Mass Formula Description
63.9618 91.0422 98.0478 1 2 3 2 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
5 91.0422 91.0422 0 91.0422 98.0478 -42.0470 -C3H6 Depropylation
12 107.0371 0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
11 145.0639 0.0000 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
50 146.0718 0.0000 63.9618 91.0422 0 -28.0313 -C2H4 loss of ethylene
13 147.0796 0.0000 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
100 155.0041 155.0040 0 0 0 -15.9949 -O Reduction
15 159.0795 0.0000 0 0 0 -14.0157 -CH2 Demethylation
94 187.0746 0.0000 0 0 0 -2.0157 -H2 Dehydrogenation
38 189.0902 189.0900 0 91.0422 0 -1.0316 CH4N -> CHO Oxidative Deamination
34 193.0309 0.0000 2.0157 +H2 Hydrogenation
11 235.0415 0.0000 4.0313 +2H2 2x Hydrogenation
0 253.0520 253.0518 O2S C6H5N C4H6N2O C10H11N3O3S O2S C6H5N C4H6N2O 0.14 103 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
  63.9618 91.0422 98.0478     253 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000     0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 42.0470 +C3H6 addition of a propyl group
  0.0000 91.0422 98.0478     189 43.9495 Cl -> Br Chlorine to Bromine substitution
37   0.0000 0.0000 0.0000     0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000     0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  63.9618 91.0422 0.0000     155 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000     0 79.9663 +PO3H Phosphate ester formation
subfragments 3   0.0000 0.0000 0.0000     0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000     0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000     0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 91.0422 0.0000     91 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  6  1 176.0321 +C6H8O6 Glucuronidation
100  13  6  1 0.14 103 O2S C6H5N C4H6N2O C10H11N3O3S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition