Mass Formula Description
25.9793 27.0108 65.9871 76.0312 125.0036 1 2 5 3 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 25.9793 27.0108 0 76.0312 125.0036 1 2 5 4 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 3 4 2 5 3 -43.9495 Br -> Cl Bromine to chlorine
3 67.0058 0.0000 0 27.0108 0 76.0312 125.0036 1 3 4 5 2 3 -42.0470 -C3H6 Depropylation
100 103.0423 103.0420 0 0 0 0 0 1 3 5 2 4 2 -42.0106 -C2H2O Deacetylation
15 117.0217 0.0000 0 0 0 0 0 1 3 5 4 2 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
13 152.0141 152.0144 0 0 0 0 0 2 4 1 3 5 2 -28.0313 -C2H4 loss of ethylene
20 152.9982 0.0000 0 0 0 0 0 2 4 1 5 3 2 -17.9661 Cl -> OH substitution of OH for Cl
20 180.0091 0.0000 0 27.0108 0 0 125.0036 3 2 5 1 4 3 -15.9949 -O Reduction
3 192.0694 0.0000 0 0 0 0 0 5 2 1 3 4 3 -14.0157 -CH2 Demethylation
3 220.0629 0.0000 0 27.0108 0 76.0312 0 -2.0157 -H2 Dehydrogenation
2 228.0456 228.0456 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
5 229.0294 0.0000 2.0157 +H2 Hydrogenation
5 254.0249 254.0249 4.0313 +2H2 2x Hydrogenation
0 320.0120 320.0120 CH-2O CHN CH3OCl C6H4 C6H4NCl C15H10N2O2Cl2 0.15 73 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
  25.9793 27.0108 76.0312 125.0036 65.9871 320 31.9898 +O2 2x Oxidation
  25.9793 27.0108 76.0312 125.0036 0.0000 254 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 27.0108 76.0312 125.0036 0.0000 228 43.9495 Cl -> Br Chlorine to Bromine substitution
41   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)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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 27.0108 0.0000 125.0036 0.0000 152 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 54   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 27.0108 76.0312 0.0000 0.0000 103 107.0041 +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  17  66  11 176.0321 +C6H8O6 Glucuronidation
100  17  66  11 0.15 73 CH-2O CHN C6H4 C6H4NCl CH3OCl C15H10N2O2Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition