Mass Formula Description
17.0266 61.9557 70.0783 154.0452 1 2 4 3 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0266 61.9557 0 154.0452 1 3 4 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 61.9557 0 154.0452 2 3 1 4 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 3 1 4 2 2 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 4 2 3 1 3 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 154.0452 4 3 1 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 59.0735 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 106.0418 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
3 152.0296 0.0000 0 0 0 0 -15.9949 -O Reduction
5 154.0452 154.0452 -14.0157 -CH2 Demethylation
1 167.9798 0.0000 -2.0157 -H2 Dehydrogenation
11 200.9775 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
100 216.0009 216.0009 2.0157 +H2 Hydrogenation
7 233.0275 233.0275 4.0313 +2H2 2x Hydrogenation
0 303.1058 303.1058 H3N H-1O2P C5H10 C8H10OS C13H22NO3SP H3N H-1O2P C5H10 C8H10OS 0.06 229 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
  17.0266 61.9557 154.0452 70.0783   303 31.9898 +O2 2x Oxidation
  17.0266 61.9557 154.0452 0.0000   233 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 61.9557 154.0452 0.0000   216 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
60   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 154.0452 0.0000   154 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)
partition number 8             0 90.0470 C7H6 Benzyl group addition
            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  16  6  1 176.0321 +C6H8O6 Glucuronidation
100  16  6  1 0.06 229 H3N H-1O2P C8H10OS C5H10 C13H22NO3SP 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition