Mass Formula Description
57.0228 85.0172 119.0748 135.0688 159.0906 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 57.0228 85.0172 119.0748 135.0688 0 -43.9495 Br -> Cl Bromine to chlorine
9 119.0740 119.0748 57.0228 0 119.0748 0 159.0906 -42.0470 -C3H6 Depropylation
7 135.0693 135.0688 0 0 119.0748 0 159.0906 -42.0106 -C2H2O Deacetylation
15 176.0960 176.0976 57.0228 85.0172 0 135.0688 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
22 204.0910 204.0920 57.0228 85.0172 119.0748 0 0 -28.0313 -C2H4 loss of ethylene
16 220.0859 220.0860 0 85.0172 0 135.0688 0 -17.9661 Cl -> OH substitution of OH for Cl
15 261.1131 261.1148 0 85.0172 119.0748 0 0 -15.9949 -O Reduction
72 277.1068 277.1088 57.0228 0 119.0748 0 0 -14.0157 -CH2 Demethylation
26 278.1636 278.1654 0 0 0 135.0688 0 -2.0157 -H2 Dehydrogenation
7 335.1858 335.1882 0 0 119.0748 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 396.1808 396.1836 2.0157 +H2 Hydrogenation
23 424.1753 0.0000 4.0313 +2H2 2x Hydrogenation
0 555.2718 555.2742 C2H3NO C3H3NO2 C8H9N C8H9NO C7H13NO3 C28H37N5O7 61 60 13.9793 CH2OH -> COOH Oxidation of alcohols
14.0157 +CH2 Methylation
15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 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
  57.0228 85.0172 119.0748 135.0688 159.0906 555 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   57.0228 85.0172 119.0748 135.0688 0.0000 396 42.0470 +C3H6 addition of a propyl group
  57.0228 0.0000 119.0748 0.0000 159.0906 335 43.9495 Cl -> Br Chlorine to Bromine substitution
104   0.0000 0.0000 119.0748 0.0000 159.0906 278 57.0215 C2H3NO Glycine conjugate formation
  57.0228 85.0172 0.0000 135.0688 0.0000 277 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  57.0228 85.0172 119.0748 0.0000 0.0000 261 79.9568 +SO3 Sulfate ester formation
  0.0000 85.0172 0.0000 135.0688 0.0000 220 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 85.0172 119.0748 0.0000 0.0000 204 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  57.0228 0.0000 119.0748 0.0000 0.0000 176 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 135.0688 0.0000 135 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 119.0748 0.0000 0.0000 119 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  32  7  1 176.0321 +C6H8O6 Glucuronidation
100  33  7  1 61 60 C2H3NO C3H3NO2 C8H9N C8H9NO C7H13NO3 C28H37N5O7 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition