Mass Formula Description
61.0164 72.0574 84.021 188.0834 207.0534 1 2 3 4 5 4 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
61.0164 72.0574 84.021 188.0834 0 1 2 4 3 5 8 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 188.0834 207.0534 1 3 2 4 5 2 -43.9495 Br -> Cl Bromine to chlorine
6 72.0575 72.0574 0 72.0574 84.021 188.0834 0 1 4 2 3 5 3 -42.0470 -C3H6 Depropylation
9 84.0211 84.0210 61.0164 72.0574 84.021 0 0 -42.0106 -C2H2O Deacetylation
19 124.0524 0.0000 0 0 0 188.0834 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 142.0631 0.0000 0 0 0 0 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 0.0000 0 0 0 0 0 -15.9949 -O Reduction
34 188.0837 188.0834 0 0 0 0 0 -14.0157 -CH2 Demethylation
100 217.0950 217.0948 0 0 84.021 0 0 -2.0157 -H2 Dehydrogenation
8 344.1620 344.1618 0 72.0574 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 C4H8O C4H4O2 C12H12O2 C10H9NO4 C31H36N2O11 0.17 212 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3NO2 C4H8O C4H4O2 C12H12O2 C11H5N5 C32H32N6O7 0.35 61 14.0157 +CH2 Methylation
CH3NO2 C4H8O C4H4O2 C8H8N6 C10H9NO4 C27H32N8O9 0.55 26 15.9949 +O Oxidation
CH3NO2 C4H8O C4H4O2 C5H12N6S C10H9NO4 C24H36N8O9S 0.35 23 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 CH3NO2 C4H8O C4H4O2 C8H8N6 C11H5N5 C28H28N12O5 0.73 19 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3NO2 C4H8O C4H4O2 C5H12N6S C11H5N5 C25H32N12O5S 0.53 15 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3NO2 C4H8O C4H4O2 C12H12O2 C6H5N7O2 C27H32N8O9 0.67 6 29.9742 CH3 -> COOH Methyl group oxidation to acid
  61.0164 72.0574 84.0210 188.0834 207.0534 612 CH3NO2 C4H8O C4H4O2 C5H12N6S C6H5N7O2 C20H32N14O7S 0.85 5 31.9898 +O2 2x Oxidation
  61.0164 72.0574 84.0210 188.0834 0.0000 405 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 188.0834 207.0534 395 42.0470 +C3H6 addition of a propyl group
  0.0000 72.0574 84.0210 188.0834 0.0000 344 43.9495 Cl -> Br Chlorine to Bromine substitution
86   61.0164 72.0574 84.0210 0.0000 0.0000 217 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 188.0834 0.0000 188 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 72.0574 84.0210 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 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 84.0210 0.0000 0.0000 84 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 72.0574 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 0.17 212 CH3NO2 C4H8O C4H4O2 C12H12O2 C10H9NO4 C31H36N2O11 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  37  8  1 0.35 61 CH3NO2 C4H8O C4H4O2 C12H12O2 C11H5N5 C32H32N6O7 307.0838 +C10H17N3O6S Glutathione addition
100  33  7  1 0.55 26 CH3NO2 C4H8O C4H4O2 C8H8N6 C10H9NO4 C27H32N8O9 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  31  11  2 0.35 23 CH3NO2 C4H8O C4H4O2 C5H12N6S C10H9NO4 C24H36N8O9S
100  35  7  1 0.73 19 CH3NO2 C4H8O C4H4O2 C8H8N6 C11H5N5 C28H28N12O5
100  33  11  2 0.53 15 CH3NO2 C4H8O C4H4O2 C5H12N6S C11H5N5 C25H32N12O5S
100  33  7  1 0.67 6 CH3NO2 C4H8O C4H4O2 C12H12O2 C6H5N7O2 C27H32N8O9
100  28  10  2 0.85 5 CH3NO2 C4H8O C4H4O2 C5H12N6S C6H5N7O2 C20H32N14O7S