Mass Formula Description
18.0104 97.9768 116.0472 224.0698 1 4 3 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 97.9768 116.0472 224.0698 4 3 1 2 3 5 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
4 80.0262 0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
3 97.9769 97.9768 0 0 0 0 -42.0106 -C2H2O Deacetylation
8 116.0473 116.0472 18.0104 0 116.0472 224.0698 -29.9742 NO2 -> NH2 N-reduction (nitro group)
7 194.0581 0.0000 0 0 116.0472 224.0698 -28.0313 -C2H4 loss of ethylene
58 242.0804 242.0802 18.0104 0 0 224.0698 -17.9661 Cl -> OH substitution of OH for Cl
15 340.1171 340.1170 0 0 0 0 -15.9949 -O Reduction
100 358.1277 358.1274 0 0 116.0472 0 -14.0157 -CH2 Demethylation
7 376.1383 0.0000 0 97.9768 0 0 -2.0157 -H2 Dehydrogenation
8 395.0882 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
9 413.0988 0.0000 2.0157 +H2 Hydrogenation
53 438.0940 438.0938 4.0313 +2H2 2x Hydrogenation
0 456.1046 456.1042 H2O H3O4P C5H8O3 C12H8N4O C17H21N4O9P H2O H3O4P C5H8O3 C12H8N4O 0.11 113 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O H3O4P C5H8O3 C11H12O5 C16H25O13P H2O H3O4P C5H8O3 C11H12O5 0.43 28 14.0157 +CH2 Methylation
H2O H3O4P C5H8O3 C8H16O5S C13H29O13SP H2O H3O4P C5H8O3 C8H16O5S 0.58 12 15.9949 +O Oxidation
H2O H3O4P C5H8O3 C10H13N2O2P C15H26N2O10P2 H2O H3O4P C5H8O3 C10H13N2O2P 0.51 3 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 H2O H3O4P C5H8O3 C5H13N4O4P C10H26N4O12P2 H2O H3O4P C5H8O3 C5H13N4O4P 0.66 3 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
  18.0104 224.0698 116.0472 97.9768   456 31.9898 +O2 2x Oxidation
  0.0000 224.0698 116.0472 97.9768   438 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000   0 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
81   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  18.0104 224.0698 116.0472 0.0000   358 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 224.0698 116.0472 0.0000   340 79.9568 +SO3 Sulfate ester formation
  18.0104 224.0698 0.0000 0.0000   242 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 116.0472 0.0000   116 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 97.9768   98 107.0041 +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  17  0  0 176.0321 +C6H8O6 Glucuronidation
100  20  4  0 0.11 113 H2O C12H8N4O C5H8O3 H3O4P C17H21N4O9P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  18  4  1 0.43 28 H2O C11H12O5 C5H8O3 H3O4P C16H25O13P 307.0838 +C10H17N3O6S Glutathione addition
100  16  8  1 0.58 12 H2O C8H16O5S C5H8O3 H3O4P C13H29O13SP 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  18  3  0 0.51 3 H2O C10H13N2O2P C5H8O3 H3O4P C15H26N2O10P2
100  13  3  0 0.66 3 H2O C5H13N4O4P C5H8O3 H3O4P C10H26N4O12P2