Mass Formula Description
46.042 82.0064 95.0376 135.08 1 3 2 4 2 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized
Sum of
46.042 82.0064 95.0376 0 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 82.0064 0 135.08 -43.9495 Br -> Cl Bromine to chlorine
2 95.0372 95.0376 0 0 0 0 -42.0470 -C3H6 Depropylation
2 118.0527 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
3 124.0530 0.0000 0 82.0064 95.0376 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
47 135.0805 135.0800 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 141.0795 141.0796 46.042 0 95.0376 0 -17.9661 Cl -> OH substitution of OH for Cl
3 175.0648 0.0000 0 0 0 135.08 -15.9949 -O Reduction
17 177.0435 177.0440 0 0 0 0 -14.0157 -CH2 Demethylation
19 200.0595 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
2 216.1023 0.0000 0 0 95.0376 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 217.0861 217.0864 2.0157 +H2 Hydrogenation
6 223.0856 223.0860 4.0313 +2H2 2x Hydrogenation
0 358.1647 358.1660 C2H6O C4H2O2 C5H5NO C7H9N3 C18H22N4O4 C2H6O C4H2O2 C5H5NO C7H9N3 87 87 13.9793 CH2OH -> COOH Oxidation of alcohols
C2H6O C2N3O C5H5NO C9H11O C18H22N4O4 C2H6O C2N3O C5H5NO C9H11O 62 62 14.0157 +CH2 Methylation
C2H6O C4H2O2 C3H3N4 C9H11O C18H22N4O4 C2H6O C4H2O2 C3H3N4 C9H11O 62 62 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
  46.0420 95.0376 82.0064 135.0800   358 31.9898 +O2 2x Oxidation
  46.0420 95.0376 82.0064 0.0000   223 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 82.0064 135.0800   217 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
82   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 95.0376 82.0064 0.0000   177 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 79.9568 +SO3 Sulfate ester formation
  46.0420 95.0376 0.0000 0.0000   141 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 135.0800   135 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 95.0376 0.0000 0.0000   95 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  21  3  0 176.0321 +C6H8O6 Glucuronidation
100  21  3  0 87 87 C2H6O C5H5NO C4H2O2 C7H9N3 C18H22N4O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  21  3  0 62 62 C2H6O C5H5NO C2N3O C9H11O C18H22N4O4 307.0838 +C10H17N3O6S Glutathione addition
100  21  3  0 62 62 C2H6O C3H3N4 C4H2O2 C9H11O C18H22N4O4 323.0787 +C10H17N3O7S Oxidation + Glutathione addition