Mass Formula Description
42.0474 43.9894 43.9894 43.9894 2 4 3 1 3 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 42.0474 0 43.9894 43.9894 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 42.0474 0 43.9894 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
0.0000 42.0474 0 0 0 -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
4 42.0488 42.0474 -14.0157 -CH2 Demethylation
33 70.0049 0.0000 -2.0157 -H2 Dehydrogenation
27 86.0362 86.0368 -1.0316 CH4N -> CHO Oxidative Deamination
100 113.9947 0.0000 2.0157 +H2 Hydrogenation
39 130.0261 130.0262 4.0313 +2H2 2x Hydrogenation
0 174.0159 174.0156 C3H6 CO2 CO2 CO2 C6H6O6 C3H6 CO2 CO2 CO2 89 89 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 Fragments 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
  43.9894 42.0474 43.9894 43.9894   174 31.9898 +O2 2x Oxidation
  43.9894 42.0474 43.9894 0.0000   130 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 42.0474 43.9894 0.0000   86 43.9495 Cl -> Br Chlorine to Bromine substitution
60   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 42.0474 0.0000 0.0000   42 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
            0 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 4             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
            0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match All Connected to White SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  7  1  0 176.0321 +C6H8O6 Glucuronidation
100  7  1  0 89 89 CO2 C3H6 CO2 CO2 C6H6O6 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition