Mass Formula Description
27.9948 45.0578 149.0301 192.079 1 4 2 3 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
27.9948 0 149.0301 192.079 2 1 3 4 2 6 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 2 4 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 3 1 2 4 2 -42.0470 -C3H6 Depropylation
5 71.0735 0.0000 0 0 0 0 3 1 4 2 2 -42.0106 -C2H2O Deacetylation
2 108.0035 0.0000 27.9948 0 149.0301 0 4 3 2 1 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 120.0576 0.0000 0 0 149.0301 0 -28.0313 -C2H4 loss of ethylene
5 136.0526 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
21 149.0301 149.0301 0 0 0 0 -15.9949 -O Reduction
100 177.0249 177.0249 0 0 0 0 -14.0157 -CH2 Demethylation
3 190.0329 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
3 309.0825 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
1 311.0982 0.0000 2.0157 +H2 Hydrogenation
7 369.1039 369.1039 4.0313 +2H2 2x Hydrogenation
0 414.1617 414.1617 CO C2H7N C8H7NS C11H12O3 C22H26N2O4S CO C2H7N C8H7NS C11H12O3 0.18 131 13.9793 CH2OH -> COOH Oxidation of alcohols
CO C2H7N C8H7NS C4H12N6OS C15H26N8O2S2 CO C2H7N C8H7NS C4H12N6OS 0.20 14 14.0157 +CH2 Methylation
CO C2H7N C8H7NS C7H8N6O C18H22N8O2S CO C2H7N C8H7NS C7H8N6O 0.80 9 15.9949 +O Oxidation
CO C2H7N C4H7NO5 C11H12O3 C18H26N2O9 CO C2H7N C4H7NO5 C11H12O3 0.71 5 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CO C2H7N C4H7NO5 C4H12N6OS C11H26N8O7S CO C2H7N C4H7NO5 C4H12N6OS 0.74 4 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CO C2H7N C4H7NO5 C7H8N6O C14H22N8O7 CO C2H7N C4H7NO5 C7H8N6O 1.34 3 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  27.9948 149.0301 192.0790 45.0578   414 31.9898 +O2 2x Oxidation
  27.9948 149.0301 192.0790 0.0000   369 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   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 43.9495 Cl -> Br Chlorine to Bromine substitution
57   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  27.9948 149.0301 0.0000 0.0000   177 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 149.0301 0.0000 0.0000   149 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  22  6  0 176.0321 +C6H8O6 Glucuronidation
100  26  9  2 0.18 131 CO C8H7NS C11H12O3 C2H7N C22H26N2O4S 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  21  11  2 0.20 14 CO C8H7NS C4H12N6OS C2H7N C15H26N8O2S2 307.0838 +C10H17N3O6S Glutathione addition
100  23  7  1 0.80 9 CO C8H7NS C7H8N6O C2H7N C18H22N8O2S 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  21  4  1 0.71 5 CO C4H7NO5 C11H12O3 C2H7N C18H26N2O9
100  16  7  1 0.74 4 CO C4H7NO5 C4H12N6OS C2H7N C11H26N8O7S
100  18  3  0 1.34 3 CO C4H7NO5 C7H8N6O C2H7N C14H22N8O7