Mass Formula Description
17.0264 41.9564 42.0218 53.0264 183.0134 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0264 41.9564 42.0218 53.0264 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 41.9564 42.0218 53.0264 0 -43.9495 Br -> Cl Bromine to chlorine
17 53.0266 53.0264 0 0 0 0 0 -42.0470 -C3H6 Depropylation
5 68.0374 0.0000 17.0264 41.9564 0 53.0264 0 -42.0106 -C2H2O Deacetylation
30 69.9877 0.0000 17.0264 41.9564 42.0218 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
30 70.0531 70.0528 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
6 84.0436 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
12 84.9986 0.0000 17.0264 0 0 53.0264 0 -15.9949 -O Reduction
3 101.0048 101.0046 0 0 0 0 0 -14.0157 -CH2 Demethylation
100 112.0095 112.0092 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
7 113.0173 0.0000 0 0 0 53.0264 0 -1.0316 CH4N -> CHO Oxidative Deamination
46 137.0048 137.0046 2.0157 +H2 Hydrogenation
17 154.0313 154.0310 4.0313 +2H2 2x Hydrogenation
0 337.0449 337.0444 H3N CH-2S CH2N2 C3H3N C3H9N3O2S2 C8H15N7O2S3 0.15 47 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
  17.0264 41.9564 42.0218 53.0264 183.0134 337 31.9898 +O2 2x Oxidation
  17.0264 41.9564 42.0218 53.0264 0.0000 154 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 41.9564 42.0218 53.0264 0.0000 137 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
59   17.0264 41.9564 0.0000 53.0264 0.0000 112 57.0215 C2H3NO Glycine conjugate formation
  17.0264 41.9564 42.0218 0.0000 0.0000 101 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   17.0264 0.0000 0.0000 53.0264 0.0000 70 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   0.0000 0.0000 0.0000 0.0000 0.0000 0 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 53.0264 0.0000 53 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  14  15  2 176.0321 +C6H8O6 Glucuronidation
100  14  15  2 0.15 47 H3N CH-2S CH2N2 C3H3N C3H9N3O2S2 C8H15N7O2S3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition