Mass Formula Description
17.0268 82.0064 118.0538 141.079 1 3 2 4 2 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized
Sum of
0 82.0064 0 141.079 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 17.0268 82.0064 118.0538 0 -43.9495 Br -> Cl Bromine to chlorine
2 95.0372 0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
2 118.0527 118.0538 0 82.0064 118.0538 0 -42.0106 -C2H2O Deacetylation
3 124.0530 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
47 135.0805 135.0806 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 141.0795 141.0790 0 0 0 141.079 -17.9661 Cl -> OH substitution of OH for Cl
3 175.0648 0.0000 17.0268 0 118.0538 0 -15.9949 -O Reduction
17 177.0435 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
19 200.0595 200.0602 0 0 118.0538 0 -2.0157 -H2 Dehydrogenation
2 216.1023 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 217.0861 217.0870 2.0157 +H2 Hydrogenation
6 223.0856 223.0854 4.0313 +2H2 2x Hydrogenation
0 358.1647 358.1660 H3N C4H2O2 C7H6N2 C7H11NO2 C18H22N4O4 H3N C4H2O2 C7H6N2 C7H11NO2 87 87 13.9793 CH2OH -> COOH Oxidation of alcohols
H3N C4H2O2 C4H7N2OF C7H11NO2 C15H23N4O5F H3N C4H2O2 C4H7N2OF C7H11NO2 89 84 14.0157 +CH2 Methylation
H3N C4H2O2 C4H10N2S C7H11NO2 C15H26N4O4S H3N C4H2O2 C4H10N2S C7H11NO2 61 50 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
  17.0268 118.0538 82.0064 141.0790   358 31.9898 +O2 2x Oxidation
  0.0000 0.0000 82.0064 141.0790   223 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   17.0268 118.0538 82.0064 0.0000   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
79   0.0000 118.0538 82.0064 0.0000   200 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 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 141.0790   141 79.9663 +PO3H Phosphate ester formation
subfragments 4   17.0268 118.0538 0.0000 0.0000   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 118.0538 0.0000 0.0000   118 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +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 H3N C7H6N2 C4H2O2 C7H11NO2 C18H22N4O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  18  3  0 89 84 H3N C4H7N2OF C4H2O2 C7H11NO2 C15H23N4O5F 307.0838 +C10H17N3O6S Glutathione addition
100  19  7  1 61 50 H3N C4H10N2S C4H2O2 C7H11NO2 C15H26N4O4S 323.0787 +C10H17N3O7S Oxidation + Glutathione addition