Mass Formula Description
69.0326 114.0284 123.0434 1 3 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 2 1 3 2 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 69.0326 0 123.0434 -42.0470 -C3H6 Depropylation
0.0000 0 0 123.0434 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 0 0 0 -28.0313 -C2H4 loss of ethylene
87 69.0328 69.0326 69.0326 0 0 -17.9661 Cl -> OH substitution of OH for Cl
4 95.0485 0.0000 -15.9949 -O Reduction
9 109.0277 0.0000 -14.0157 -CH2 Demethylation
12 123.0435 123.0434 -2.0157 -H2 Dehydrogenation
100 192.0762 192.0760 -1.0316 CH4N -> CHO Oxidative Deamination
1 203.0500 0.0000 2.0157 +H2 Hydrogenation
1 223.0567 0.0000 4.0313 +2H2 2x Hydrogenation
0 306.1044 306.1044 C2H3N3 C6H4F2 C5H5N3O C13H12N6OF2 C2H3N3 C6H4F2 C5H5N3O 0.19 31 13.9793 CH2OH -> COOH Oxidation of alcohols
C2H3N3 C3H5OF3 C5H5N3O C10H13N6O2F3 C2H3N3 C3H5OF3 C5H5N3O 0.37 13 14.0157 +CH2 Methylation
C2H3N3 C6H4F2 C3H10NO2P C11H17N4O2PF2 C2H3N3 C6H4F2 C3H10NO2P 0.69 5 15.9949 +O Oxidation
C2H3N3 C3H5OF3 C3H10NO2P C8H18N4O3PF3 C2H3N3 C3H5OF3 C3H10NO2P 0.87 4 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
  69.0326 123.0434 114.0284     306 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 42.0470 +C3H6 addition of a propyl group
  69.0326 123.0434 0.0000     192 43.9495 Cl -> Br Chlorine to Bromine substitution
82   0.0000 123.0434 0.0000     123 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000     0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000     0 79.9568 +SO3 Sulfate ester formation
  69.0326 0.0000 0.0000     69 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 Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  1  0 176.0321 +C6H8O6 Glucuronidation
100  16  1  0 0.19 31 C2H3N3 C5H5N3O C6H4F2 C13H12N6OF2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  13  1  0 0.37 13 C2H3N3 C5H5N3O C3H5OF3 C10H13N6O2F3 307.0838 +C10H17N3O6S Glutathione addition
100  14  1  0 0.69 5 C2H3N3 C3H10NO2P C6H4F2 C11H17N4O2PF2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  10  1  0 0.87 4 C2H3N3 C3H10NO2P C3H5OF3 C8H18N4O3PF3