Mass Formula Description
15.0234 15.0234 27.0108 128.0712 204.0772 1 4 2 5 3 6 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 15.0234 27.0108 128.0712 204.0772 1 5 2 4 3 6 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 27.0108 128.0712 204.0772 1 5 3 4 2 3 -43.9495 Br -> Cl Bromine to chlorine
22 204.0649 0.0000 0 0 0 128.0712 204.0772 1 5 4 3 2 3 -42.0470 -C3H6 Depropylation
14 204.0773 204.0772 15.0234 0 27.0108 0 204.0772 5 1 3 4 2 3 -42.0106 -C2H2O Deacetylation
27 218.0804 0.0000 0 0 0 0 0 5 4 3 1 2 4 -29.9742 NO2 -> NH2 N-reduction (nitro group)
33 219.0883 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
16 231.0882 231.0880 0 0 27.0108 0 204.0772 -17.9661 Cl -> OH substitution of OH for Cl
15 232.0960 0.0000 0 0 0 0 0 -15.9949 -O Reduction
20 234.1117 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
42 246.1117 246.1114 0 0 0 0 204.0772 -2.0157 -H2 Dehydrogenation
10 332.1486 332.1484 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 359.1595 359.1592 2.0157 +H2 Hydrogenation
100 374.1828 374.1826 4.0313 +2H2 2x Hydrogenation
0 389.2064 389.2060 CH3 CH3 CHN C6H10NO2 C10H10N3O2 C19H27N5O4 0.10 191 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 CH3 CHN C4H8N4O C12H12O3 C19H27N5O4 0.59 34 14.0157 +CH2 Methylation
CH3 CH3 CHN C4H8N4O C8H16N2S2 C15H31N7OS2 0.63 27 15.9949 +O Oxidation
CH3 CH3 CHN C4H8N4O C8H8N6O C15H23N11O2 0.53 26 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CH3 CH3 CHN C6H10NO2 C8H15NO3P C17H32N3O5P 0.42 26 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3 CH3 CHN C4H8N4O C5H12N6OS C12H27N11O2S 0.77 8 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  15.0234 27.0108 204.0772 15.0234 128.0712 389 31.9898 +O2 2x Oxidation
  0.0000 27.0108 204.0772 15.0234 128.0712 374 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 27.0108 204.0772 0.0000 128.0712 359 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 204.0772 0.0000 128.0712 332 43.9495 Cl -> Br Chlorine to Bromine substitution
57   15.0234 27.0108 204.0772 0.0000 0.0000 246 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 27.0108 204.0772 0.0000 0.0000 231 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)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 204.0772 0.0000 0.0000 204 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +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 0.10 191 CH3 CHN C10H10N3O2 CH3 C6H10NO2 C19H27N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  23  3  0 0.59 34 CH3 CHN C12H12O3 CH3 C4H8N4O C19H27N5O4 307.0838 +C10H17N3O6S Glutathione addition
100  21  11  2 0.63 27 CH3 CHN C8H16N2S2 CH3 C4H8N4O C15H31N7OS2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  21  2  0 0.53 26 CH3 CHN C8H8N6O CH3 C4H8N4O C15H23N11O2
100  20  3  0 0.42 26 CH3 CHN C8H15NO3P CH3 C6H10NO2 C17H32N3O5P
100  18  6  1 0.77 8 CH3 CHN C5H12N6OS CH3 C4H8N4O C12H27N11O2S