Mass Formula Description
70.0418 85.0528 234.1116 1 2 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 2 1 3 2 17 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
80 70.0418 70.0418 0 0 0 -42.0470 -C3H6 Depropylation
4 85.0527 85.0528 0 0 234.1116 -42.0106 -C2H2O Deacetylation
8 99.0683 0.0000 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 127.0632 0.0000 0 0 0 -28.0313 -C2H4 loss of ethylene
100 155.0946 155.0946 70.0418 85.0528 0 -17.9661 Cl -> OH substitution of OH for Cl
3 218.0802 0.0000 0 0 0 -15.9949 -O Reduction
4 219.0881 0.0000 0 0 0 -14.0157 -CH2 Demethylation
94 234.1116 234.1116 0 85.0528 0 -2.0157 -H2 Dehydrogenation
7 246.1116 0.0000 70.0418 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 389.2062 C4H6O C4H7NO C11H14N4O2 C19H27N5O4 C4H6O C4H7NO C11H14N4O2 0.09 109 13.9793 CH2OH -> COOH Oxidation of alcohols
C4H6O C4H7NO C11H22OS2 C19H35NO3S2 C4H6O C4H7NO C11H22OS2 0.12 24 14.0157 +CH2 Methylation
C4H6O C4H7NO C10H18O6 C18H31NO8 C4H6O C4H7NO C10H18O6 0.46 17 15.9949 +O Oxidation
C2H4N3 C4H7NO C13H16NO3 C19H27N5O4 C2H4N3 C4H7NO C13H16NO3 0.87 16 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 C2H4N3 C2H5N4 C11H14N4O2 C15H23N11O2 C2H4N3 C2H5N4 C11H14N4O2 0.89 11 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 C4H6O C2H5N4 C13H16NO3 C19H27N5O4 C4H6O C2H5N4 C13H16NO3 0.91 11 28.0313 +C2H4 addition of ethyl 
Delta
 
          S C2H4N3 C4H7NO C9H20N3S2 C15H31N7OS2 C2H4N3 C4H7NO C9H20N3S2 0.94 4 29.9742 CH3 -> COOH Methyl group oxidation to acid
  70.0418 85.0528 234.1116     389 C4H6O C2H5N4 C9H20N3S2 C15H31N7OS2 C4H6O C2H5N4 C9H20N3S2 0.98 4 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 C2H4N3 C4H7NO C9H12N7O C15H23N11O2 C2H4N3 C4H7NO C9H12N7O 0.77 3 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 C4H6O C2H5N4 C9H12N7O C15H23N11O2 C4H6O C2H5N4 C9H12N7O 0.81 3 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 C2H4N3 C2H5N4 C11H22OS2 C15H31N7OS2 C2H4N3 C2H5N4 C11H22OS2 0.92 3 43.9495 Cl -> Br Chlorine to Bromine substitution
80   0.0000 0.0000 234.1116     234 C4H6O C4H7NO C9H19N2O3P C17H32N3O5P C4H6O C4H7NO C9H19N2O3P 0.62 3 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000     0 C2H4N3 C4H7NO C6H16N7OS C12H27N11O2S C2H4N3 C4H7NO C6H16N7OS 1.17 1 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000     0 C4H6O C2H5N4 C6H16N7OS C12H27N11O2S C4H6O C2H5N4 C6H16N7OS 1.21 1 79.9568 +SO3 Sulfate ester formation
  70.0418 85.0528 0.0000     155 C2H4N3 C2H5N4 C9H19N2O3P C13H28N9O3P C2H4N3 C2H5N4 C9H19N2O3P 1.42 1 79.9663 +PO3H Phosphate ester formation
subfragments 3   0.0000 0.0000 0.0000     0 C2H4N3 C4H7NO C7H17N5O2P C13H28N9O3P C2H4N3 C4H7NO C7H17N5O2P 0.57 1 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000     0 C4H6O C2H5N4 C7H17N5O2P C13H28N9O3P C4H6O C2H5N4 C7H17N5O2P 0.61 1 90.0470 C7H6 Benzyl group addition
  0.0000 85.0528 0.0000     85 107.0041 +C2H5NO2S Taurine Conjugation
  70.0418 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 0.09 109 C4H6O C4H7NO C11H14N4O2 C19H27N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  23  12  2 0.12 24 C4H6O C4H7NO C11H22OS2 C19H35NO3S2 307.0838 +C10H17N3O6S Glutathione addition
100  20  4  0 0.46 17 C4H6O C4H7NO C10H18O6 C18H31NO8 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  23  3  0 0.87 16 C2H4N3 C4H7NO C13H16NO3 C19H27N5O4
100  21  2  0 0.89 11 C2H4N3 C2H5N4 C11H14N4O2 C15H23N11O2
100  22  3  0 0.91 11 C4H6O C2H5N4 C13H16NO3 C19H27N5O4
100  20  11  2 0.94 4 C2H4N3 C4H7NO C9H20N3S2 C15H31N7OS2
100  21  11  2 0.98 4 C4H6O C2H5N4 C9H20N3S2 C15H31N7OS2
100  21  2  0 0.77 3 C2H4N3 C4H7NO C9H12N7O C15H23N11O2
100  21  2  0 0.81 3 C4H6O C2H5N4 C9H12N7O C15H23N11O2
100  21  11  2 0.92 3 C2H4N3 C2H5N4 C11H22OS2 C15H31N7OS2
100  20  3  0 0.62 3 C4H6O C4H7NO C9H19N2O3P C17H32N3O5P
100  18  6  1 1.17 1 C2H4N3 C4H7NO C6H16N7OS C12H27N11O2S
100  18  6  1 1.21 1 C4H6O C2H5N4 C6H16N7OS C12H27N11O2S
100  18  2  0 1.42 1 C2H4N3 C2H5N4 C9H19N2O3P C13H28N9O3P
100  18  2  0 0.57 1 C2H4N3 C4H7NO C7H17N5O2P C13H28N9O3P
100  18  2  0 0.61 1 C4H6O C2H5N4 C7H17N5O2P C13H28N9O3P