Mass Formula Description
27.9948 55.0548 93.0578 132.0449 1 2 3 4 2 9 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 55.0548 93.0578 132.0449 1 2 4 3 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 1 3 2 4 2 -43.9495 Br -> Cl Bromine to chlorine
7 83.0735 0.0000 0 0 0 0 1 3 4 2 2 -42.0470 -C3H6 Depropylation
100 93.0579 93.0578 0 0 0 0 1 4 2 3 2 -42.0106 -C2H2O Deacetylation
11 96.0575 0.0000 0 0 0 0 1 4 3 2 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
82 132.0450 132.0449 0 0 0 0 4 2 3 1 3 -28.0313 -C2H4 loss of ethylene
10 156.0815 0.0000 0 0 0 0 4 3 1 2 3 -17.9661 Cl -> OH substitution of OH for Cl
10 158.0606 0.0000 0 0 0 132.0449 4 3 2 1 3 -15.9949 -O Reduction
9 159.1048 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
7 161.1205 0.0000 0 0 93.0578 0 -2.0157 -H2 Dehydrogenation
11 169.0892 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 171.1048 0.0000 2.0157 +H2 Hydrogenation
17 280.1576 280.1575 4.0313 +2H2 2x Hydrogenation
0 308.1525 308.1523 CO C4H7 C6H7N C8H6NO C19H20N2O2 CO C4H7 C6H7N C8H6NO 0.08 549 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
  27.9948 55.0548 93.0578 132.0449   308 31.9898 +O2 2x Oxidation
  0.0000 55.0548 93.0578 132.0449   280 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   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 43.9495 Cl -> Br Chlorine to Bromine substitution
45   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 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 132.0449   132 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 6   0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 93.0578 0.0000   93 107.0041 +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  22  3  0 176.0321 +C6H8O6 Glucuronidation
100  22  3  0 0.08 549 CO C4H7 C6H7N C8H6NO C19H20N2O2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition