Mass Formula Description
18.0105 139.9432 164.0591 1 2 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 139.9432 164.0591 1 3 2 2 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
7 81.9383 0.0000 0 0 0 -42.0470 -C3H6 Depropylation
3 117.0584 0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
9 118.0662 0.0000 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
5 163.0208 0.0000 0 0 0 -28.0313 -C2H4 loss of ethylene
31 164.0591 164.0591 0 0 164.0591 -17.9661 Cl -> OH substitution of OH for Cl
3 205.0300 0.0000 0 0 0 -15.9949 -O Reduction
4 227.9988 0.0000 0 0 0 -14.0157 -CH2 Demethylation
9 239.9988 0.0000 0 0 0 -2.0157 -H2 Dehydrogenation
13 256.9890 0.0000 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 273.9918 0.0000 2.0157 +H2 Hydrogenation
89 304.0023 304.0023 4.0313 +2H2 2x Hydrogenation
0 322.0129 322.0128 H2O C3H2O2Cl2 C8H8N2O2 C11H12N2O5Cl2 H2O C3H2O2Cl2 C8H8N2O2 104 101 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C3H2O2Cl2 C6H13O3P C9H17O6PCl2 H2O C3H2O2Cl2 C6H13O3P 98 90 14.0157 +CH2 Methylation
H2O C2H2O3PCl C7H13O2Cl C9H17O6PCl2 H2O C2H2O3PCl C7H13O2Cl 95 86 15.9949 +O Oxidation
H2O C3H2O2Cl2 C5H12N2O2S C8H16N2O5SCl2 H2O C3H2O2Cl2 C5H12N2O2S 80 65 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 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
  18.0105 139.9432 164.0591     322 31.9898 +O2 2x Oxidation
  0.0000 139.9432 164.0591     304 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 0.0000 0.0000     0 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)
  0.0000 0.0000 0.0000     0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 164.0591     164 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 0.0000 0.0000     0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  66  8 176.0321 +C6H8O6 Glucuronidation
100  13  65  8 104 101 H2O C3H2O2Cl2 C8H8N2O2 C11H12N2O5Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  10  66  7 98 90 H2O C3H2O2Cl2 C6H13O3P C9H17O6PCl2 307.0838 +C10H17N3O6S Glutathione addition
100  10  65  7 95 86 H2O C2H2O3PCl C7H13O2Cl C9H17O6PCl2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  10  70  7 80 65 H2O C3H2O2Cl2 C5H12N2O2S C8H16N2O5SCl2