Mass Formula Description
61.0164 72.0574 84.021 124.0524 271.0844 3 1 2 4 5 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 0 3 2 1 4 5 11 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 124.0524 271.0844 -43.9495 Br -> Cl Bromine to chlorine
6 72.0575 72.0574 0 0 0 0 0 -42.0470 -C3H6 Depropylation
9 84.0211 84.0210 61.0164 72.0574 84.021 0 0 -42.0106 -C2H2O Deacetylation
19 124.0524 124.0524 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 142.0631 0.0000 61.0164 0 0 124.0524 0 -28.0313 -C2H4 loss of ethylene
16 156.0787 156.0784 0 72.0574 84.021 0 0 -17.9661 Cl -> OH substitution of OH for Cl
14 185.0688 185.0688 0 0 0 0 0 -15.9949 -O Reduction
34 188.0837 0.0000 0 0 0 124.0524 0 -14.0157 -CH2 Demethylation
100 217.0950 217.0948 0 0 84.021 0 0 -2.0157 -H2 Dehydrogenation
8 344.1620 0.0000 0 72.0574 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
55 395.1369 395.1368 2.0157 +H2 Hydrogenation
3 405.1784 0.0000 4.0313 +2H2 2x Hydrogenation
0 612.2319 612.2316 CH3NO2 C4H8O C4H4O2 C7H8O2 C15H13NO4 C31H36N2O11 0.05 619 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3NO2 C4H8O C4H4O2 C7H8O2 C7H17N3O6S C23H40N4O13S 0.17 169 14.0157 +CH2 Methylation
CH3NO2 C4H8O C4H4O2 C7H8O2 C9H14N5O3P C25H37N6O10P 0.21 136 15.9949 +O Oxidation
CH3NO2 C4H8O C4H4O2 C7H8O2 C7H19N3O4P2 C23H42N4O11P2 0.21 136 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CH3NO2 C4H8O C4H4O2 C7H8O2 C8H13N7O2S C24H36N8O9S 0.23 124 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3NO2 C4H8O C4H4O2 C7H8O2 C9H22NO2S2P C25H45N2O9S2P 0.31 92 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3NO2 C4H8O C4H4O2 C7H8O2 C16H9N5 C32H32N6O7 0.35 81 29.9742 CH3 -> COOH Methyl group oxidation to acid
  72.0574 84.0210 61.0164 124.0524 271.0844 612 CH3NO2 C4H8O C4H4O2 C7H8O2 C8H18NO7P C24H41N2O14P 0.51 55 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CH3NO2 C4H8O C4H4O2 C7H8O2 C8H15N7P2 C24H38N8O7P2 0.51 55 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 124.0524 271.0844 395 CH3NO2 C4H8O C4H4O2 C7H8O2 C11H9N7O2 C27H32N8O9 0.55 51 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CH3NO2 C4H8O C4H4O2 C7H8O2 C6H18N5O3SP C22H41N6O10SP 0.57 50 43.9495 Cl -> Br Chlorine to Bromine substitution
82   72.0574 84.0210 61.0164 0.0000 0.0000 217 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 61.0164 124.0524 0.0000 185 79.9568 +SO3 Sulfate ester formation
  72.0574 84.0210 0.0000 0.0000 0.0000 156 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)
  0.0000 0.0000 0.0000 124.0524 0.0000 124 90.0470 C7H6 Benzyl group addition
  0.0000 84.0210 0.0000 0.0000 0.0000 84 107.0041 +C2H5NO2S Taurine Conjugation
  72.0574 0.0000 0.0000 0.0000 0.0000 72 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  34  6  1 176.0321 +C6H8O6 Glucuronidation
100  35  8  1 0.05 619 C4H8O C4H4O2 CH3NO2 C7H8O2 C15H13NO4 C31H36N2O11 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  28  11  2 0.17 169 C4H8O C4H4O2 CH3NO2 C7H8O2 C7H17N3O6S C23H40N4O13S 307.0838 +C10H17N3O6S Glutathione addition
100  30  6  1 0.21 136 C4H8O C4H4O2 CH3NO2 C7H8O2 C9H14N5O3P C25H37N6O10P 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  27  6  1 0.21 136 C4H8O C4H4O2 CH3NO2 C7H8O2 C7H19N3O4P2 C23H42N4O11P2
100  30  11  2 0.23 124 C4H8O C4H4O2 CH3NO2 C7H8O2 C8H13N7O2S C24H36N8O9S
100  30  15  4 0.31 92 C4H8O C4H4O2 CH3NO2 C7H8O2 C9H22NO2S2P C25H45N2O9S2P
100  37  8  1 0.35 81 C4H8O C4H4O2 CH3NO2 C7H8O2 C16H9N5 C32H32N6O7
100  28  6  1 0.51 55 C4H8O C4H4O2 CH3NO2 C7H8O2 C8H18NO7P C24H41N2O14P
100  30  6  1 0.51 55 C4H8O C4H4O2 CH3NO2 C7H8O2 C8H15N7P2 C24H38N8O7P2
100  33  7  1 0.55 51 C4H8O C4H4O2 CH3NO2 C7H8O2 C11H9N7O2 C27H32N8O9
100  27  10  2 0.57 50 C4H8O C4H4O2 CH3NO2 C7H8O2 C6H18N5O3SP C22H41N6O10SP