Mass Formula Description
18.0104 69.0326 69.0326 71.011 79.0172 1 4 5 2 3 6 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
18.0104 0 69.0326 71.011 79.0172 1 5 4 3 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 69.0326 0 71.011 79.0172 3 1 5 2 4 3 -43.9495 Br -> Cl Bromine to chlorine
47 69.0328 69.0326 0 0 0 0 0 4 1 5 2 3 2 -42.0470 -C3H6 Depropylation
31 120.0376 0.0000 0 0 0 0 0 5 1 4 2 3 3 -42.0106 -C2H2O Deacetylation
47 126.0282 0.0000 18.0104 0 0 71.011 79.0172 5 4 3 2 1 4 -29.9742 NO2 -> NH2 N-reduction (nitro group)
58 138.0282 0.0000 0 0 0 71.011 79.0172 -28.0313 -C2H4 loss of ethylene
41 140.0438 140.0436 0 69.0326 0 71.011 0 -17.9661 Cl -> OH substitution of OH for Cl
39 150.0282 150.0282 0 0 0 0 0 -15.9949 -O Reduction
100 168.0388 168.0386 0 0 0 0 0 -14.0157 -CH2 Demethylation
10 172.0437 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
15 199.0546 0.0000 0 69.0326 0 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 CHN3O C3HN3 C8H10N12O2 0.33 46 13.9793 CH2OH -> COOH Oxidation of alcohols
14.0157 +CH2 Methylation
15.9949 +O Oxidation
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
  18.0104 71.0110 79.0172 69.0326 69.0326 306 31.9898 +O2 2x Oxidation
  18.0104 71.0110 79.0172 0.0000 69.0326 237 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 71.0110 79.0172 69.0326 0.0000 219 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
66   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  18.0104 71.0110 79.0172 0.0000 0.0000 168 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 71.0110 79.0172 0.0000 0.0000 150 79.9568 +SO3 Sulfate ester formation
  0.0000 71.0110 0.0000 69.0326 0.0000 140 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 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, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  2  0 176.0321 +C6H8O6 Glucuronidation
100  13  1  0 0.33 46 H2O CHN3O C3HN3 C2H3N3 C2H3N3 C8H10N12O2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition