Mass Formula Description
28.0312 57.0214 159.0342 170.0366 1 3 4 2 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 28.0312 57.0214 0 170.0366 3 1 4 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 4 3 1 2 3 -43.9495 Br -> Cl Bromine to chlorine
1 142.0418 0.0000 0 57.0214 0 170.0366 -42.0470 -C3H6 Depropylation
2 156.0575 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
2 168.0576 0.0000 28.0312 0 0 170.0366 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 170.0367 170.0366 0 0 0 0 -28.0313 -C2H4 loss of ethylene
21 180.0574 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
5 181.0527 0.0000 0 0 0 170.0366 -15.9949 -O Reduction
51 198.0680 198.0678 0 0 0 0 -14.0157 -CH2 Demethylation
2 209.0714 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
3 227.0582 227.0580 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
2 238.1106 0.0000 2.0157 +H2 Hydrogenation
5 255.0895 255.0892 4.0313 +2H2 2x Hydrogenation
0 414.1249 414.1234 C2H4 C2H3NO C6H9NO2S C11H6O2 C21H22N2O5S C2H4 C2H3NO C6H9NO2S C11H6O2 0.40 67 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
  28.0312 170.0366 57.0214 159.0342   414 31.9898 +O2 2x Oxidation
  28.0312 170.0366 57.0214 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 170.0366 57.0214 0.0000   227 43.9495 Cl -> Br Chlorine to Bromine substitution
56   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  28.0312 170.0366 0.0000 0.0000   198 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 170.0366 0.0000 0.0000   170 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  25  8  1 176.0321 +C6H8O6 Glucuronidation
100  25  8  2 0.40 67 C2H4 C11H6O2 C2H3NO C6H9NO2S C21H22N2O5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition