Mass Formula Description
32.0266 32.0266 68.0262 81.058 90.0104 1 4 2 3 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 32.0266 68.0262 81.058 90.0104 1 4 3 2 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 32.0266 0 68.0262 81.058 0 1 5 2 3 4 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 1 5 2 3 4 3 -42.0470 -C3H6 Depropylation
11 81.0580 81.0580 0 0 68.0262 81.058 0 1 5 2 4 3 3 -42.0106 -C2H2O Deacetylation
1 90.0471 0.0000 0 0 0 0 0 1 5 3 2 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
10 104.0263 0.0000 0 0 0 0 0 1 5 3 2 4 3 -28.0313 -C2H4 loss of ethylene
3 107.0736 0.0000 0 0 0 0 0 1 5 4 2 3 3 -17.9661 Cl -> OH substitution of OH for Cl
3 118.0420 0.0000 0 0 0 0 0 5 1 2 3 4 3 -15.9949 -O Reduction
1 121.0893 0.0000 0 0 0 0 0 5 1 3 2 4 3 -14.0157 -CH2 Demethylation
7 149.0842 149.0842 0 0 0 81.058 0 -2.0157 -H2 Dehydrogenation
1 153.0790 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
100 181.1105 181.1108 2.0157 +H2 Hydrogenation
1 271.1207 271.1212 4.0313 +2H2 2x Hydrogenation
0 303.1475 303.1478 CH4O CH4O C4H4O C5H7N C6H2O C17H21NO4 0.22 342 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
  32.0266 68.0262 81.0580 32.0266 90.0104 303 31.9898 +O2 2x Oxidation
  0.0000 68.0262 81.0580 32.0266 90.0104 271 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   32.0266 68.0262 81.0580 0.0000 0.0000 181 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
63   0.0000 68.0262 81.0580 0.0000 0.0000 149 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)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 81.0580 0.0000 0.0000 81 107.0041 +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  15  2  0 176.0321 +C6H8O6 Glucuronidation
100  19  3  0 0.22 342 CH4O C4H4O C5H7N CH4O C6H2O C17H21NO4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition