Mass Formula Description
35.977 43.006 56.0626 69.0569 139.9662 1 3 4 5 2 8 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 35.977 43.006 0 0 139.9662 1 3 4 5 2 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 3 5 4 2 2 -43.9495 Br -> Cl Bromine to chlorine
14 56.0626 56.0626 0 43.006 0 0 139.9662 1 3 5 4 2 3 -42.0470 -C3H6 Depropylation
6 111.9716 0.0000 35.977 0 0 0 139.9662 1 4 3 5 2 3 -42.0106 -C2H2O Deacetylation
8 127.9904 0.0000 0 0 0 0 0 1 4 5 3 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
12 139.9666 139.9662 0 0 0 0 0 5 2 1 4 3 3 -28.0313 -C2H4 loss of ethylene
30 147.9484 0.0000 0 0 0 0 0 5 4 3 1 2 4 -17.9661 Cl -> OH substitution of OH for Cl
7 154.9775 0.0000 0 0 0 0 139.9662 -15.9949 -O Reduction
11 172.9436 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
90 175.9434 175.9432 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
13 182.9725 182.9722 0 0 56.0626 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 183.9803 0.0000 2.0157 +H2 Hydrogenation
4 218.9499 218.9492 4.0313 +2H2 2x Hydrogenation
0 344.0694 344.0687 HCl CHNO C4H8 C4H7N C6HO2Cl C15H18N2O3Cl2 0.35 61 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
  35.9770 139.9662 43.0060 56.0626 69.0569 344 31.9898 +O2 2x Oxidation
  35.9770 139.9662 43.0060 0.0000 0.0000 219 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  0.0000 139.9662 43.0060 0.0000 0.0000 183 43.9495 Cl -> Br Chlorine to Bromine substitution
37   35.9770 139.9662 0.0000 0.0000 0.0000 176 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 139.9662 0.0000 0.0000 0.0000 140 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 8   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 56.0626 0.0000 56 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  17  66  11 176.0321 +C6H8O6 Glucuronidation
100  17  66  11 0.35 61 HCl C6HO2Cl CHNO C4H8 C4H7N C15H18N2O3Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition