Mass Formula Description
17.0028 31.9718 89.0263 115.0374 116.0374 1 3 4 5 2 8 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0028 31.9718 0 0 116.0374 1 3 4 5 2 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 3 5 4 2 2 -43.9495 Br -> Cl Bromine to chlorine
6 58.9830 0.0000 17.0028 0 0 0 116.0374 1 3 5 4 2 3 -42.0470 -C3H6 Depropylation
23 62.9779 0.0000 0 0 0 0 0 1 4 3 5 2 3 -42.0106 -C2H2O Deacetylation
6 65.0265 0.0000 0 0 0 0 0 1 4 5 3 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
4 89.0264 89.0263 0 0 0 0 116.0374 5 2 1 4 3 3 -28.0313 -C2H4 loss of ethylene
5 105.0453 0.0000 0 0 0 0 0 5 4 3 1 2 4 -17.9661 Cl -> OH substitution of OH for Cl
100 116.0375 116.0374 0 0 89.0263 0 0 -15.9949 -O Reduction
21 117.0453 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
4 118.0532 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
47 133.0402 133.0402 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
5 136.0096 0.0000 2.0157 +H2 Hydrogenation
7 165.0122 165.0120 4.0313 +2H2 2x Hydrogenation
0 369.0759 369.0757 HO S C3H4NOF C6H5F2 C7H4N2 C16H14N3O2SF3 0.67 22 13.9793 CH2OH -> COOH Oxidation of alcohols
HO S C6H3N C6H5F2 C4H5N2OF C16H14N3O2SF3 0.66 17 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
  17.0028 116.0374 31.9718 89.0263 115.0374 369 31.9898 +O2 2x Oxidation
  17.0028 116.0374 31.9718 0.0000 0.0000 165 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  17.0028 116.0374 0.0000 0.0000 0.0000 133 43.9495 Cl -> Br Chlorine to Bromine substitution
37   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 116.0374 0.0000 0.0000 0.0000 116 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 89.0263 0.0000 89 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 67   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 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  19  7  1 176.0321 +C6H8O6 Glucuronidation
100  20  7  1 0.67 22 HO C7H4N2 S C3H4NOF C6H5F2 C16H14N3O2SF3 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  19  7  1 0.66 17 HO C4H5N2OF S C6H3N C6H5F2 C16H14N3O2SF3 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition