Mass Formula Description
18.0106 27.0108 79.9663 98.0192 121.064 1 4 2 3 5 4 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 27.0108 0 98.0192 121.064 2 4 1 3 5 4 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 18.0106 27.0108 79.9663 98.0192 0 3 2 5 1 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 27.0108 0 0 121.064 5 2 3 1 4 3 -42.0470 -C3H6 Depropylation
0.0000 0 27.0108 0 98.0192 0 -42.0106 -C2H2O Deacetylation
0.0000 18.0106 0 79.9663 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 0 0 79.9663 0 0 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
32 79.9663 79.9663 -15.9949 -O Reduction
100 97.9769 97.9769 -14.0157 -CH2 Demethylation
9 125.0299 125.0300 -2.0157 -H2 Dehydrogenation
15 148.0749 148.0748 -1.0316 CH4N -> CHO Oxidative Deamination
25 223.0068 223.0069 2.0157 +H2 Hydrogenation
29 246.0939 246.0940 4.0313 +2H2 2x Hydrogenation
0 344.0708 344.0709 H2O CHN HO3P C5H6S C6H7N3 C12H17N4O4SP 106 106 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O CHN HO3P C5H6S CH7N5O2 C7H17N6O6SP 68 60 14.0157 +CH2 Methylation
H2O CHN HO3P C5H6S C3H11N3S C9H21N4O4S2P 72 60 15.9949 +O Oxidation
H2O CHN HO3P C2H2N4O C6H7N3 C9H13N8O5P 69 57 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
  18.0106 79.9663 98.0192 27.0108 121.0640 344 31.9898 +O2 2x Oxidation
  0.0000 0.0000 98.0192 27.0108 121.0640 246 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   18.0106 79.9663 98.0192 27.0108 0.0000 223 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 27.0108 121.0640 148 43.9495 Cl -> Br Chlorine to Bromine substitution
79   0.0000 0.0000 98.0192 27.0108 0.0000 125 57.0215 C2H3NO Glycine conjugate formation
  18.0106 79.9663 0.0000 0.0000 0.0000 98 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 79.9663 0.0000 0.0000 0.0000 80 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 5             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  6  1 106 106 H2O HO3P C5H6S CHN C6H7N3 C12H17N4O4SP 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  11  6  1 68 60 H2O HO3P C5H6S CHN CH7N5O2 C7H17N6O6SP 307.0838 +C10H17N3O6S Glutathione addition
100  13  11  1 72 60 H2O HO3P C5H6S CHN C3H11N3S C9H21N4O4S2P 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  13  2  0 69 57 H2O HO3P C2H2N4O CHN C6H7N3 C9H13N8O5P