Mass Formula Description
15.0234 15.0234 57.0578 98.0369 204.0646 1 4 5 3 2 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 15.0234 57.0578 98.0369 204.0646 5 4 3 1 2 7 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 57.0578 98.0369 204.0646 -43.9495 Br -> Cl Bromine to chlorine
22 204.0649 204.0646 15.0234 15.0234 0 98.0369 204.0646 -42.0470 -C3H6 Depropylation
14 204.0773 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
27 218.0804 0.0000 15.0234 15.0234 0 0 204.0646 -29.9742 NO2 -> NH2 N-reduction (nitro group)
33 219.0883 219.0880 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
16 231.0882 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
15 232.0960 0.0000 15.0234 0 0 0 204.0646 -15.9949 -O Reduction
20 234.1117 234.1114 0 0 0 0 0 -14.0157 -CH2 Demethylation
42 246.1117 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
10 332.1486 332.1483 0 0 0 0 204.0646 -1.0316 CH4N -> CHO Oxidative Deamination
100 359.1595 359.1593 2.0157 +H2 Hydrogenation
100 374.1828 374.1827 4.0313 +2H2 2x Hydrogenation
0 389.2064 389.2061 CH3 CH3 C3H7N C5H6O2 C9H8N4O2 C19H27N5O4 0.12 174 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 CH3 C3H7N C5H6O2 C9H16OS2 C19H35NO3S2 0.14 89 14.0157 +CH2 Methylation
CH3 CH3 C3H7N C5H6O2 C8H12O6 C18H31NO8 0.34 60 15.9949 +O Oxidation
CH3 CH3 C3H7N C3H4N3O C11H10NO3 C19H27N5O4 0.63 32 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CH3 CH3 C3H7N C3H4N3O C7H14N3S2 C15H31N7OS2 0.63 19 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3 CH3 C3H7N C5H6O2 C7H13N2O3P C17H32N3O5P 0.44 16 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3 CH3 C3H7N C3H4N3O C7H6N7O C15H23N11O2 0.53 13 29.9742 CH3 -> COOH Methyl group oxidation to acid
  15.0234 204.0646 98.0369 15.0234 57.0578 389 31.9898 +O2 2x Oxidation
  0.0000 204.0646 98.0369 15.0234 57.0578 374 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 204.0646 98.0369 0.0000 57.0578 359 42.0470 +C3H6 addition of a propyl group
  15.0234 204.0646 98.0369 15.0234 0.0000 332 43.9495 Cl -> Br Chlorine to Bromine substitution
65   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  15.0234 204.0646 0.0000 15.0234 0.0000 234 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   15.0234 204.0646 0.0000 0.0000 0.0000 219 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  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 204.0646 0.0000 0.0000 0.0000 204 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  3  0 176.0321 +C6H8O6 Glucuronidation
100  23  3  0 0.12 174 CH3 C9H8N4O2 C5H6O2 CH3 C3H7N C19H27N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  23  12  2 0.14 89 CH3 C9H16OS2 C5H6O2 CH3 C3H7N C19H35NO3S2 307.0838 +C10H17N3O6S Glutathione addition
100  20  4  0 0.34 60 CH3 C8H12O6 C5H6O2 CH3 C3H7N C18H31NO8 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  23  3  0 0.63 32 CH3 C11H10NO3 C3H4N3O CH3 C3H7N C19H27N5O4
100  21  11  2 0.63 19 CH3 C7H14N3S2 C3H4N3O CH3 C3H7N C15H31N7OS2
100  20  3  0 0.44 16 CH3 C7H13N2O3P C5H6O2 CH3 C3H7N C17H32N3O5P
100  21  2  0 0.53 13 CH3 C7H6N7O C3H4N3O CH3 C3H7N C15H23N11O2