Mass Formula Description
18.0104 27.0109 64.9694 66.0344 91.0422 1 4 3 5 2 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 18.0104 0 64.9694 66.0344 91.0422 1 5 3 4 2 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 64.9694 66.0344 91.0422 1 5 3 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
12 64.9697 64.9694 0 0 0 0 0 1 5 4 3 2 3 -42.0470 -C3H6 Depropylation
2 78.9728 0.0000 0 0 0 0 0 2 1 4 5 3 2 -42.0106 -C2H2O Deacetylation
3 80.9884 0.0000 0 0 64.9694 0 91.0422 3 5 1 4 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 93.0579 0.0000 18.0104 0 0 0 91.0422 5 1 2 4 3 3 -28.0313 -C2H4 loss of ethylene
5 108.0449 0.0000 0 0 0 0 0 5 4 3 1 2 4 -17.9661 Cl -> OH substitution of OH for Cl
10 109.0528 109.0526 0 0 0 0 0 -15.9949 -O Reduction
3 156.0119 156.0116 0 0 0 0 0 -14.0157 -CH2 Demethylation
39 157.0198 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
100 172.0307 0.0000 0 0 64.9694 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 222.0464 222.0460 2.0157 +H2 Hydrogenation
43 240.0569 240.0564 4.0313 +2H2 2x Hydrogenation
0 267.0678 267.0673 H2O CHN HO2S C4H4N C6H5N C11H13N3O3S 0.10 440 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 91.0422 64.9694 27.0109 66.0344 267 31.9898 +O2 2x Oxidation
  18.0104 91.0422 64.9694 0.0000 66.0344 240 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 91.0422 64.9694 0.0000 66.0344 222 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
47   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 91.0422 64.9694 0.0000 0.0000 156 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  18.0104 91.0422 0.0000 0.0000 0.0000 109 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 0.0000 0.0000 0.0000 0.0000 0 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 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 64.9694 0.0000 0.0000 65 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  14  6  1 176.0321 +C6H8O6 Glucuronidation
100  14  6  1 0.10 440 H2O C6H5N HO2S CHN C4H4N C11H13N3O3S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition