Mass Formula Description
26.0156 27.995 69.0326 69.0326 114.0284 1 3 2 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 0 1 3 2 4 5 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 3 2 5 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 26.0156 27.995 69.0326 69.0326 0 1 4 2 3 5 3 -42.0470 -C3H6 Depropylation
0.0000 26.0156 27.995 69.0326 0 0 2 1 3 4 5 2 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 0 2 1 3 4 5 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 26.0156 0 69.0326 0 0 2 1 3 5 4 3 -28.0313 -C2H4 loss of ethylene
87 69.0328 69.0326 0 0 69.0326 0 0 2 1 4 3 5 3 -17.9661 Cl -> OH substitution of OH for Cl
4 95.0485 95.0482 2 3 1 4 5 2 -15.9949 -O Reduction
9 109.0277 0.0000 2 3 1 4 5 3 -14.0157 -CH2 Demethylation
12 123.0435 123.0432 -2.0157 -H2 Dehydrogenation
100 192.0762 192.0758 -1.0316 CH4N -> CHO Oxidative Deamination
1 203.0500 0.0000 2.0157 +H2 Hydrogenation
1 223.0567 0.0000 4.0313 +2H2 2x Hydrogenation
0 306.1044 306.1042 C2H2 CO C2H3N3 C2H3N3 C6H4F2 C13H12N6OF2 0.16 112 13.9793 CH2OH -> COOH Oxidation of alcohols
C2H2 CO C2H3N3 C2H3N3 C3H5OF3 C10H13N6O2F3 0.26 54 14.0157 +CH2 Methylation
15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 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
  26.0156 69.0326 27.9950 69.0326 114.0284 306 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  26.0156 69.0326 27.9950 69.0326 0.0000 192 43.9495 Cl -> Br Chlorine to Bromine substitution
70   26.0156 69.0326 27.9950 0.0000 0.0000 123 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  26.0156 69.0326 0.0000 0.0000 0.0000 95 79.9568 +SO3 Sulfate ester formation
  0.0000 69.0326 0.0000 0.0000 0.0000 69 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 Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  1  0 176.0321 +C6H8O6 Glucuronidation
100  16  1  0 0.16 112 C2H2 C2H3N3 CO C2H3N3 C6H4F2 C13H12N6OF2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  13  1  0 0.26 54 C2H2 C2H3N3 CO C2H3N3 C3H5OF3 C10H13N6O2F3 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition