Mass Formula Description
42.0104 67.0422 68.0262 81.0578 152.0751 1 2 3 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 42.0104 67.0422 0 81.0578 0 1 2 4 3 5 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 2 4 3 5 3 -43.9495 Br -> Cl Bromine to chlorine
3 54.0469 0.0000 0 0 0 0 0 1 2 5 3 4 2 -42.0470 -C3H6 Depropylation
3 66.0469 0.0000 0 0 0 0 0 1 2 5 3 4 3 -42.0106 -C2H2O Deacetylation
4 67.0422 67.0422 0 0 0 0 0 1 2 5 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
18 68.0262 68.0262 42.0104 67.0422 0 0 0 2 1 3 4 5 3 -28.0313 -C2H4 loss of ethylene
15 81.0578 81.0578 0 0 0 81.0578 0 2 1 4 3 5 2 -17.9661 Cl -> OH substitution of OH for Cl
25 109.0527 109.0526 0 0 68.0262 0 0 2 1 4 3 5 3 -15.9949 -O Reduction
2 147.1047 0.0000 0 67.0422 0 0 0 2 1 5 3 4 2 -14.0157 -CH2 Demethylation
3 149.0715 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
3 162.0792 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
3 162.1156 0.0000 2.0157 +H2 Hydrogenation
100 190.1105 190.1104 4.0313 +2H2 2x Hydrogenation
0 410.2118 410.2117 C2H2O C4H5N C4H4O C5H7N C8H9N2F C23H27N4O2F 0.07 256 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
  42.0104 67.0422 68.0262 81.0578 152.0751 410 31.9898 +O2 2x Oxidation
  42.0104 67.0422 0.0000 81.0578 0.0000 190 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
70   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)
  42.0104 67.0422 0.0000 0.0000 0.0000 109 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 81.0578 0.0000 81 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 68.0262 0.0000 0.0000 68 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 5   0.0000 67.0422 0.0000 0.0000 0.0000 67 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +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  26  4  0 176.0321 +C6H8O6 Glucuronidation
100  27  4  0 0.07 256 C2H2O C4H5N C4H4O C5H7N C8H9N2F C23H27N4O2F 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition