Mass Formula Description
15.0234 18.0106 105.0088 158.0343 1 4 2 3 2 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
15.0234 0 105.0088 158.0343 1 4 3 2 2 14 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 105.0088 158.0343 4 3 1 2 3 -43.9495 Br -> Cl Bromine to chlorine
2 108.0375 0.0000 0 0 0 0 4 3 2 1 3 -42.0470 -C3H6 Depropylation
4 158.0343 158.0343 0 0 0 0 -42.0106 -C2H2O Deacetylation
2 183.0484 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
11 209.0715 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
4 210.0593 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
2 230.0655 0.0000 0 0 0 0 -15.9949 -O Reduction
10 238.0542 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
2 256.0648 0.0000 0 0 0 158.0343 -2.0157 -H2 Dehydrogenation
22 258.0605 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
54 263.0431 263.0431 2.0157 +H2 Hydrogenation
100 278.0665 278.0665 4.0313 +2H2 2x Hydrogenation
0 296.0771 296.0771 CH3 H2O C5HN2O C6H2N6 C12H8N8O2 CH3 H2O C5HN2O C6H2N6 0.06 128 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 H2O C5HN2O C8H5F3 C14H11N2O2F3 CH3 H2O C5HN2O C8H5F3 0.06 119 14.0157 +CH2 Methylation
CH3 H2O C5HN2O C5H6N2O4 C11H12N4O6 CH3 H2O C5HN2O C5H6N2O4 0.44 26 15.9949 +O Oxidation
CH3 H2O C5HN2O C10H6O2 C16H12N2O4 CH3 H2O C5HN2O C10H6O2 0.69 17 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CH3 H2O C3H6O2P C6H2N6 C10H13N6O3P CH3 H2O C3H6O2P C6H2N6 0.47 17 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3 H2O C3H6O2P C8H5F3 C12H16O3PF3 CH3 H2O C3H6O2P C8H5F3 0.47 16 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3 H2O C5HN2O C5H6OF4 C11H12N2O3F4 CH3 H2O C5HN2O C5H6OF4 0.36 11 29.9742 CH3 -> COOH Methyl group oxidation to acid
  15.0234 105.0088 158.0343 18.0106   296 CH3 H2O C3H6O2P C5H6N2O4 C9H17N2O7P CH3 H2O C3H6O2P C5H6N2O4 0.84 10 31.9898 +O2 2x Oxidation
  15.0234 105.0088 158.0343 0.0000   278 CH3 H2O C5HN2O C6H7N2SF C12H13N4O2SF CH3 H2O C5HN2O C6H7N2SF 0.76 6 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 105.0088 158.0343 0.0000   263 CH3 H2O C3H6O2P C5H6OF4 C9H17O4PF4 CH3 H2O C3H6O2P C5H6OF4 0.77 5 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 CH3 H2O C3H6O2P C6H7N2SF C10H18N2O3SPF CH3 H2O C3H6O2P C6H7N2SF 1.17 4 43.9495 Cl -> Br Chlorine to Bromine substitution
47   0.0000 0.0000 0.0000 0.0000   0 CH3 H2O C2H3NO4 C8H4N3O C11H12N4O6 CH3 H2O C2H3NO4 C8H4N3O 0.99 2 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 CH3 H2O C2H3NO4 C6H9NO2P C9H17N2O7P CH3 H2O C2H3NO4 C6H9NO2P 1.39 2 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 CH3 H2O C2H3NO4 C5H5N3O2F C8H13N4O7F CH3 H2O C2H3NO4 C5H5N3O2F 1.26 2 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 158.0343 0.0000   158 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  2  0 176.0321 +C6H8O6 Glucuronidation
100  16  2  0 0.06 128 CH3 C5HN2O C6H2N6 H2O C12H8N8O2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  16  2  0 0.06 119 CH3 C5HN2O C8H5F3 H2O C14H11N2O2F3 307.0838 +C10H17N3O6S Glutathione addition
100  14  2  0 0.44 26 CH3 C5HN2O C5H6N2O4 H2O C11H12N4O6 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  18  2  0 0.69 17 CH3 C5HN2O C10H6O2 H2O C16H12N2O4
100  13  1  0 0.47 17 CH3 C3H6O2P C6H2N6 H2O C10H13N6O3P
100  13  1  0 0.47 16 CH3 C3H6O2P C8H5F3 H2O C12H16O3PF3
100  13  1  0 0.36 11 CH3 C5HN2O C5H6OF4 H2O C11H12N2O3F4
100  11  2  0 0.84 10 CH3 C3H6O2P C5H6N2O4 H2O C9H17N2O7P
100  16  6  1 0.76 6 CH3 C5HN2O C6H7N2SF H2O C12H13N4O2SF
100  10  1  0 0.77 5 CH3 C3H6O2P C5H6OF4 H2O C9H17O4PF4
100  13  6  1 1.17 4 CH3 C3H6O2P C6H7N2SF H2O C10H18N2O3SPF
100  14  2  0 0.99 2 CH3 C2H3NO4 C8H4N3O H2O C11H12N4O6
100  11  2  0 1.39 2 CH3 C2H3NO4 C6H9NO2P H2O C9H17N2O7P
100  10  2  0 1.26 2 CH3 C2H3NO4 C5H5N3O2F H2O C8H13N4O7F