Mass Formula Description
17.0266 132.0578 159.0532 163.0858 1 2 3 4 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0266 132.0578 159.0532 0 3 2 1 4 2 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 132.0578 159.0532 0 4 2 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 163.0858 -42.0470 -C3H6 Depropylation
0.0000 0 0 159.0532 0 -42.0106 -C2H2O Deacetylation
0.0000 17.0266 132.0578 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 117.0584 0.0000 0 0 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 159.0532 -2.0157 -H2 Dehydrogenation
17 163.0863 163.0858 -1.0316 CH4N -> CHO Oxidative Deamination
3 291.1112 291.1110 2.0157 +H2 Hydrogenation
46 308.1377 308.1376 4.0313 +2H2 2x Hydrogenation
0 471.2235 471.2234 H3N C9H8O C6H9NO4 C7H9N5 C22H29N7O5 H3N C9H8O C6H9NO4 C7H9N5 104 104 13.9793 CH2OH -> COOH Oxidation of alcohols
H3N C9H8O C7H5N5 C7H9N5 C23H25N11O H3N C9H8O C7H5N5 C7H9N5 87 82 14.0157 +CH2 Methylation
H3N C9H8O C6H9NO4 C6H13NO4 C21H33N3O9 H3N C9H8O C6H9NO4 C6H13NO4 88 82 15.9949 +O Oxidation
H3N C7H6N3 C4H7N4O3 C7H9N5 C18H25N13O3 H3N C7H6N3 C4H7N4O3 C7H9N5 73 67 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 132.0578 159.0532 163.0858   471 31.9898 +O2 2x Oxidation
  17.0266 132.0578 159.0532 0.0000   308 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 132.0578 159.0532 0.0000   291 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 163.0858   163 43.9495 Cl -> Br Chlorine to Bromine substitution
90   0.0000 0.0000 159.0532 0.0000   159 57.0215 C2H3NO Glycine conjugate formation
  17.0266 132.0578 0.0000 0.0000   149 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4             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 Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  4  1 176.0321 +C6H8O6 Glucuronidation
100  27  4  1 104 104 H3N C9H8O C6H9NO4 C7H9N5 C22H29N7O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  29  4  0 87 82 H3N C9H8O C7H5N5 C7H9N5 C23H25N11O 307.0838 +C10H17N3O6S Glutathione addition
100  24  5  1 88 82 H3N C9H8O C6H9NO4 C6H13NO4 C21H33N3O9 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  24  4  0 73 67 H3N C7H6N3 C4H7N4O3 C7H9N5 C18H25N13O3