Mass Formula Description
18.0105 30.0106 109.9326 164.0591 1 2 3 4 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 30.0106 109.9326 164.0591 1 2 4 3 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 109.9326 164.0591 1 4 2 3 2 -43.9495 Br -> Cl Bromine to chlorine
7 81.9383 0.0000 0 0 0 0 1 4 3 2 2 -42.0470 -C3H6 Depropylation
3 117.0584 0.0000 0 0 0 0 4 3 1 2 3 -42.0106 -C2H2O Deacetylation
9 118.0662 0.0000 0 0 0 0 4 3 2 1 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
5 163.0208 0.0000 0 0 0 0 -28.0313 -C2H4 loss of ethylene
31 164.0591 164.0591 0 0 0 164.0591 -17.9661 Cl -> OH substitution of OH for Cl
3 205.0300 0.0000 0 0 0 0 -15.9949 -O Reduction
4 227.9988 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
9 239.9988 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
13 256.9890 0.0000 0 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 C2OCl2 C8H8N2O2 C11H12N2O5Cl2 H2O CH2O C2OCl2 C8H8N2O2 103 102 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O CH2O C2OCl2 C6H13O3P C9H17O6PCl2 H2O CH2O C2OCl2 C6H13O3P 97 90 14.0157 +CH2 Methylation
H2O CH2O C2OCl2 C5H12N2O2S C8H16N2O5SCl2 H2O CH2O C2OCl2 C5H12N2O2S 79 64 15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 5 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
  109.9326 164.0591 30.0106 18.0105   322 31.9898 +O2 2x Oxidation
  109.9326 164.0591 30.0106 0.0000   304 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   109.9326 164.0591 0.0000 0.0000   274 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
50   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 79.9568 +SO3 Sulfate ester formation
  0.0000 164.0591 0.0000 0.0000   164 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match All Connected to White SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  13  66  8 176.0321 +C6H8O6 Glucuronidation
100  13  66  8 103 102 C2OCl2 C8H8N2O2 CH2O H2O C11H12N2O5Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  10  66  7 97 90 C2OCl2 C6H13O3P CH2O H2O C9H17O6PCl2 307.0838 +C10H17N3O6S Glutathione addition
100  10  70  7 79 64 C2OCl2 C5H12N2O2S CH2O H2O C8H16N2O5SCl2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition