Mass Formula Description
20.0062 20.0062 43.9898 212.0749 4 3 1 2 3 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
20.0062 20.0062 0 212.0749 5 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 20.0062 0 0 212.0749 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 212.0749 -42.0106 -C2H2O Deacetylation
0.0000 -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
0.0000 -14.0157 -CH2 Demethylation
2 212.0750 212.0749 -2.0157 -H2 Dehydrogenation
1 225.0765 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
9 232.0812 232.0811 2.0157 +H2 Hydrogenation
100 252.0874 252.0873 4.0313 +2H2 2x Hydrogenation
0 296.0772 296.0771 HF HF CO2 C13H9N2F C14H11N2O2F3 HF HF CO2 C13H9N2F 0.04 213 13.9793 CH2OH -> COOH Oxidation of alcohols
HF HF CO2 C8H12N4OS C9H14N4O3SF2 HF HF CO2 C8H12N4OS 0.41 33 14.0157 +CH2 Methylation
HF HF CO2 C10H10N2OF2 C11H12N2O3F4 HF HF CO2 C10H10N2OF2 0.34 22 15.9949 +O Oxidation
HF HF CO2 C14H13P C15H15O2PF2 HF HF CO2 C14H13P 0.16 21 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments HF HF CO2 C7H11N2O2F3 C8H13N2O4F5 HF HF CO2 C7H11N2O2F3 0.61 9 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
  43.9898 212.0749 20.0062 20.0062   296 31.9898 +O2 2x Oxidation
  0.0000 212.0749 20.0062 20.0062   252 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 212.0749 0.0000 20.0062   232 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
80   0.0000 212.0749 0.0000 0.0000   212 57.0215 C2H3NO Glycine conjugate formation
            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 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 Avg SubFrag MassError Relative Feasibility All Connected to White SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  2  0 176.0321 +C6H8O6 Glucuronidation
100  16  2  0 0.04 213 CO2 C13H9N2F HF HF C14H11N2O2F3 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  12  6  1 0.41 33 CO2 C8H12N4OS HF HF C9H14N4O3SF2 307.0838 +C10H17N3O6S Glutathione addition
100  13  1  0 0.34 22 CO2 C10H10N2OF2 HF HF C11H12N2O3F4 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  17  2  0 0.16 21 CO2 C14H13P HF HF C15H15O2PF2
100  10  1  0 0.61 9 CO2 C7H11N2O2F3 HF HF C8H13N2O4F5