Mass Formula Description
27.9948 31.0422 32.0266 90.047 122.0366 1 3 4 2 5 3 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
27.9948 31.0422 0 90.047 122.0366 2 4 1 3 5 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 27.9948 31.0422 32.0266 90.047 0 5 2 1 3 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 31.0422 0 0 122.0366 -42.0470 -C3H6 Depropylation
11 81.0580 0.0000 27.9948 31.0422 0 90.047 0 -42.0106 -C2H2O Deacetylation
1 90.0471 90.0470 0 31.0422 0 90.047 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
10 104.0263 0.0000 27.9948 0 0 90.047 0 -28.0313 -C2H4 loss of ethylene
3 107.0736 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
3 118.0420 118.0418 0 0 0 0 0 -15.9949 -O Reduction
1 121.0893 121.0892 0 0 0 90.047 0 -14.0157 -CH2 Demethylation
7 149.0842 149.0840 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
1 153.0790 153.0788 -1.0316 CH4N -> CHO Oxidative Deamination
100 181.1105 181.1106 2.0157 +H2 Hydrogenation
1 271.1207 271.1206 4.0313 +2H2 2x Hydrogenation
0 303.1475 303.1472 CO CH5N CH4O C7H6 C7H6O2 C17H21NO4 0.15 420 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 2 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
  32.0266 27.9948 90.0470 31.0422 122.0366 303 31.9898 +O2 2x Oxidation
  0.0000 27.9948 90.0470 31.0422 122.0366 271 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   32.0266 27.9948 90.0470 31.0422 0.0000 181 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 31.0422 122.0366 153 43.9495 Cl -> Br Chlorine to Bromine substitution
67   0.0000 27.9948 90.0470 31.0422 0.0000 149 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 90.0470 31.0422 0.0000 121 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 27.9948 90.0470 0.0000 0.0000 118 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)
  0.0000 0.0000 90.0470 0.0000 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
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  2  0 176.0321 +C6H8O6 Glucuronidation
100  19  3  0 0.15 420 CH4O CO C7H6 CH5N C7H6O2 C17H21NO4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition