Mass Formula Description
111.0682 120.0938 122.0368 148.0888 2 1 4 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 2 4 3 1 3 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 111.0682 120.0938 0 148.0888 3 2 1 4 2 -43.9495 Br -> Cl Bromine to chlorine
2 111.0685 111.0682 111.0682 0 0 148.0888 -42.0470 -C3H6 Depropylation
4 146.0732 0.0000 111.0682 120.0938 0 0 -42.0106 -C2H2O Deacetylation
4 148.0889 148.0888 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
3 160.0888 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 171.1048 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
3 184.0888 0.0000 0 0 0 0 -15.9949 -O Reduction
11 189.1154 0.0000 0 0 0 148.0888 -14.0157 -CH2 Demethylation
6 231.1622 231.1620 0 0 0 0 -2.0157 -H2 Dehydrogenation
100 259.1573 259.1570 111.0682 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
65 379.2511 379.2508 2.0157 +H2 Hydrogenation
100 457.2982 0.0000 4.0313 +2H2 2x Hydrogenation
0 501.2879 501.2876 C6H9NO C9H12 C7H6O2 C10H12O C32H39NO4 C6H9NO C9H12 C7H6O2 C10H12O 0.09 353 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
  120.0938 111.0682 148.0888 122.0368   501 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   120.0938 111.0682 148.0888 0.0000   379 42.0470 +C3H6 addition of a propyl group
  0.0000 111.0682 148.0888 0.0000   259 43.9495 Cl -> Br Chlorine to Bromine substitution
69   120.0938 111.0682 0.0000 0.0000   231 57.0215 C2H3NO Glycine conjugate formation
  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 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 148.0888 0.0000   148 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 111.0682 0.0000 0.0000   111 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  36  7  1 176.0321 +C6H8O6 Glucuronidation
100  35  7  1 0.09 353 C9H12 C6H9NO C10H12O C7H6O2 C32H39NO4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition