Mass Formula Description
27.0109 43.9898 225.0764 1 3 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
27.0109 0 225.0764 2 1 3 2 9 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 225.0764 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 -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 0.0000 -2.0157 -H2 Dehydrogenation
1 225.0765 225.0764 -1.0316 CH4N -> CHO Oxidative Deamination
9 232.0812 0.0000 2.0157 +H2 Hydrogenation
100 252.0874 252.0873 4.0313 +2H2 2x Hydrogenation
0 296.0772 296.0771 CHN CO2 C7H16NO5P C9H17N2O7P CHN CO2 C7H16NO5P 0.08 67 13.9793 CH2OH -> COOH Oxidation of alcohols
CHN CO2 C10H7N7 C12H8N8O2 CHN CO2 C10H7N7 0.04 64 14.0157 +CH2 Methylation
CHN CO2 C12H10NF3 C14H11N2O2F3 CHN CO2 C12H10NF3 0.08 44 15.9949 +O Oxidation
CHN CO2 C14H11NO2 C16H12N2O4 CHN CO2 C14H11NO2 0.88 18 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CHN CO2 C9H11N3O4 C11H12N4O6 CHN CO2 C9H11N3O4 0.48 18 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CHN CO2 C6H15N3O4S C8H16N4O6S CHN CO2 C6H15N3O4S 0.68 6 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CHN CO2 C7H13N3OSF2 C9H14N4O3SF2 CHN CO2 C7H13N3OSF2 0.54 4 29.9742 CH3 -> COOH Methyl group oxidation to acid
  27.0109 225.0764 43.9898     296 CHN CO2 C10H12N3SF C12H13N4O2SF CHN CO2 C10H12N3SF 0.91 3 31.9898 +O2 2x Oxidation
  27.0109 225.0764 0.0000     252 CHN CO2 C9H11NOF4 C11H12N2O3F4 CHN CO2 C9H11NOF4 0.44 3 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 42.0470 +C3H6 addition of a propyl group
  0.0000 225.0764 0.0000     225 43.9495 Cl -> Br Chlorine to Bromine substitution
70   0.0000 0.0000 0.0000     0 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 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  2  0 176.0321 +C6H8O6 Glucuronidation
100  11  2  0 0.08 67 CHN C7H16NO5P CO2 C9H17N2O7P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  16  2  0 0.04 64 CHN C10H7N7 CO2 C12H8N8O2 307.0838 +C10H17N3O6S Glutathione addition
100  16  2  0 0.08 44 CHN C12H10NF3 CO2 C14H11N2O2F3 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  18  2  0 0.88 18 CHN C14H11NO2 CO2 C16H12N2O4
100  13  2  0 0.48 18 CHN C9H11N3O4 CO2 C11H12N4O6
100  11  6  1 0.68 6 CHN C6H15N3O4S CO2 C8H16N4O6S
100  12  6  1 0.54 4 CHN C7H13N3OSF2 CO2 C9H14N4O3SF2
100  15  6  1 0.91 3 CHN C10H12N3SF CO2 C12H13N4O2SF
100  13  1  0 0.44 3 CHN C9H11NOF4 CO2 C11H12N2O3F4