Mass Formula Description
29.0264 70.0418 85.0528 98.0368 107.0484 2 3 5 1 4 1 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
29.0264 70.0418 85.0528 0 107.0484 8 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
80 70.0418 70.0418 0 0 0 0 0 -42.0470 -C3H6 Depropylation
4 85.0527 85.0528 29.0264 0 0 98.0368 107.0484 -42.0106 -C2H2O Deacetylation
8 99.0683 99.0682 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 127.0632 127.0632 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 155.0946 155.0946 0 70.0418 85.0528 0 0 -17.9661 Cl -> OH substitution of OH for Cl
3 218.0802 0.0000 29.0264 0 0 98.0368 0 -15.9949 -O Reduction
4 219.0881 0.0000 29.0264 70.0418 0 0 0 -14.0157 -CH2 Demethylation
94 234.1116 234.1116 0 0 85.0528 0 0 -2.0157 -H2 Dehydrogenation
7 246.1116 0.0000 0 70.0418 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
14 274.1428 0.0000 2.0157 +H2 Hydrogenation
2 291.1694 291.1694 4.0313 +2H2 2x Hydrogenation
0 389.2063 389.2062 CH3N C4H6O C4H7NO C5H6O2 C5H5N3 C19H27N5O4 0.06 767 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3N C2H4N3 C4H7NO C5H6O2 C7H7O C19H27N5O4 0.55 84 14.0157 +CH2 Methylation
CH3N C2H4N3 C4H7NO C3H4N3O C5H5N3 C15H23N11O2 0.54 78 15.9949 +O Oxidation
CH3N C4H6O C4H7NO C3H4N3O C7H7O C19H27N5O4 0.57 74 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CH3N C2H4N3 C2H5N4 C5H6O2 C5H5N3 C15H23N11O2 0.54 57 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3N C4H6O C2H5N4 C3H4N3O C5H5N3 C15H23N11O2 0.56 55 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3N C4H6O C2H5N4 C5H6O2 C7H7O C19H27N5O4 0.57 54 29.9742 CH3 -> COOH Methyl group oxidation to acid
  98.0368 29.0264 70.0418 107.0484 85.0528 389 CH3N C2H4N3 C2H5N4 C3H4N3O C7H7O C15H23N11O2 1.05 30 31.9898 +O2 2x Oxidation
  0.0000 29.0264 70.0418 107.0484 85.0528 291 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 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 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
82   98.0368 29.0264 0.0000 107.0484 0.0000 234 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 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 70.0418 0.0000 85.0528 155 79.9663 +PO3H Phosphate ester formation
subfragments 5   98.0368 29.0264 0.0000 0.0000 0.0000 127 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 29.0264 70.0418 0.0000 0.0000 99 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 85.0528 85 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 70.0418 0.0000 0.0000 70 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  3  0 176.0321 +C6H8O6 Glucuronidation
100  23  3  0 0.06 767 C5H6O2 CH3N C4H6O C5H5N3 C4H7NO C19H27N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  23  3  0 0.55 84 C5H6O2 CH3N C2H4N3 C7H7O C4H7NO C19H27N5O4 307.0838 +C10H17N3O6S Glutathione addition
100  20  2  0 0.54 78 C3H4N3O CH3N C2H4N3 C5H5N3 C4H7NO C15H23N11O2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  23  3  0 0.57 74 C3H4N3O CH3N C4H6O C7H7O C4H7NO C19H27N5O4
100  21  2  0 0.54 57 C5H6O2 CH3N C2H4N3 C5H5N3 C2H5N4 C15H23N11O2
100  21  2  0 0.56 55 C3H4N3O CH3N C4H6O C5H5N3 C2H5N4 C15H23N11O2
100  23  3  0 0.57 54 C5H6O2 CH3N C4H6O C7H7O C2H5N4 C19H27N5O4
100  21  2  0 1.05 30 C3H4N3O CH3N C2H4N3 C7H7O C2H5N4 C15H23N11O2