Mass Formula Description
45.0212 85.0162 105.0579 114.014 1 3 4 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 4 3 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 85.0162 105.0579 114.014 -43.9495 Br -> Cl Bromine to chlorine
1 69.0578 0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
100 105.0579 105.0579 0 0 0 0 -42.0106 -C2H2O Deacetylation
44 159.0355 159.0352 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
36 173.0478 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
8 190.0743 190.0741 0 85.0162 105.0579 0 -17.9661 Cl -> OH substitution of OH for Cl
34 191.0406 0.0000 0 0 0 0 -15.9949 -O Reduction
4 210.0642 0.0000 45.0212 0 0 114.014 -14.0157 -CH2 Demethylation
2 217.0199 0.0000 0 0 105.0579 0 -2.0157 -H2 Dehydrogenation
1 288.0933 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 304.0884 304.0881 2.0157 +H2 Hydrogenation
10 332.0833 0.0000 4.0313 +2H2 2x Hydrogenation
0 349.1097 349.1093 CH3NO C3H3NO2 C7H7N C5H6OS C16H19N3O4S CH3NO C3H3NO2 C7H7N C5H6OS 0.12 178 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 1 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
  45.0212 114.0140 85.0162 105.0579   349 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 114.0140 85.0162 105.0579   304 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
58   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  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 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 85.0162 105.0579   190 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 19   45.0212 114.0140 0.0000 0.0000   159 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 105.0579   105 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  19  7  1 176.0321 +C6H8O6 Glucuronidation
100  19  7  1 0.12 178 CH3NO C5H6OS C3H3NO2 C7H7N C16H19N3O4S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition