Mass Formula Description
42.0208 46.042 82.0064 93.0588 95.0376 1 5 3 2 4 1 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized
Sum of
0 46.042 82.0064 0 95.0376 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 42.0208 0 82.0064 93.0588 0 -43.9495 Br -> Cl Bromine to chlorine
2 95.0372 95.0376 0 0 0 0 0 -42.0470 -C3H6 Depropylation
2 118.0527 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
3 124.0530 0.0000 0 0 82.0064 0 95.0376 -29.9742 NO2 -> NH2 N-reduction (nitro group)
47 135.0805 135.0796 0 0 82.0064 93.0588 0 -28.0313 -C2H4 loss of ethylene
2 141.0795 141.0796 0 46.042 0 0 95.0376 -17.9661 Cl -> OH substitution of OH for Cl
3 175.0648 175.0652 42.0208 0 0 93.0588 0 -15.9949 -O Reduction
17 177.0435 177.0440 0 0 0 0 0 -14.0157 -CH2 Demethylation
19 200.0595 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
2 216.1023 0.0000 0 0 0 0 95.0376 -1.0316 CH4N -> CHO Oxidative Deamination
100 217.0861 217.0860 2.0157 +H2 Hydrogenation
6 223.0856 223.0860 4.0313 +2H2 2x Hydrogenation
0 358.1647 358.1656 CH2N2 C2H6O C4H2O2 C3H8NOF C5H5NO C15H23N4O5F 81 76 13.9793 CH2OH -> COOH Oxidation of alcohols
CH2N2 C2H6O C4H2O2 C6H7N C5H5NO C18H22N4O4 74 74 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
  42.0208 93.0588 82.0064 95.0376 46.0420 358 31.9898 +O2 2x Oxidation
  0.0000 0.0000 82.0064 95.0376 46.0420 223 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   42.0208 93.0588 82.0064 0.0000 0.0000 217 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
63   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 82.0064 95.0376 0.0000 177 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 93.0588 82.0064 0.0000 0.0000 175 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 95.0376 46.0420 141 79.9663 +PO3H Phosphate ester formation
subfragments 5   42.0208 93.0588 0.0000 0.0000 0.0000 135 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 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 95.0376 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  18  3  0 81 76 CH2N2 C3H8NOF C4H2O2 C5H5NO C2H6O C15H23N4O5F 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  21  3  0 74 74 CH2N2 C6H7N C4H2O2 C5H5NO C2H6O C18H22N4O4 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition