Mass Formula Description
26.0156 27.995 38.0158 43.9898 52.031 1 3 2 5 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 26.0156 27.995 38.0158 0 52.031 1 4 2 5 3 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 26.0156 0 38.0158 0 52.031 1 4 2 5 3 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 1 5 2 4 3 3 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 0 2 1 3 4 5 3 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 0 2 1 3 5 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
36 52.0313 52.0310 0 0 38.0158 0 52.031 3 1 2 5 4 3 -28.0313 -C2H4 loss of ethylene
52 64.0312 64.0314 26.0156 0 38.0158 0 0 3 2 4 1 5 2 -17.9661 Cl -> OH substitution of OH for Cl
74 90.0470 90.0468 0 0 0 0 52.031 3 5 2 1 4 3 -15.9949 -O Reduction
43 94.0419 0.0000 4 1 3 5 2 2 -14.0157 -CH2 Demethylation
53 102.0470 0.0000 -2.0157 -H2 Dehydrogenation
39 104.0622 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
100 116.0625 116.0624 2.0157 +H2 Hydrogenation
93 144.0575 144.0574 4.0313 +2H2 2x Hydrogenation
0 188.0473 188.0472 C2H2 CO C3H2 CO2 C4H4 C11H8O3 0.12 533 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
  26.0156 38.0158 27.9950 52.0310 43.9898 188 31.9898 +O2 2x Oxidation
  26.0156 38.0158 27.9950 52.0310 0.0000 144 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   26.0156 38.0158 0.0000 52.0310 0.0000 116 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
69   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 38.0158 0.0000 52.0310 0.0000 90 79.9568 +SO3 Sulfate ester formation
  26.0156 38.0158 0.0000 0.0000 0.0000 64 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 52.0310 0.0000 52 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1             0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  12  1  0 176.0321 +C6H8O6 Glucuronidation
100  12  1  0 0.12 533 C2H2 C3H2 CO C4H4 CO2 C11H8O3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition