Mass Formula Description
18.01 45.0579 57.0202 96.0375 108.0375 1 2 3 5 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 45.0579 57.0202 96.0375 108.0375 1 2 4 3 5 4 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 57.0202 96.0375 108.0375 1 2 4 5 3 2 -43.9495 Br -> Cl Bromine to chlorine
5 57.0578 0.0000 0 0 0 0 0 1 2 5 3 4 2 -42.0470 -C3H6 Depropylation
100 108.0375 108.0375 0 0 0 0 0 1 4 2 5 3 3 -42.0106 -C2H2O Deacetylation
14 115.0421 0.0000 0 0 0 0 0 1 4 3 2 5 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
5 155.0734 0.0000 0 0 0 0 0 1 4 3 5 2 3 -28.0313 -C2H4 loss of ethylene
11 165.0577 165.0577 0 0 57.0202 0 108.0375 1 4 5 2 3 3 -17.9661 Cl -> OH substitution of OH for Cl
6 220.0562 0.0000 0 0 0 0 0 1 5 2 3 4 3 -15.9949 -O Reduction
19 233.0640 0.0000 0 0 0 0 0 1 5 2 4 3 2 -14.0157 -CH2 Demethylation
8 241.0890 0.0000 0 0 0 0 108.0375 -2.0157 -H2 Dehydrogenation
12 246.0717 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
61 261.0952 261.0952 2.0157 +H2 Hydrogenation
5 306.1531 306.1531 4.0313 +2H2 2x Hydrogenation
0 324.1640 324.1631 H2O C2H7N C2H3NO C6H5F C7H5F C17H22N2O2F2 0.38 69 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C2H7N C2H3NO C6H5F C2H8N2OS C12H25N4O3SF 0.72 46 14.0157 +CH2 Methylation
H2O C2H7N C2H3NO C6H5F C4H6OF2 C14H23N2O3F3 0.62 24 15.9949 +O Oxidation
H2O C2H7N C2H3NO C3H6OF2 C7H5F C14H23N2O3F3 0.60 23 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
  18.0100 45.0579 57.0202 108.0375 96.0375 324 31.9898 +O2 2x Oxidation
  0.0000 45.0579 57.0202 108.0375 96.0375 306 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 57.0202 108.0375 96.0375 261 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
48   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 57.0202 108.0375 0.0000 165 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)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 108.0375 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  20  2  0 176.0321 +C6H8O6 Glucuronidation
100  20  2  0 0.38 69 H2O C2H7N C2H3NO C7H5F C6H5F C17H22N2O2F2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  16  6  1 0.72 46 H2O C2H7N C2H3NO C2H8N2OS C6H5F C12H25N4O3SF 307.0838 +C10H17N3O6S Glutathione addition
100  16  2  0 0.62 24 H2O C2H7N C2H3NO C4H6OF2 C6H5F C14H23N2O3F3 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  16  2  0 0.60 23 H2O C2H7N C2H3NO C7H5F C3H6OF2 C14H23N2O3F3