Mass Formula Description
18.0106 42.0468 230.0069 1 3 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
18.0106 0 230.0069 2 1 3 2 6 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 230.0069 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
0.0000 -15.9949 -O Reduction
3 171.9653 0.0000 -14.0157 -CH2 Demethylation
16 187.9602 0.0000 -2.0157 -H2 Dehydrogenation
3 205.9708 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
100 230.0069 230.0069 2.0157 +H2 Hydrogenation
7 248.0177 248.0175 4.0313 +2H2 2x Hydrogenation
0 290.0646 290.0643 H2O C3H6 C9H2N4O4 C12H10N4O5 H2O C3H6 C9H2N4O4 0.33 19 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C3H6 C9H10O3S2 C12H18O4S2 H2O C3H6 C9H10O3S2 0.17 14 14.0157 +CH2 Methylation
H2O C3H6 C8H6O8 C11H14O9 H2O C3H6 C8H6O8 0.30 13 15.9949 +O Oxidation
H2O C3H6 C7H7N2O5P C10H15N2O6P H2O C3H6 C7H7N2O5P 0.87 6 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 H2O C3H6 C5H10O8S C8H18O9S H2O C3H6 C5H10O8S 0.97 1 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 H2O C3H6 C5H6N6OS2 C8H14N6O2S2 H2O C3H6 C5H6N6OS2 0.80 1 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  18.0106 230.0069 42.0468     290 31.9898 +O2 2x Oxidation
  18.0106 230.0069 0.0000     248 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 230.0069 0.0000     230 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
62   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)
            0 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 3             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
            0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  11  8  1 176.0321 +C6H8O6 Glucuronidation
100  15  2  0 0.33 19 H2O C9H2N4O4 C3H6 C12H10N4O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  15  11  1 0.17 14 H2O C9H10O3S2 C3H6 C12H18O4S2 307.0838 +C10H17N3O6S Glutathione addition
100  12  3  0 0.30 13 H2O C8H6O8 C3H6 C11H14O9 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  12  2  0 0.87 6 H2O C7H7N2O5P C3H6 C10H15N2O6P
100  10  7  1 0.97 1 H2O C5H10O8S C3H6 C8H18O9S
100  13  10  1 0.80 1 H2O C5H6N6OS2 C3H6 C8H14N6O2S2