Mass Formula Description
27.9948 72.021 82.0419 110.0366 316.1787 2 4 3 1 5 4 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 2 5 3 1 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 72.021 82.0419 0 0 3 1 2 4 5 2 -43.9495 Br -> Cl Bromine to chlorine
6 82.0420 82.0419 0 0 0 0 0 3 1 2 5 4 3 -42.0470 -C3H6 Depropylation
10 110.0367 110.0367 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
6 122.0004 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
9 124.0161 0.0000 27.9948 0 0 110.0366 0 -28.0313 -C2H4 loss of ethylene
6 127.0032 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
74 138.0318 138.0314 0 0 0 0 0 -15.9949 -O Reduction
9 139.0029 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
5 140.0109 0.0000 27.9948 0 82.0419 0 0 -2.0157 -H2 Dehydrogenation
11 154.0269 0.0000 0 0 82.0419 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 154.0630 154.0629 2.0157 +H2 Hydrogenation
24 156.0424 0.0000 4.0313 +2H2 2x Hydrogenation
0 608.2734 608.2730 CO C3H4O2 C5H6O C6H6O2 C18H24N2O3 C33H40N2O9 0.08 670 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 1 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
  110.0366 27.9948 82.0419 72.0210 316.1787 608 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 82.0419 72.0210 0.0000 154 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
32   0.0000 0.0000 0.0000 0.0000 0.0000 0 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)
  110.0366 27.9948 0.0000 0.0000 0.0000 138 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 27.9948 82.0419 0.0000 0.0000 110 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 82.0419 0.0000 0.0000 82 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  37  9  1 176.0321 +C6H8O6 Glucuronidation
100  37  9  1 0.08 670 C6H6O2 CO C5H6O C3H4O2 C18H24N2O3 C33H40N2O9 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition