Mass Formula Description
33.987 53.0253 54.0508 63.999 1 2 3 4 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 1 3 2 4 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 33.987 53.0253 54.0508 0 3 1 2 4 2 -43.9495 Br -> Cl Bromine to chlorine
25 54.0508 54.0508 0 0 0 0 3 2 1 4 2 -42.0470 -C3H6 Depropylation
7 64.0015 63.9990 0 0 0 0 4 2 3 1 3 -42.0106 -C2H2O Deacetylation
19 70.9866 0.0000 0 53.0253 54.0508 0 4 3 2 1 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
12 80.0651 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
56 82.0804 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
16 97.0915 0.0000 0 0 0 0 -15.9949 -O Reduction
22 107.0761 107.0761 0 0 0 0 -14.0157 -CH2 Demethylation
64 108.0834 0.0000 0 0 0 63.999 -2.0157 -H2 Dehydrogenation
16 132.0634 0.0000 0 0 54.0508 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 141.0631 141.0631 2.0157 +H2 Hydrogenation
13 146.0795 0.0000 4.0313 +2H2 2x Hydrogenation
0 205.0600 205.0621 H2S C3H3N C4H6 CH4OS C8H15NOS2 H2S C3H3N C4H6 CH4OS 1.64 7 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
  33.9870 53.0253 54.0508 63.9990   205 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   33.9870 53.0253 54.0508 0.0000   141 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
45   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 53.0253 54.0508 0.0000   107 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 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 63.9990   64 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 54.0508 0.0000   54 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  11  10  1 176.0321 +C6H8O6 Glucuronidation
100  11  10  1 1.64 7 H2S C3H3N C4H6 CH4OS C8H15NOS2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition