Mass Formula Description
18.0105 30.0106 273.9917 1 2 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 30.0106 273.9917 1 3 2 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 273.9917 -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 0.0000 0 0 0 -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 273.9917 2.0157 +H2 Hydrogenation
89 304.0023 304.0023 4.0313 +2H2 2x Hydrogenation
0 322.0129 322.0128 H2O CH2O C10H8N2O3Cl2 C11H12N2O5Cl2 H2O CH2O C10H8N2O3Cl2 105 104 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O CH2O C8H13O4PCl2 C9H17O6PCl2 H2O CH2O C8H13O4PCl2 97 90 14.0157 +CH2 Methylation
H2O CH2O C9H9N4PCl2 C10H13N4O2PCl2 H2O CH2O C9H9N4PCl2 82 78 15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 2 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 273.9917 30.0106     322 31.9898 +O2 2x Oxidation
  0.0000 273.9917 30.0106     304 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 273.9917 0.0000     274 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000     0 43.9495 Cl -> Br Chlorine to Bromine substitution
43   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 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 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  66  9 105 104 H2O C10H8N2O3Cl2 CH2O C11H12N2O5Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  10  66  7 97 90 H2O C8H13O4PCl2 CH2O C9H17O6PCl2 307.0838 +C10H17N3O6S Glutathione addition
100  12  65  8 82 78 H2O C9H9N4PCl2 CH2O C10H13N4O2PCl2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition