Mass Formula Description
26.0156 27.9948 32.0262 45.0578 128.0624 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 26.0156 27.9948 0 0 128.0624 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
36 55.0423 0.0000 0 27.9948 0 0 128.0624 -42.0470 -C3H6 Depropylation
60 57.0579 0.0000 26.0156 0 0 0 128.0624 -42.0106 -C2H2O Deacetylation
77 71.0735 71.0734 0 0 0 0 128.0624 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 73.0527 73.0526 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
39 97.0891 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
80 115.0997 0.0000 0 27.9948 0 45.0578 0 -15.9949 -O Reduction
26 128.0626 128.0624 26.0156 0 0 45.0578 0 -14.0157 -CH2 Demethylation
78 154.0782 154.0780 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
52 156.0575 156.0572 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
23 164.0626 0.0000 2.0157 +H2 Hydrogenation
50 182.0732 182.0728 4.0313 +2H2 2x Hydrogenation
0 259.1572 259.1568 C2H2 CO CH4O C2H7N C10H8 C16H21NO2 0.09 646 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 27.9948 32.0262 45.0578 128.0624 259 31.9898 +O2 2x Oxidation
  26.0156 27.9948 0.0000 0.0000 128.0624 182 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
  0.0000 27.9948 0.0000 0.0000 128.0624 156 43.9495 Cl -> Br Chlorine to Bromine substitution
36   26.0156 0.0000 0.0000 0.0000 128.0624 154 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 128.0624 128 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 27.9948 0.0000 45.0578 0.0000 73 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 30   26.0156 0.0000 0.0000 45.0578 0.0000 71 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 No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  18  2  0 176.0321 +C6H8O6 Glucuronidation
100  18  2  0 0.09 646 C2H2 CO CH4O C2H7N C10H8 C16H21NO2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition