Mass Formula Description
28.0312 42.0469 77.9762 78.9832 108.056 1 2 3 5 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 42.0469 77.9762 78.9832 108.056 1 2 5 3 4 2 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 4 2 5 3 3 -43.9495 Br -> Cl Bromine to chlorine
19 107.0497 0.0000 0 0 77.9762 78.9832 108.056 1 4 5 2 3 3 -42.0470 -C3H6 Depropylation
4 108.0575 108.0560 0 0 0 0 0 1 5 2 4 3 2 -42.0106 -C2H2O Deacetylation
9 138.0140 0.0000 0 0 0 0 0 1 5 3 4 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
10 186.0325 186.0322 0 0 0 0 0 1 5 4 2 3 2 -28.0313 -C2H4 loss of ethylene
100 187.0398 187.0392 0 0 0 78.9832 108.056 1 5 4 3 2 3 -17.9661 Cl -> OH substitution of OH for Cl
3 201.0555 0.0000 0 0 77.9762 0 108.056 5 1 3 4 2 3 -15.9949 -O Reduction
16 217.9804 0.0000 0 0 0 0 0 5 1 4 3 2 3 -14.0157 -CH2 Demethylation
11 247.9910 0.0000 0 0 0 0 108.056 -2.0157 -H2 Dehydrogenation
55 265.0175 265.0154 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
6 266.0015 0.0000 2.0157 +H2 Hydrogenation
17 307.0644 307.0623 4.0313 +2H2 2x Hydrogenation
0 335.0956 335.0935 C2H4 C3H6 CH2O2S H2NO2P C7H8O C13H22NO5SP 0.77 8 13.9793 CH2OH -> COOH Oxidation of alcohols
C2H4 C3H6 HNO2P CH3O2S C7H8O C13H22NO5SP 1.10 5 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
  28.0312 42.0469 77.9762 108.0560 78.9832 335 31.9898 +O2 2x Oxidation
  0.0000 42.0469 77.9762 108.0560 78.9832 307 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 77.9762 108.0560 78.9832 265 43.9495 Cl -> Br Chlorine to Bromine substitution
59   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 108.0560 78.9832 187 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 77.9762 108.0560 0.0000 186 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 108.0560 0.0000 108 107.0041 +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  16  7  1 176.0321 +C6H8O6 Glucuronidation
100  15  7  1 0.77 8 C2H4 C3H6 CH2O2S C7H8O H2NO2P C13H22NO5SP 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  15  7  1 1.10 5 C2H4 C3H6 HNO2P C7H8O CH3O2S C13H22NO5SP 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition