345 0.0000 0 0 292.1156 650.403 -42.0470 -C3H6 Depropylation
11 614.3818 0.0000 132.0424 146.0578 0 650.403 -42.0106 -C2H2O Deacetylation
14 632.3924 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
74 650.4030 650.4030 0 146.0578 0 650.403 -28.0313 -C2H4 loss of ethylene
12 760.4398 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
100 796.4609 796.4608 0 0 0 650.403 -15.9949 -O Reduction
12 906.4977 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
22 928.5031 928.5032 0 0 0 0 -2.0157 -H2 Dehydrogenation
95 942.5188 942.5186 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
27 1074.5611 1074.5610 2.0157 +H2 Hydrogenation
37 1088.5761 1088.5764 4.0313 +2H2 2x Hydrogenation
0 1220.6190 1220.6188 C5H8O4 C6H10O4 C12H20O8 C36H58O10 C59H96O26 C5H8O4 C6H10O4 C12H20O8 C36H58O10 0.11 89 13.9793 CH2OH -> COOH Oxidation of alcohols
C5H8O4 C6H10O4 C12H20O8 C47H55P C70H93O16P C5H8O4 C6H10O4 C12H20O8 C47H55P 0.39 26 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
  292.1156 650.4030 146.0578 132.0424   1221 31.9898 +O2 2x Oxidation
  292.1156 650.4030 146.0578 0.0000   1089 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   292.1156 650.4030 0.0000 132.0424   1075 42.0470 +C3H6 addition of a propyl group
  292.1156 650.4030 0.0000 0.0000   943 43.9495 Cl -> Br Chlorine to Bromine substitution
80   0.0000 650.4030 146.0578 132.0424   929 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 650.4030 146.0578 0.0000   796 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 650.4030 0.0000 0.0000   650 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  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
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility All Connected to White SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  64  25  8 176.0321 +C6H8O6 Glucuronidation
100  66  26  8 0.11 89 C12H20O8 C36H58O10 C6H10O4 C5H8O4 C59H96O26 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  77  33  10 0.39 26 C12H20O8 C47H55P C6H10O4 C5H8O4 C70H93O16P 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition