Mass Formula Description
27.0108 31.972 76.0186 130.0867 1 3 2 4 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 3 1 2 4 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 27.0108 31.972 76.0186 0 4 3 2 1 3 -43.9495 Br -> Cl Bromine to chlorine
92 76.0187 76.0186 0 0 0 0 -42.0470 -C3H6 Depropylation
86 91.0297 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
25 92.9800 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 103.0297 103.0294 0 0 0 0 -28.0313 -C2H4 loss of ethylene
53 107.9909 107.9906 0 31.972 76.0186 0 -17.9661 Cl -> OH substitution of OH for Cl
56 118.0406 0.0000 27.0108 0 76.0186 0 -15.9949 -O Reduction
34 120.9987 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
32 129.0328 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
73 130.0406 0.0000 0 0 76.0186 0 -1.0316 CH4N -> CHO Oxidative Deamination
30 135.0018 135.0014 2.0157 +H2 Hydrogenation
41 158.0356 0.0000 4.0313 +2H2 2x Hydrogenation
0 265.0885 265.0881 CHN S C5H2N C6H12NO2 C12H15N3O2S CHN S C5H2N C6H12NO2 0.12 279 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 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
  27.0108 76.0186 31.9720 130.0867   265 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   27.0108 76.0186 31.9720 0.0000   135 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
39   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 76.0186 31.9720 0.0000   108 79.9663 +PO3H Phosphate ester formation
subfragments 4   27.0108 76.0186 0.0000 0.0000   103 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   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 76.0186 0.0000 0.0000   76 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  6  1 176.0321 +C6H8O6 Glucuronidation
100  15  6  1 0.12 279 CHN C5H2N S C6H12NO2 C12H15N3O2S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition