Mass Formula Description
27.9949 76.0192 92.0374 96.0211 105.995 1 3 4 2 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 76.0192 92.0374 0 0 1 3 5 2 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 27.9949 0 0 96.0211 0 1 4 3 2 5 2 -43.9495 Br -> Cl Bromine to chlorine
9 79.0422 0.0000 0 0 0 0 0 1 4 5 2 3 2 -42.0470 -C3H6 Depropylation
10 91.0422 0.0000 0 0 0 0 0 1 5 3 2 4 3 -42.0106 -C2H2O Deacetylation
23 92.0375 92.0374 0 0 0 0 0 1 5 4 2 3 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
8 93.0341 0.0000 0 0 0 96.0211 0 2 3 4 1 5 2 -28.0313 -C2H4 loss of ethylene
5 94.0419 0.0000 0 0 0 0 0 2 3 5 1 4 3 -17.9661 Cl -> OH substitution of OH for Cl
100 96.0212 96.0211 0 0 0 0 0 2 4 3 1 5 2 -15.9949 -O Reduction
6 107.0134 0.0000 0 0 92.0374 0 0 2 5 3 1 4 3 -14.0157 -CH2 Demethylation
93 109.0290 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
9 123.0321 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
14 124.0161 124.0160 2.0157 +H2 Hydrogenation
14 168.0575 168.0566 4.0313 +2H2 2x Hydrogenation
0 398.0685 398.0676 CO C5H2N C5H4N2 C5H4O2 C2H4NO2S C18H14N4O5S 0.37 103 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
  27.9949 96.0211 76.0192 92.0374 105.9950 398 31.9898 +O2 2x Oxidation
  0.0000 0.0000 76.0192 92.0374 0.0000 168 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   27.9949 96.0211 0.0000 0.0000 0.0000 124 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
35   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 96.0211 0.0000 0.0000 0.0000 96 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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 9   0.0000 0.0000 0.0000 92.0374 0.0000 92 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  22  8  1 176.0321 +C6H8O6 Glucuronidation
100  22  8  1 0.37 103 CO C5H4O2 C5H2N C5H4N2 C2H4NO2S C18H14N4O5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition