Mass Formula Description
30.0105 31.0057 83.9533 85.0163 92.0262 1 4 3 5 2 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 4 5 3 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 31.0057 0 0 92.0262 2 5 1 4 3 3 -43.9495 Br -> Cl Bromine to chlorine
6 79.0422 0.0000 30.0105 0 0 0 92.0262 3 1 4 5 2 2 -42.0470 -C3H6 Depropylation
11 83.9534 83.9533 0 0 0 0 0 3 1 4 5 2 3 -42.0106 -C2H2O Deacetylation
1 85.0164 85.0163 0 0 0 0 0 3 1 5 4 2 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
1 92.0263 92.0262 0 0 0 0 0 3 1 5 4 2 3 -28.0313 -C2H4 loss of ethylene
1 94.0419 0.0000 0 0 0 0 0 5 4 3 1 2 4 -17.9661 Cl -> OH substitution of OH for Cl
1 107.0371 0.0000 0 0 0 0 92.0262 -15.9949 -O Reduction
2 109.0292 0.0000 0 0 0 85.0163 0 -14.0157 -CH2 Demethylation
3 118.0419 0.0000 0 0 83.9533 0 0 -2.0157 -H2 Dehydrogenation
100 122.0368 122.0367 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
3 123.0320 123.0319 2.0157 +H2 Hydrogenation
15 152.0348 0.0000 4.0313 +2H2 2x Hydrogenation
0 322.0124 322.0120 CH2O HNO CH2Cl2 C3H3NO2 C6H4O C11H12N2O5Cl2 0.08 162 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
  30.0105 92.0262 83.9533 31.0057 85.0163 322 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 92.0262 0.0000 31.0057 0.0000 123 42.0470 +C3H6 addition of a propyl group
  30.0105 92.0262 0.0000 0.0000 0.0000 122 43.9495 Cl -> Br Chlorine to Bromine substitution
67   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 0.0000 0.0000 0.0000 0.0000 0 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 92.0262 0.0000 0.0000 0.0000 92 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   0.0000 0.0000 0.0000 0.0000 85.0163 85 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 83.9533 0.0000 0.0000 84 107.0041 +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  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  66  8 176.0321 +C6H8O6 Glucuronidation
100  13  66  8 0.08 162 CH2O C6H4O CH2Cl2 HNO C3H3NO2 C11H12N2O5Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition