Mass Formula Description
70.0418 85.0528 99.0683 135.0432 1 2 3 4 2 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 1 2 4 3 2 15 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 2 1 3 4 2 -43.9495 Br -> Cl Bromine to chlorine
80 70.0418 70.0418 0 0 0 0 2 1 4 3 2 -42.0470 -C3H6 Depropylation
4 85.0527 85.0528 0 0 99.0683 135.0432 -42.0106 -C2H2O Deacetylation
8 99.0683 99.0683 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 127.0632 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 155.0946 155.0946 70.0418 85.0528 0 0 -17.9661 Cl -> OH substitution of OH for Cl
3 218.0802 0.0000 0 0 0 0 -15.9949 -O Reduction
4 219.0881 0.0000 0 0 99.0683 0 -14.0157 -CH2 Demethylation
94 234.1116 234.1115 0 85.0528 0 0 -2.0157 -H2 Dehydrogenation
7 246.1116 0.0000 70.0418 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
14 274.1428 0.0000 2.0157 +H2 Hydrogenation
2 291.1694 0.0000 4.0313 +2H2 2x Hydrogenation
0 389.2063 389.2061 C4H6O C4H7NO C5H9NO C6H5N3O C19H27N5O4 C4H6O C4H7NO C5H9NO C6H5N3O 0.08 358 13.9793 CH2OH -> COOH Oxidation of alcohols
C2H4N3 C4H7NO C5H9NO C8H7O2 C19H27N5O4 C2H4N3 C4H7NO C5H9NO C8H7O2 0.69 38 14.0157 +CH2 Methylation
C2H4N3 C4H7NO C3H7N4 C6H5N3O C15H23N11O2 C2H4N3 C4H7NO C3H7N4 C6H5N3O 0.61 32 15.9949 +O Oxidation
C4H6O C4H7NO C3H7N4 C8H7O2 C19H27N5O4 C4H6O C4H7NO C3H7N4 C8H7O2 0.65 30 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 C4H6O C2H5N4 C3H7N4 C6H5N3O C15H23N11O2 C4H6O C2H5N4 C3H7N4 C6H5N3O 0.64 28 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 C2H4N3 C2H5N4 C5H9NO C6H5N3O C15H23N11O2 C2H4N3 C2H5N4 C5H9NO C6H5N3O 0.68 26 28.0313 +C2H4 addition of ethyl 
Delta
 
          S C4H6O C2H5N4 C5H9NO C8H7O2 C19H27N5O4 C4H6O C2H5N4 C5H9NO C8H7O2 0.71 25 29.9742 CH3 -> COOH Methyl group oxidation to acid
  70.0418 85.0528 99.0683 135.0432   389 C2H4N3 C2H5N4 C3H7N4 C8H7O2 C15H23N11O2 C2H4N3 C2H5N4 C3H7N4 C8H7O2 1.25 14 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 C4H6O C4H7NO C3H7N4 C4H3N6 C15H23N11O2 C4H6O C4H7NO C3H7N4 C4H3N6 0.57 12 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000   0 C2H4N3 C4H7NO C5H9NO C4H3N6 C15H23N11O2 C2H4N3 C4H7NO C5H9NO C4H3N6 0.61 11 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 C4H6O C2H5N4 C5H9NO C4H3N6 C15H23N11O2 C4H6O C2H5N4 C5H9NO C4H3N6 0.64 11 43.9495 Cl -> Br Chlorine to Bromine substitution
84   0.0000 0.0000 99.0683 135.0432   234 C4H6O C4H7NO C5H9NO C4H10NO2P C17H32N3O5P C4H6O C4H7NO C5H9NO C4H10NO2P 0.50 11 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 C2H4N3 C4H7NO C3H7N4 C4H10NO2P C13H28N9O3P C2H4N3 C4H7NO C3H7N4 C4H10NO2P 1.04 6 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 C2H4N3 C2H5N4 C5H9NO C4H10NO2P C13H28N9O3P C2H4N3 C2H5N4 C5H9NO C4H10NO2P 1.10 5 79.9568 +SO3 Sulfate ester formation
  70.0418 85.0528 0.0000 0.0000   155 C4H6O C2H5N4 C3H7N4 C4H10NO2P C13H28N9O3P C4H6O C2H5N4 C3H7N4 C4H10NO2P 1.06 5 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 99.0683 0.0000   99 90.0470 C7H6 Benzyl group addition
  0.0000 85.0528 0.0000 0.0000   85 107.0041 +C2H5NO2S Taurine Conjugation
  70.0418 0.0000 0.0000 0.0000   70 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  3  0 176.0321 +C6H8O6 Glucuronidation
100  23  3  0 0.08 358 C4H6O C4H7NO C5H9NO C6H5N3O C19H27N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  23  3  0 0.69 38 C2H4N3 C4H7NO C5H9NO C8H7O2 C19H27N5O4 307.0838 +C10H17N3O6S Glutathione addition
100  21  2  0 0.61 32 C2H4N3 C4H7NO C3H7N4 C6H5N3O C15H23N11O2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  23  3  0 0.65 30 C4H6O C4H7NO C3H7N4 C8H7O2 C19H27N5O4
100  21  2  0 0.64 28 C4H6O C2H5N4 C3H7N4 C6H5N3O C15H23N11O2
100  21  2  0 0.68 26 C2H4N3 C2H5N4 C5H9NO C6H5N3O C15H23N11O2
100  23  3  0 0.71 25 C4H6O C2H5N4 C5H9NO C8H7O2 C19H27N5O4
100  21  2  0 1.25 14 C2H4N3 C2H5N4 C3H7N4 C8H7O2 C15H23N11O2
100  21  2  0 0.57 12 C4H6O C4H7NO C3H7N4 C4H3N6 C15H23N11O2
100  20  2  0 0.61 11 C2H4N3 C4H7NO C5H9NO C4H3N6 C15H23N11O2
100  20  2  0 0.64 11 C4H6O C2H5N4 C5H9NO C4H3N6 C15H23N11O2
100  20  3  0 0.50 11 C4H6O C4H7NO C5H9NO C4H10NO2P C17H32N3O5P
100  18  2  0 1.04 6 C2H4N3 C4H7NO C3H7N4 C4H10NO2P C13H28N9O3P
100  18  2  0 1.10 5 C2H4N3 C2H5N4 C5H9NO C4H10NO2P C13H28N9O3P
100  18  2  0 1.06 5 C4H6O C2H5N4 C3H7N4 C4H10NO2P C13H28N9O3P