Mass Formula Description
61.0164 83.001 124.0524 156.0784 188.0834 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
61.0164 0 0 156.0784 188.0834 5 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 83.001 124.0524 0 188.0834 -43.9495 Br -> Cl Bromine to chlorine
6 72.0575 0.0000 0 0 0 156.0784 188.0834 -42.0470 -C3H6 Depropylation
9 84.0211 0.0000 61.0164 0 0 156.0784 0 -42.0106 -C2H2O Deacetylation
19 124.0524 124.0524 0 0 0 0 188.0834 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 142.0631 0.0000 61.0164 0 124.0524 0 0 -28.0313 -C2H4 loss of ethylene
16 156.0787 156.0784 0 0 0 156.0784 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 188.0834 0 0 124.0524 0 0 -14.0157 -CH2 Demethylation
100 217.0950 217.0948 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
8 344.1620 344.1618 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
55 395.1369 395.1368 2.0157 +H2 Hydrogenation
3 405.1784 405.1782 4.0313 +2H2 2x Hydrogenation
0 612.2319 612.2316 CH3NO2 C3HNO2 C7H8O2 C8H12O3 C12H12O2 C31H36N2O11 0.16 218 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3NO2 C3HNO2 C7H8O2 C8H12O3 C8H8N6 C27H32N8O9 0.54 26 14.0157 +CH2 Methylation
CH3NO2 C3HNO2 C7H8O2 C8H12O3 C5H12N6S C24H36N8O9S 0.34 24 15.9949 +O Oxidation
CH3NO2 C3HNO2 C7H8O2 C4H8N6O C12H12O2 C27H32N8O9 0.58 16 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CH3NO2 C3HNO2 C7H8O2 C4H8N6O C5H12N6S C20H32N14O7S 0.76 11 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
  61.0164 83.0010 124.0524 156.0784 188.0834 612 31.9898 +O2 2x Oxidation
  61.0164 0.0000 0.0000 156.0784 188.0834 405 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 83.0010 124.0524 0.0000 188.0834 395 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 156.0784 188.0834 344 43.9495 Cl -> Br Chlorine to Bromine substitution
83   61.0164 0.0000 0.0000 156.0784 0.0000 217 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 188.0834 188 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  61.0164 0.0000 124.0524 0.0000 0.0000 185 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 156.0784 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 124.0524 0.0000 0.0000 124 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  34  6  1 176.0321 +C6H8O6 Glucuronidation
100  35  8  1 0.16 218 CH3NO2 C3HNO2 C7H8O2 C8H12O3 C12H12O2 C31H36N2O11 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  33  7  1 0.54 26 CH3NO2 C3HNO2 C7H8O2 C8H12O3 C8H8N6 C27H32N8O9 307.0838 +C10H17N3O6S Glutathione addition
100  30  11  2 0.34 24 CH3NO2 C3HNO2 C7H8O2 C8H12O3 C5H12N6S C24H36N8O9S 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  33  7  1 0.58 16 CH3NO2 C3HNO2 C7H8O2 C4H8N6O C12H12O2 C27H32N8O9
100  28  10  2 0.76 11 CH3NO2 C3HNO2 C7H8O2 C4H8N6O C5H12N6S C20H32N14O7S