Mass Formula Description
18.01 83.0742 108.0375 115.0421 1 4 2 3 2 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 83.0742 108.0375 115.0421 1 4 3 2 2 6 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 4 3 1 2 3 -43.9495 Br -> Cl Bromine to chlorine
5 57.0578 0.0000 0 0 0 0 4 3 2 1 3 -42.0470 -C3H6 Depropylation
100 108.0375 108.0375 18.01 0 108.0375 115.0421 -42.0106 -C2H2O Deacetylation
14 115.0421 115.0421 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
5 155.0734 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
11 165.0577 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
6 220.0562 0.0000 0 0 0 0 -15.9949 -O Reduction
19 233.0640 0.0000 0 0 0 115.0421 -14.0157 -CH2 Demethylation
8 241.0890 241.0896 0 0 108.0375 0 -2.0157 -H2 Dehydrogenation
12 246.0717 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
61 261.0952 0.0000 2.0157 +H2 Hydrogenation
5 306.1531 306.1538 4.0313 +2H2 2x Hydrogenation
0 324.1640 324.1638 H2O C5H9N C7H5F C8H5N C20H21N2OF H2O C5H9N C7H5F C8H5N 0.34 44 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C5H9N C2H8N2OS C8H5N C15H24N4O2S H2O C5H9N C2H8N2OS C8H5N 0.76 25 14.0157 +CH2 Methylation
H2O C5H9N C7H5F C5H6NOF C17H22N2O2F2 H2O C5H9N C7H5F C5H6NOF 0.64 18 15.9949 +O Oxidation
H2O C5H9N C4H6OF2 C8H5N C17H22N2O2F2 H2O C5H9N C4H6OF2 C8H5N 0.62 14 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 H2O C5H9N C2H8N2OS C5H6NOF C12H25N4O3SF H2O C5H9N C2H8N2OS C5H6NOF 1.06 11 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 H2O C5H9N C4H6OF2 C5H6NOF C14H23N2O3F3 H2O C5H9N C4H6OF2 C5H6NOF 0.92 9 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  18.0100 108.0375 115.0421 83.0742   324 31.9898 +O2 2x Oxidation
  0.0000 108.0375 115.0421 83.0742   306 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 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
50   18.0100 108.0375 115.0421 0.0000   241 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 115.0421 0.0000   115 90.0470 C7H6 Benzyl group addition
  0.0000 108.0375 0.0000 0.0000   108 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  20  2  0 176.0321 +C6H8O6 Glucuronidation
100  23  3  0 0.34 44 H2O C7H5F C8H5N C5H9N C20H21N2OF 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  18  7  1 0.76 25 H2O C2H8N2OS C8H5N C5H9N C15H24N4O2S 307.0838 +C10H17N3O6S Glutathione addition
100  19  2  0 0.64 18 H2O C7H5F C5H6NOF C5H9N C17H22N2O2F2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  20  2  0 0.62 14 H2O C4H6OF2 C8H5N C5H9N C17H22N2O2F2
100  16  6  1 1.06 11 H2O C2H8N2OS C5H6NOF C5H9N C12H25N4O3SF
100  16  2  0 0.92 9 H2O C4H6OF2 C5H6NOF C5H9N C14H23N2O3F3