Mass Formula Description
17.0266 32.026 117.0584 142.027 163.0858 1 5 3 2 4 3 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0266 32.026 117.0584 142.027 0 4 1 2 3 5 3 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 32.026 117.0584 142.027 0 5 1 2 3 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 163.0858 -42.0470 -C3H6 Depropylation
0.0000 17.0266 0 0 142.027 0 -42.0106 -C2H2O Deacetylation
0.0000 0 32.026 117.0584 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 117.0584 117.0584 0 0 117.0584 0 0 -17.9661 Cl -> OH substitution of OH for Cl
2 120.0580 0.0000 -15.9949 -O Reduction
29 149.0846 149.0844 -14.0157 -CH2 Demethylation
5 159.0537 159.0536 -2.0157 -H2 Dehydrogenation
17 163.0863 163.0858 -1.0316 CH4N -> CHO Oxidative Deamination
3 291.1112 291.1114 2.0157 +H2 Hydrogenation
46 308.1377 308.1380 4.0313 +2H2 2x Hydrogenation
0 471.2235 471.2238 H3N CH4O C8H7N C6H6O4 C7H9N5 C22H29N7O5 97 97 13.9793 CH2OH -> COOH Oxidation of alcohols
H3N CH4O C8H7N C7H2N4 C7H9N5 C23H25N11O 91 86 14.0157 +CH2 Methylation
H3N CH4O C8H7N C6H6O4 C6H13NO4 C21H33N3O9 84 78 15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 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
  17.0266 142.0270 117.0584 163.0858 32.0260 471 31.9898 +O2 2x Oxidation
  17.0266 142.0270 117.0584 0.0000 32.0260 308 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 142.0270 117.0584 0.0000 32.0260 291 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 163.0858 0.0000 163 43.9495 Cl -> Br Chlorine to Bromine substitution
83   17.0266 142.0270 0.0000 0.0000 0.0000 159 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 117.0584 0.0000 32.0260 149 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 117.0584 0.0000 0.0000 117 79.9663 +PO3H Phosphate ester formation
subfragments 5             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
            0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  4  1 176.0321 +C6H8O6 Glucuronidation
100  27  4  1 97 97 H3N C6H6O4 C8H7N C7H9N5 CH4O C22H29N7O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  29  4  0 91 86 H3N C7H2N4 C8H7N C7H9N5 CH4O C23H25N11O 307.0838 +C10H17N3O6S Glutathione addition
100  24  5  1 84 78 H3N C6H6O4 C8H7N C6H13NO4 CH4O C21H33N3O9 323.0787 +C10H17N3O7S Oxidation + Glutathione addition