Mass Formula Description
79.9684 97.9786 166.1232 1 2 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 1 3 2 2 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 2 1 3 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
0.0000 0 97.9786 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 79.9684 0 0 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
32 79.9685 79.9684 -15.9949 -O Reduction
100 97.9787 97.9786 -14.0157 -CH2 Demethylation
9 125.0325 0.0000 -2.0157 -H2 Dehydrogenation
15 148.0763 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
25 223.0111 0.0000 2.0157 +H2 Hydrogenation
29 246.0983 0.0000 4.0313 +2H2 2x Hydrogenation
0 344.0703 344.0702 HO3P C2N3S C10H16NO C12H17N4O4SP HO3P C2N3S C10H16NO 61 60 13.9793 CH2OH -> COOH Oxidation of alcohols
HO3P H3O4P C8H14N4 C8H18N4O7P2 HO3P H3O4P C8H14N4 60 45 14.0157 +CH2 Methylation
15.9949 +O Oxidation
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
  79.9684 97.9786 166.1232     344 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
44   0.0000 0.0000 0.0000     0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 97.9786 0.0000     98 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  79.9684 0.0000 0.0000     80 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 3             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  16  6  1 176.0321 +C6H8O6 Glucuronidation
100  16  7  1 61 60 HO3P C2N3S C10H16NO C12H17N4O4SP 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  11  2  0 60 45 HO3P H3O4P C8H14N4 C8H18N4O7P2 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition