Mass Formula Description
45.9926 57.0578 90.047 120.9927 165.1152 1 2 3 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 2 3 4 5 12 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 45.9926 57.0578 90.047 120.9927 0 1 2 3 5 4 3 -43.9495 Br -> Cl Bromine to chlorine
100 90.0470 90.0470 0 0 0 0 0 1 2 4 3 5 3 -42.0470 -C3H6 Depropylation
29 147.1048 147.1048 0 0 0 0 0 1 3 2 4 5 2 -42.0106 -C2H2O Deacetylation
9 165.1154 165.1152 0 0 0 0 0 1 3 2 4 5 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
10 225.0790 0.0000 0 57.0578 90.047 120.9927 0 1 3 2 5 4 3 -28.0313 -C2H4 loss of ethylene
8 267.0896 0.0000 0 0 0 0 0 1 3 4 2 5 2 -17.9661 Cl -> OH substitution of OH for Cl
17 268.0975 268.0975 0 0 0 0 0 1 3 5 2 4 3 -15.9949 -O Reduction
10 282.0640 0.0000 0 0 0 0 165.1152 1 4 2 3 5 3 -14.0157 -CH2 Demethylation
12 297.0877 0.0000 0 57.0578 90.047 0 0 -2.0157 -H2 Dehydrogenation
9 300.0873 0.0000 0 0 90.047 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
45 314.0903 314.0901 2.0157 +H2 Hydrogenation
15 358.1166 0.0000 4.0313 +2H2 2x Hydrogenation
0 479.2056 479.2053 NO2 C3H7N C7H6 C2H4NO3P C5H14N4OF C17H31N7O6PF 0.15 34 13.9793 CH2OH -> COOH Oxidation of alcohols
NO2 C3H7N C7H6 C2H4NO3P C8H13N4 C20H30N7O5P 0.35 32 14.0157 +CH2 Methylation
NO2 C3H7N C2H5N3F C2H4NO3P C10H15NO C17H31N7O6PF 0.19 26 15.9949 +O Oxidation
NO2 C3H7N C4H7OF C2H4NO3P C8H13N4 C17H31N7O6PF 0.55 20 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments NO2 C3H7N C7H6 C4OF3 C10H15NO C24H28N3O4F3 0.65 20 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 NO2 C3H7N C7H6 CH3N3O2S C8H13N4 C19H29N9O4S 0.70 16 28.0313 +C2H4 addition of ethyl 
Delta
 
          S NO2 C3H7N C7H6 C4OF3 C7H16NO2F C21H29N3O5F4 0.87 15 29.9742 CH3 -> COOH Methyl group oxidation to acid
  45.9926 57.0578 90.0470 120.9927 165.1152 479 NO2 C3H7N C4H7OF C4OF3 C10H15NO C21H29N3O5F4 0.85 15 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 NO2 C3H7N C4H7OF CH3N3O2S C8H13N4 C16H30N9O5SF 0.91 12 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   45.9926 57.0578 90.0470 120.9927 0.0000 314 NO2 C3H7N C4H7OF C4OF3 C7H16NO2F C18H30N3O6F5 1.07 12 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 NO2 C3H7N C7H6 CH3N3O2S C5H14N4OF C16H30N9O5SF 0.50 10 43.9495 Cl -> Br Chlorine to Bromine substitution
58   0.0000 0.0000 0.0000 0.0000 0.0000 0 NO2 C3H7N C2H5N3F CH3N3O2S C10H15NO C16H30N9O5SF 0.55 9 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)
  0.0000 57.0578 90.0470 120.9927 0.0000 268 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4   0.0000 0.0000 0.0000 0.0000 165.1152 165 90.0470 C7H6 Benzyl group addition
  0.0000 57.0578 90.0470 0.0000 0.0000 147 107.0041 +C2H5NO2S Taurine Conjugation
dispersion 172   0.0000 0.0000 90.0470 0.0000 0.0000 90 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  30  6  1 176.0321 +C6H8O6 Glucuronidation
100  21  3  0 0.15 34 NO2 C3H7N C7H6 C2H4NO3P C5H14N4OF C17H31N7O6PF 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  25  4  0 0.35 32 NO2 C3H7N C7H6 C2H4NO3P C8H13N4 C20H30N7O5P 307.0838 +C10H17N3O6S Glutathione addition
100  22  3  0 0.19 26 NO2 C3H7N C2H5N3F C2H4NO3P C10H15NO C17H31N7O6PF 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  21  3  0 0.55 20 NO2 C3H7N C4H7OF C2H4NO3P C8H13N4 C17H31N7O6PF
100  27  4  1 0.65 20 NO2 C3H7N C7H6 C4OF3 C10H15NO C24H28N3O4F3
100  25  9  2 0.70 16 NO2 C3H7N C7H6 CH3N3O2S C8H13N4 C19H29N9O4S
100  24  4  0 0.87 15 NO2 C3H7N C7H6 C4OF3 C7H16NO2F C21H29N3O5F4
100  24  4  0 0.85 15 NO2 C3H7N C4H7OF C4OF3 C10H15NO C21H29N3O5F4
100  22  8  1 0.91 12 NO2 C3H7N C4H7OF CH3N3O2S C8H13N4 C16H30N9O5SF
100  21  3  0 1.07 12 NO2 C3H7N C4H7OF C4OF3 C7H16NO2F C18H30N3O6F5
100  22  8  1 0.50 10 NO2 C3H7N C7H6 CH3N3O2S C5H14N4OF C16H30N9O5SF
100  22  8  1 0.55 9 NO2 C3H7N C2H5N3F CH3N3O2S C10H15NO C16H30N9O5SF