Mass Formula Description
27.9948 27.9948 29.9978 29.9978 68.026 1 3 4 5 2 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 27.9948 27.9948 0 29.9978 68.026 2 1 4 5 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 2 1 5 4 3 3 -43.9495 Br -> Cl Bromine to chlorine
5 67.0184 0.0000 27.9948 0 29.9978 0 68.026 2 3 1 5 4 3 -42.0470 -C3H6 Depropylation
22 68.0263 68.0260 27.9948 27.9948 0 0 68.026 2 4 1 5 3 2 -42.0106 -C2H2O Deacetylation
12 70.0055 0.0000 0 0 0 0 0 2 5 1 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
4 80.0263 0.0000 0 0 0 0 0 2 5 4 3 1 4 -28.0313 -C2H4 loss of ethylene
100 96.0212 96.0208 27.9948 0 0 0 68.026 3 1 4 5 2 3 -17.9661 Cl -> OH substitution of OH for Cl
15 110.0242 0.0000 0 0 0 0 0 3 1 5 4 2 3 -15.9949 -O Reduction
6 121.0164 0.0000 0 0 0 0 0 3 4 1 5 2 2 -14.0157 -CH2 Demethylation
69 124.0161 124.0156 0 0 0 0 68.026 -2.0157 -H2 Dehydrogenation
36 126.0191 126.0186 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
5 138.0191 0.0000 2.0157 +H2 Hydrogenation
17 154.0141 154.0134 4.0313 +2H2 2x Hydrogenation
0 184.0120 184.0112 CO CO NO NO C4H4O C6H4N2O5 0.16 175 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
  27.9948 68.0260 27.9948 29.9978 29.9978 184 31.9898 +O2 2x Oxidation
  27.9948 68.0260 27.9948 0.0000 29.9978 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
  27.9948 68.0260 0.0000 29.9978 0.0000 126 43.9495 Cl -> Br Chlorine to Bromine substitution
75   27.9948 68.0260 27.9948 0.0000 0.0000 124 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)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  27.9948 68.0260 0.0000 0.0000 0.0000 96 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 68.0260 0.0000 0.0000 0.0000 68 107.0041 +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  8  1  0 176.0321 +C6H8O6 Glucuronidation
100  7  1  0 0.16 175 CO C4H4O CO NO NO C6H4N2O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition