Mass Formula Description
39.011 46.0055 78.0468 80.9886 105.0579 1 3 2 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 78.0468 80.9886 0 1 4 2 3 5 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 4 2 3 5 3 -43.9495 Br -> Cl Bromine to chlorine
9 69.0579 0.0000 0 0 0 0 0 1 5 2 3 4 2 -42.0470 -C3H6 Depropylation
17 78.0469 78.0468 39.011 0 78.0468 0 0 1 5 2 3 4 3 -42.0106 -C2H2O Deacetylation
4 84.9986 0.0000 0 0 0 0 0 1 5 2 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
8 90.0470 0.0000 0 0 0 0 0 2 1 3 4 5 2 -28.0313 -C2H4 loss of ethylene
100 105.0579 105.0579 0 0 0 0 105.0579 2 1 3 5 4 3 -17.9661 Cl -> OH substitution of OH for Cl
17 112.9936 0.0000 0 0 0 0 0 3 1 2 4 5 3 -15.9949 -O Reduction
21 113.0300 0.0000 0 0 0 0 0 3 1 4 5 2 2 -14.0157 -CH2 Demethylation
21 117.0579 117.0578 0 0 78.0468 0 0 -2.0157 -H2 Dehydrogenation
5 120.0034 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
6 145.0528 0.0000 2.0157 +H2 Hydrogenation
6 159.0355 159.0354 4.0313 +2H2 2x Hydrogenation
0 349.1096 349.1098 C2HN CH2O2 C6H6 H3NO2S C7H7N C16H19N3O4S 0.08 462 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
  39.0110 78.0468 46.0055 80.9886 105.0579 349 31.9898 +O2 2x Oxidation
  0.0000 78.0468 0.0000 80.9886 0.0000 159 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
49   39.0110 78.0468 0.0000 0.0000 0.0000 117 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 105.0579 105 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 78.0468 0.0000 0.0000 0.0000 78 107.0041 +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  20  7  1 176.0321 +C6H8O6 Glucuronidation
100  20  7  1 0.08 462 C2HN C6H6 CH2O2 H3NO2S C7H7N C16H19N3O4S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition