Mass Formula Description
17.0266 48.0034 61.9557 70.0783 106.0418 1 2 3 5 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0266 48.0034 61.9557 0 106.0418 1 2 4 5 3 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 48.0034 61.9557 0 106.0418 1 2 4 5 3 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 1 2 5 4 3 3 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 0 1 3 2 4 5 3 -42.0106 -C2H2O Deacetylation
0.0000 0 48.0034 0 0 106.0418 1 3 2 5 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 59.0735 0.0000 0 0 0 0 0 1 3 4 5 2 2 -28.0313 -C2H4 loss of ethylene
2 106.0418 106.0418 0 0 0 0 106.0418 1 3 4 5 2 3 -17.9661 Cl -> OH substitution of OH for Cl
3 152.0296 0.0000 0 0 0 0 0 1 3 5 4 2 3 -15.9949 -O Reduction
5 154.0452 154.0452 1 4 2 5 3 2 -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 CH4S H-1O2P C5H10 C7H6O C13H22NO3SP 0.05 501 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
  17.0266 48.0034 61.9557 106.0418 70.0783 303 31.9898 +O2 2x Oxidation
  17.0266 48.0034 61.9557 106.0418 0.0000 233 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 48.0034 61.9557 106.0418 0.0000 216 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 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 48.0034 0.0000 106.0418 0.0000 154 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 106.0418 0.0000 106 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 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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  6  1 176.0321 +C6H8O6 Glucuronidation
100  16  6  1 0.05 501 H3N CH4S H-1O2P C7H6O C5H10 C13H22NO3SP 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition