Mass Formula Description
27.0108 27.9948 31.972 64.0312 1 4 3 2 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 27.0108 0 31.972 64.0312 2 1 4 3 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 4 3 1 2 3 -43.9495 Br -> Cl Bromine to chlorine
75 64.0313 64.0312 0 0 0 0 -42.0470 -C3H6 Depropylation
100 79.0421 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
30 89.0266 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
35 90.0344 0.0000 0 0 31.972 64.0312 -28.0313 -C2H4 loss of ethylene
14 91.0422 91.0420 27.0108 0 0 64.0312 -17.9661 Cl -> OH substitution of OH for Cl
14 96.0034 96.0032 0 0 0 0 -15.9949 -O Reduction
17 105.9877 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
17 106.9955 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
28 108.0034 0.0000 0 0 0 64.0312 -1.0316 CH4N -> CHO Oxidative Deamination
27 118.0293 0.0000 2.0157 +H2 Hydrogenation
15 123.0143 123.0140 4.0313 +2H2 2x Hydrogenation
0 151.0092 151.0088 CHN CO S C5H4 C7H5NOS CHN CO S C5H4 0.11 312 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 64.0312 31.9720 27.9948   151 31.9898 +O2 2x Oxidation
  27.0108 64.0312 31.9720 0.0000   123 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000   0 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
37   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 64.0312 31.9720 0.0000   96 79.9568 +SO3 Sulfate ester formation
  27.0108 64.0312 0.0000 0.0000   91 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 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 64.0312 0.0000 0.0000   64 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  9  5  0 176.0321 +C6H8O6 Glucuronidation
100  9  5  0 0.11 312 CHN C5H4 S CO C7H5NOS 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition