Mass Formula Description
27.9948 27.9948 66.0468 160.9798 1 4 3 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 27.9948 0 66.0468 160.9798 4 3 2 1 3 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
4 66.0469 66.0468 0 0 66.0468 160.9798 -42.0470 -C3H6 Depropylation
2 68.0625 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
9 94.0418 94.0416 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
7 112.0524 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 184.9799 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
2 210.9956 0.0000 0 0 0 0 -15.9949 -O Reduction
1 212.9746 0.0000 0 27.9948 66.0468 0 -14.0157 -CH2 Demethylation
1 213.0112 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
6 227.0268 227.0266 0 0 66.0468 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 237.0112 0.0000 2.0157 +H2 Hydrogenation
100 255.0218 255.0214 4.0313 +2H2 2x Hydrogenation
0 283.0167 283.0162 CO CO C5H6 C6H5NCl2 C13H11NO2Cl2 CO CO C5H6 C6H5NCl2 0.14 66 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
  27.9948 160.9798 66.0468 27.9948   283 31.9898 +O2 2x Oxidation
  27.9948 160.9798 66.0468 0.0000   255 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000   0 42.0470 +C3H6 addition of a propyl group
  0.0000 160.9798 66.0468 0.0000   227 43.9495 Cl -> Br Chlorine to Bromine substitution
65   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  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 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 50   0.0000 0.0000 66.0468 27.9948   94 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 66.0468 0.0000   66 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  15  65  9 176.0321 +C6H8O6 Glucuronidation
100  15  65  9 0.14 66 CO C6H5NCl2 C5H6 CO C13H11NO2Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition