Mass Formula Description
28.0313 46.0054 71.0006 113.0299 143.0371 1 3 4 5 2 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 28.0313 0 71.0006 0 143.0371 1 4 3 5 2 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 5 3 4 2 2 -43.9495 Br -> Cl Bromine to chlorine
4 86.0190 0.0000 0 0 0 0 0 1 5 4 3 2 3 -42.0470 -C3H6 Depropylation
100 113.0299 113.0299 28.0313 0 0 0 143.0371 2 3 1 5 4 3 -42.0106 -C2H2O Deacetylation
11 127.0421 0.0000 0 46.0054 0 113.0299 0 2 4 1 5 3 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
35 129.0579 0.0000 0 0 0 0 143.0371 2 5 1 3 4 3 -28.0313 -C2H4 loss of ethylene
5 141.0249 0.0000 0 0 0 0 0 3 1 5 2 4 2 -17.9661 Cl -> OH substitution of OH for Cl
85 143.0371 143.0371 0 0 0 0 0 3 4 1 5 2 2 -15.9949 -O Reduction
94 159.0354 159.0353 0 0 0 0 0 4 1 3 2 5 2 -14.0157 -CH2 Demethylation
41 171.0684 171.0684 0 0 0 113.0299 0 -2.0157 -H2 Dehydrogenation
16 187.0633 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
4 198.0793 0.0000 2.0157 +H2 Hydrogenation
8 242.0692 242.0690 4.0313 +2H2 2x Hydrogenation
0 401.1045 401.1043 C2H4 CH2O2 C2HNO2 C5H7NS C9H5NO C19H19N3O5S 0.05 897 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
  28.0313 143.0371 46.0054 71.0006 113.0299 401 31.9898 +O2 2x Oxidation
  28.0313 143.0371 0.0000 71.0006 0.0000 242 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
63   28.0313 143.0371 0.0000 0.0000 0.0000 171 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 46.0054 0.0000 113.0299 159 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 143.0371 0.0000 0.0000 0.0000 143 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 1   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 113.0299 113 107.0041 +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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  8  1 176.0321 +C6H8O6 Glucuronidation
100  23  8  1 0.05 897 C2H4 C9H5NO CH2O2 C2HNO2 C5H7NS C19H19N3O5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition