Mass Formula Description
30.0104 44.0262 58.0418 110.073 482.3245 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 44.0262 0 110.073 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
45 58.0419 58.0418 0 0 0 0 0 -42.0470 -C3H6 Depropylation
11 72.0576 0.0000 0 0 0 110.073 0 -42.0106 -C2H2O Deacetylation
12 74.0369 74.0366 0 44.0262 58.0418 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
15 86.0368 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 88.0524 88.0522 30.0104 0 58.0418 0 0 -17.9661 Cl -> OH substitution of OH for Cl
12 100.0524 0.0000 0 0 0 0 0 -15.9949 -O Reduction
63 102.0681 102.0680 30.0104 44.0262 0 0 0 -14.0157 -CH2 Demethylation
7 110.0731 110.0730 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
18 112.0888 0.0000 0 0 58.0418 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
7 124.0889 0.0000 2.0157 +H2 Hydrogenation
9 154.0994 154.0992 4.0313 +2H2 2x Hydrogenation
0 724.4762 724.4759 CH2O C2H4O C3H6O C7H10O C27H46O7 C40H68O11 0.11 566 13.9793 CH2OH -> COOH Oxidation of alcohols
14.0157 +CH2 Methylation
15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 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
  30.0104 44.0262 58.0418 110.0730 482.3245 724 31.9898 +O2 2x Oxidation
  0.0000 44.0262 0.0000 110.0730 0.0000 154 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
37   0.0000 0.0000 0.0000 110.0730 0.0000 110 57.0215 C2H3NO Glycine conjugate formation
  0.0000 44.0262 58.0418 0.0000 0.0000 102 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
  30.0104 0.0000 58.0418 0.0000 0.0000 88 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)
partition number 3   30.0104 44.0262 0.0000 0.0000 0.0000 74 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 58.0418 0.0000 0.0000 58 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  45  12  2 176.0321 +C6H8O6 Glucuronidation
100  45  12  2 0.11 566 CH2O C2H4O C3H6O C7H10O C27H46O7 C40H68O11 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition