Mass Formula Description
18.0104 18.0104 18.0104 160.089 160.089 1 3 5 2 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 18.0104 18.0104 160.089 160.089 1 3 5 4 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 18.0104 0 0 160.089 160.089 1 4 5 2 3 2 -43.9495 Br -> Cl Bromine to chlorine
12 134.0733 0.0000 0 0 0 160.089 160.089 1 4 5 2 3 3 -42.0470 -C3H6 Depropylation
20 160.0888 160.0890 0 0 0 0 0 1 4 5 3 2 2 -42.0106 -C2H2O Deacetylation
9 184.0891 0.0000 0 0 0 0 0 1 4 5 3 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 186.1047 0.0000 0 0 0 0 0 1 5 3 2 4 3 -28.0313 -C2H4 loss of ethylene
13 252.1514 0.0000 0 0 0 0 0 1 5 3 4 2 3 -17.9661 Cl -> OH substitution of OH for Cl
13 278.1674 0.0000 0 0 0 0 0 1 5 4 2 3 2 -15.9949 -O Reduction
10 292.1826 0.0000 0 0 0 0 0 1 5 4 2 3 3 -14.0157 -CH2 Demethylation
13 302.1671 0.0000 0 0 0 160.089 0 -2.0157 -H2 Dehydrogenation
35 320.1778 320.1780 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
59 338.1883 338.1884 2.0157 +H2 Hydrogenation
100 356.1990 356.1988 4.0313 +2H2 2x Hydrogenation
0 374.2093 374.2092 H2O H2O H2O C11H12O C11H12O C22H30O5 0.17 324 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
  18.0104 160.0890 18.0104 160.0890 18.0104 374 31.9898 +O2 2x Oxidation
  0.0000 160.0890 18.0104 160.0890 18.0104 356 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   18.0104 160.0890 0.0000 160.0890 0.0000 338 42.0470 +C3H6 addition of a propyl group
  0.0000 160.0890 0.0000 160.0890 0.0000 320 43.9495 Cl -> Br Chlorine to Bromine substitution
60   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 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 160.0890 0.0000 0.0000 0.0000 160 107.0041 +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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  24  4  0 176.0321 +C6H8O6 Glucuronidation
100  24  4  0 0.17 324 H2O C11H12O H2O C11H12O H2O C22H30O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition