Mass Formula Description
18.0104 69.0326 69.0326 150.0282 2 1 4 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
18.0104 69.0326 0 150.0282 4 3 1 2 3 8 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 69.0326 150.0282 -43.9495 Br -> Cl Bromine to chlorine
47 69.0328 69.0326 0 0 0 0 -42.0470 -C3H6 Depropylation
31 120.0376 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
47 126.0282 0.0000 18.0104 0 0 150.0282 -29.9742 NO2 -> NH2 N-reduction (nitro group)
58 138.0282 0.0000 0 0 0 150.0282 -28.0313 -C2H4 loss of ethylene
41 140.0438 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
39 150.0282 150.0282 0 0 0 0 -15.9949 -O Reduction
100 168.0388 168.0386 0 0 0 0 -14.0157 -CH2 Demethylation
10 172.0437 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
15 199.0546 0.0000 0 69.0326 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
71 219.0610 219.0608 2.0157 +H2 Hydrogenation
100 237.0715 237.0712 4.0313 +2H2 2x Hydrogenation
0 306.1042 306.1038 H2O C2H3N3 C2H3N3 C4H10N2S2 C8H18N8OS2 H2O C2H3N3 C2H3N3 C4H10N2S2 0.25 43 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C2H3N3 C2H3N3 C9H4F2 C13H12N6OF2 H2O C2H3N3 C2H3N3 C9H4F2 0.15 42 14.0157 +CH2 Methylation
H2O C2H3N3 C2H3N3 C7H6N2S C11H14N8OS H2O C2H3N3 C2H3N3 C7H6N2S 0.85 26 15.9949 +O Oxidation
H2O C2H3N3 C2H3N3 C6H5OF3 C10H13N6O2F3 H2O C2H3N3 C2H3N3 C6H5OF3 0.38 20 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 2 H2O C2H3N3 C2H3N3 C4H2N6O C8H10N12O2 H2O C2H3N3 C2H3N3 C4H2N6O 0.38 14 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 H2O C2H3N3 C2H3N3 C5H11OSP C9H19N6O2SP H2O C2H3N3 C2H3N3 C5H11OSP 0.45 6 28.0313 +C2H4 addition of ethyl 
Delta
 
          S H2O C2H3N3 C2H3N3 C3H6N2O5 C7H14N8O6 H2O C2H3N3 C2H3N3 C3H6N2O5 0.25 5 29.9742 CH3 -> COOH Methyl group oxidation to acid
  69.0326 150.0282 69.0326 18.0104   306 H2O C2H3N3 C2H3N3 C4H7N2OSF C8H15N8O2SF H2O C2H3N3 C2H3N3 C4H7N2OSF 0.58 3 31.9898 +O2 2x Oxidation
  0.0000 150.0282 69.0326 18.0104   237 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   69.0326 150.0282 0.0000 0.0000   219 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
64   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 150.0282 0.0000 18.0104   168 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 150.0282 0.0000 0.0000   150 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 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 69.0326 0.0000   69 162.0164 +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  13  10  1 0.25 43 C2H3N3 C4H10N2S2 C2H3N3 H2O C8H18N8OS2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  16  1  0 0.15 42 C2H3N3 C9H4F2 C2H3N3 H2O C13H12N6OF2 307.0838 +C10H17N3O6S Glutathione addition
100  16  6  1 0.85 26 C2H3N3 C7H6N2S C2H3N3 H2O C11H14N8OS 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  13  1  0 0.38 20 C2H3N3 C6H5OF3 C2H3N3 H2O C10H13N6O2F3
100  13  1  0 0.38 14 C2H3N3 C4H2N6O C2H3N3 H2O C8H10N12O2
100  13  6  1 0.45 6 C2H3N3 C5H11OSP C2H3N3 H2O C9H19N6O2SP
100  11  2  0 0.25 5 C2H3N3 C3H6N2O5 C2H3N3 H2O C7H14N8O6
100  13  6  1 0.58 3 C2H3N3 C4H7N2OSF C2H3N3 H2O C8H15N8O2SF