Mass Formula Description
27.9948 43.0058 64.0312 90.0469 103.0999 1 2 3 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 2 4 3 5 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 27.9948 43.0058 0 90.0469 0 1 2 4 3 5 3 -43.9495 Br -> Cl Bromine to chlorine
4 64.0312 64.0312 0 0 0 0 0 1 2 5 3 4 2 -42.0470 -C3H6 Depropylation
8 78.0469 0.0000 0 0 0 0 0 1 2 5 3 4 3 -42.0106 -C2H2O Deacetylation
100 90.0469 90.0469 0 43.0058 0 90.0469 0 1 2 5 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
14 105.0578 0.0000 0 0 0 0 0 1 3 4 2 5 2 -28.0313 -C2H4 loss of ethylene
5 106.0418 0.0000 0 0 0 0 0 1 3 4 2 5 3 -17.9661 Cl -> OH substitution of OH for Cl
3 115.0421 0.0000 0 0 0 0 0 1 3 5 2 4 2 -15.9949 -O Reduction
18 133.0527 133.0527 0 0 0 90.0469 0 1 3 5 2 4 3 -14.0157 -CH2 Demethylation
3 134.0367 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
3 143.0371 0.0000 0 0 64.0312 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 161.0476 161.0475 2.0157 +H2 Hydrogenation
5 164.0473 0.0000 4.0313 +2H2 2x Hydrogenation
0 328.1787 328.1786 CO CHNO C5H4 C7H6 C5H13NO C19H24N2O3 0.10 788 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 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
  27.9948 43.0058 64.0312 90.0469 103.0999 328 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   27.9948 43.0058 0.0000 90.0469 0.0000 161 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
48   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 43.0058 0.0000 90.0469 0.0000 133 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 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 11   0.0000 0.0000 0.0000 90.0469 0.0000 90 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 64.0312 0.0000 0.0000 64 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  22  3  0 176.0321 +C6H8O6 Glucuronidation
100  21  3  0 0.10 788 CO CHNO C5H4 C7H6 C5H13NO C19H24N2O3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition