Mass Formula Description
18.0104 57.0578 89.0112 90.047 225.079 1 2 3 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 2 4 3 5 2 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 89.0112 0 225.079 1 2 5 3 4 2 -43.9495 Br -> Cl Bromine to chlorine
100 90.0470 90.0470 0 0 0 0 0 1 2 5 4 3 3 -42.0470 -C3H6 Depropylation
29 147.1048 147.1048 0 0 0 0 0 1 3 4 2 5 2 -42.0106 -C2H2O Deacetylation
9 165.1154 165.1152 0 0 0 0 0 1 3 5 2 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
10 225.0790 225.0790 0 0 0 0 0 1 4 3 2 5 3 -28.0313 -C2H4 loss of ethylene
8 267.0896 0.0000 0 0 0 0 0 1 4 5 2 3 3 -17.9661 Cl -> OH substitution of OH for Cl
17 268.0975 0.0000 0 0 0 0 225.079 3 1 4 2 5 2 -15.9949 -O Reduction
10 282.0640 0.0000 18.0104 57.0578 0 90.047 0 3 1 5 2 4 2 -14.0157 -CH2 Demethylation
12 297.0877 0.0000 0 57.0578 0 90.047 0 -2.0157 -H2 Dehydrogenation
9 300.0873 0.0000 0 0 0 90.047 0 -1.0316 CH4N -> CHO Oxidative Deamination
45 314.0903 314.0902 2.0157 +H2 Hydrogenation
15 358.1166 0.0000 4.0313 +2H2 2x Hydrogenation
0 479.2056 479.2054 H2O C3H7N C2H3NO3 C7H6 C14H11NO2 C26H29N3O6 0.07 257 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C3H7N C5HN2 C7H6 C11H13O5 C26H29N3O6 1.18 25 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
  18.0104 57.0578 89.0112 90.0470 225.0790 479 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 89.0112 0.0000 225.0790 314 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
54   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 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 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 225.0790 225 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 12   18.0104 57.0578 0.0000 90.0470 0.0000 165 90.0470 C7H6 Benzyl group addition
  0.0000 57.0578 0.0000 90.0470 0.0000 147 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 90.0470 0.0000 90 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  29  5  1 176.0321 +C6H8O6 Glucuronidation
100  30  6  1 0.07 257 H2O C3H7N C2H3NO3 C7H6 C14H11NO2 C26H29N3O6 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  29  5  1 1.18 25 H2O C3H7N C5HN2 C7H6 C11H13O5 C26H29N3O6 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition