Mass Formula Description
18.0104 42.0468 42.0468 55.0422 102.0106 1 4 3 2 5 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 18.0104 0 42.0468 55.0422 102.0106 1 4 5 2 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 2 5 1 3 4 3 -43.9495 Br -> Cl Bromine to chlorine
3 55.0423 55.0422 0 0 0 0 0 3 1 4 2 5 2 -42.0470 -C3H6 Depropylation
21 57.0579 0.0000 0 0 0 0 0 3 1 4 2 5 3 -42.0106 -C2H2O Deacetylation
34 71.0734 0.0000 18.0104 42.0468 0 55.0422 0 3 1 5 2 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
31 73.0527 73.0526 0 42.0468 0 55.0422 0 3 1 5 2 4 3 -28.0313 -C2H4 loss of ethylene
14 85.0891 0.0000 0 0 0 0 0 5 4 3 2 1 4 -17.9661 Cl -> OH substitution of OH for Cl
38 97.0891 97.0890 18.0104 0 0 55.0422 0 -15.9949 -O Reduction
100 115.0996 115.0994 0 0 0 0 0 -14.0157 -CH2 Demethylation
7 154.0782 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
31 156.0574 0.0000 0 0 0 55.0422 0 -1.0316 CH4N -> CHO Oxidative Deamination
72 182.0731 0.0000 2.0157 +H2 Hydrogenation
17 217.1102 217.1100 4.0313 +2H2 2x Hydrogenation
0 259.1571 259.1568 H2O C3H6 C3H6 C3H5N C7H2O C16H21NO2 0.10 714 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
  18.0104 55.0422 42.0468 42.0468 102.0106 259 31.9898 +O2 2x Oxidation
  18.0104 55.0422 42.0468 0.0000 102.0106 217 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
56   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  18.0104 55.0422 0.0000 42.0468 0.0000 115 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 55.0422 0.0000 42.0468 0.0000 97 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   18.0104 55.0422 0.0000 0.0000 0.0000 73 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 9   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 55.0422 0.0000 0.0000 0.0000 55 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  18  2  0 176.0321 +C6H8O6 Glucuronidation
100  18  2  0 0.10 714 H2O C3H5N C3H6 C3H6 C7H2O C16H21NO2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition