Mass Formula Description
17.0265 28.0312 68.0626 90.0469 106.0418 1 3 2 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 3 2 5 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 4 2 3 5 2 -43.9495 Br -> Cl Bromine to chlorine
12 68.0626 68.0626 0 0 0 0 0 1 4 2 5 3 2 -42.0470 -C3H6 Depropylation
9 69.0578 0.0000 0 28.0312 0 90.0469 0 1 5 2 3 4 3 -42.0106 -C2H2O Deacetylation
55 83.0735 0.0000 0 0 0 0 106.0418 1 5 2 4 3 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
21 84.0813 0.0000 0 0 0 90.0469 0 2 3 1 4 5 2 -28.0313 -C2H4 loss of ethylene
28 85.0891 85.0891 17.0265 0 68.0626 0 0 2 3 1 5 4 3 -17.9661 Cl -> OH substitution of OH for Cl
88 90.0469 90.0469 0 0 0 0 0 2 4 1 3 5 2 -15.9949 -O Reduction
16 106.0418 106.0418 0 0 0 0 0 2 4 1 5 3 2 -14.0157 -CH2 Demethylation
7 118.0782 118.0781 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
100 125.1204 0.0000 0 0 68.0626 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
7 164.0626 0.0000 2.0157 +H2 Hydrogenation
9 182.0732 0.0000 4.0313 +2H2 2x Hydrogenation
0 309.2092 309.2090 H3N C2H4 C5H8 C7H6 C7H6O C21H27NO 0.07 766 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
  17.0265 68.0626 28.0312 90.0469 106.0418 309 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
50   0.0000 0.0000 28.0312 90.0469 0.0000 118 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 106.0418 106 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 90.0469 0.0000 90 79.9568 +SO3 Sulfate ester formation
  17.0265 68.0626 0.0000 0.0000 0.0000 85 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 7   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 68.0626 0.0000 0.0000 0.0000 68 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  3  0 176.0321 +C6H8O6 Glucuronidation
100  24  3  0 0.07 766 H3N C5H8 C2H4 C7H6 C7H6O C21H27NO 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition