Mass Formula Description
38.0154 51.0222 54.0109 56.0262 100.9932 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 38.0154 51.0222 54.0109 56.0262 0 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 38.0154 51.0222 0 56.0262 0 -43.9495 Br -> Cl Bromine to chlorine
17 64.9697 0.0000 38.0154 51.0222 54.0109 0 0 -42.0470 -C3H6 Depropylation
34 94.0419 94.0416 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
9 107.0483 107.0484 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
41 118.0532 0.0000 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
57 119.0372 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
14 121.0528 0.0000 0 0 0 0 0 -15.9949 -O Reduction
18 122.0368 0.0000 0 51.0222 0 56.0262 0 -14.0157 -CH2 Demethylation
22 132.0450 0.0000 38.0154 0 0 56.0262 0 -2.0157 -H2 Dehydrogenation
100 143.0484 143.0485 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
82 145.0640 145.0638 2.0157 +H2 Hydrogenation
8 199.0749 199.0747 4.0313 +2H2 2x Hydrogenation
0 300.0681 300.0679 C3H2 C4H3 CN3 C3H4O C3H3NOS C14H12N4O2S 0.71 61 13.9793 CH2OH -> COOH Oxidation of alcohols
C3H2 C4H3 C3H2O CH2N3 C3H3NOS C14H12N4O2S 0.71 61 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
  38.0154 51.0222 54.0109 56.0262 100.9932 300 31.9898 +O2 2x Oxidation
  38.0154 51.0222 54.0109 56.0262 0.0000 199 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   38.0154 51.0222 0.0000 56.0262 0.0000 145 42.0470 +C3H6 addition of a propyl group
  38.0154 51.0222 54.0109 0.0000 0.0000 143 43.9495 Cl -> Br Chlorine to Bromine substitution
44   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 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 5   0.0000 51.0222 0.0000 56.0262 0.0000 107 90.0470 C7H6 Benzyl group addition
  38.0154 0.0000 0.0000 56.0262 0.0000 94 107.0041 +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 No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  18  6  1 176.0321 +C6H8O6 Glucuronidation
100  18  6  1 0.71 61 C3H2 C4H3 CN3 C3H4O C3H3NOS C14H12N4O2S 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  18  6  1 0.71 61 C3H2 C4H3 C3H2O CH2N3 C3H3NOS C14H12N4O2S 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition