Mass Formula Description
27.9948 27.9948 70.0416 123.0836 165.0224 2 1 3 5 4 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 2 1 4 5 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 2 3 1 5 4 3 -43.9495 Br -> Cl Bromine to chlorine
24 70.0418 70.0416 27.9948 0 0 0 165.0224 2 5 3 1 4 3 -42.0470 -C3H6 Depropylation
17 98.0367 98.0364 0 0 0 0 165.0224 2 5 4 3 1 4 -42.0106 -C2H2O Deacetylation
13 109.0289 0.0000 0 0 0 0 0 3 1 2 4 5 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
22 126.0316 126.0312 0 0 0 0 0 3 1 2 5 4 2 -28.0313 -C2H4 loss of ethylene
10 134.0241 0.0000 0 0 0 0 0 4 2 3 1 5 2 -17.9661 Cl -> OH substitution of OH for Cl
40 147.0320 0.0000 27.9948 27.9948 70.0416 0 0 -15.9949 -O Reduction
52 160.0398 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
24 165.0226 165.0224 27.9948 0 70.0416 0 0 -2.0157 -H2 Dehydrogenation
100 193.0175 193.0172 0 0 70.0416 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
10 242.1055 0.0000 2.0157 +H2 Hydrogenation
14 270.1004 0.0000 4.0313 +2H2 2x Hydrogenation
0 414.1378 414.1372 CO CO C4H6O C5H11NF2 C6H3NF4 C17H20N2O3F6 1.01 3 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 27.9948 70.0416 165.0224 123.0836 414 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 27.9948 0.0000 165.0224 0.0000 193 43.9495 Cl -> Br Chlorine to Bromine substitution
38   0.0000 0.0000 0.0000 165.0224 0.0000 165 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   27.9948 27.9948 70.0416 0.0000 0.0000 126 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 18   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 27.9948 70.0416 0.0000 0.0000 98 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 70.0416 0.0000 0.0000 70 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  19  2  0 176.0321 +C6H8O6 Glucuronidation
100  20  2  0 1.01 3 CO CO C4H6O C6H3NF4 C5H11NF2 C17H20N2O3F6 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition