Mass Formula Description
43.9894 60.0212 70.0048 1 3 2 2 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 60.0212 70.0048 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 43.9894 0 70.0048 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 70.0048 -42.0106 -C2H2O Deacetylation
0.0000 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 0.0000 -14.0157 -CH2 Demethylation
33 70.0049 70.0048 -2.0157 -H2 Dehydrogenation
27 86.0362 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
100 113.9947 113.9942 2.0157 +H2 Hydrogenation
39 130.0261 130.0260 4.0313 +2H2 2x Hydrogenation
0 174.0159 174.0154 CO2 C2H4O2 C3H2O2 C6H6O6 CO2 C2H4O2 C3H2O2 90 90 13.9793 CH2OH -> COOH Oxidation of alcohols
CO2 C2H4O2 CHF3 C4H5O4F3 CO2 C2H4O2 CHF3 72 69 14.0157 +CH2 Methylation
CO2 H2N3O CN3O C2H2N6O4 CO2 H2N3O CN3O 71 68 15.9949 +O Oxidation
CO2 C2H3NF CN3O C4H3N4O3F CO2 C2H3NF CN3O 30 28 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 70.0048 60.0212     174 31.9898 +O2 2x Oxidation
  0.0000 70.0048 60.0212     130 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   43.9894 70.0048 0.0000     114 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
88   0.0000 70.0048 0.0000     70 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000     0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
            0 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 3             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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  7  1  0 176.0321 +C6H8O6 Glucuronidation
100  7  1  0 90 90 CO2 C3H2O2 C2H4O2 C6H6O6 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  5  1  0 72 69 CO2 CHF3 C2H4O2 C4H5O4F3 307.0838 +C10H17N3O6S Glutathione addition
100  5  1  0 71 68 CO2 CN3O H2N3O C2H2N6O4 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  6  1  0 30 28 CO2 CN3O C2H3NF C4H3N4O3F