Mass Formula Description
15.0234 18.0104 60.021 108.0588 233.0966 1 3 2 5 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 3 4 5 2 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 4 2 5 3 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 15.0234 18.0104 60.021 0 233.0966 1 4 2 5 3 3 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 0 1 4 3 5 2 2 -42.0106 -C2H2O Deacetylation
0.0000 0 18.0104 60.021 0 233.0966 1 4 3 5 2 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 60.0211 60.0210 15.0234 0 60.021 0 233.0966 1 5 2 4 3 3 -28.0313 -C2H4 loss of ethylene
4 293.1177 293.1176 0 0 60.021 0 233.0966 1 5 3 4 2 3 -17.9661 Cl -> OH substitution of OH for Cl
6 308.1411 308.1410 0 0 60.021 0 0 5 1 2 4 3 3 -15.9949 -O Reduction
2 311.1283 311.1280 5 1 3 4 2 3 -14.0157 -CH2 Demethylation
3 312.1724 0.0000 -2.0157 -H2 Dehydrogenation
5 326.1517 326.1514 -1.0316 CH4N -> CHO Oxidative Deamination
1 338.1517 0.0000 2.0157 +H2 Hydrogenation
11 354.1830 0.0000 4.0313 +2H2 2x Hydrogenation
0 434.2105 434.2102 CH3 H2O C2H4O2 C4H9O2F C17H13O C24H31O6F 0.10 100 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 H2O C2H4O2 C7H8O C14H14O2F C24H31O6F 0.57 23 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
  15.0234 60.0210 18.0104 233.0966 108.0588 434 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 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  15.0234 60.0210 18.0104 233.0966 0.0000 326 43.9495 Cl -> Br Chlorine to Bromine substitution
64   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 60.0210 18.0104 233.0966 0.0000 311 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  15.0234 60.0210 0.0000 233.0966 0.0000 308 79.9568 +SO3 Sulfate ester formation
  0.0000 60.0210 0.0000 233.0966 0.0000 293 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 60.0210 0.0000 0.0000 0.0000 60 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1             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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  5  1 176.0321 +C6H8O6 Glucuronidation
100  27  5  1 0.10 100 CH3 C2H4O2 H2O C17H13O C4H9O2F C24H31O6F 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  26  5  1 0.57 23 CH3 C2H4O2 H2O C14H14O2F C7H8O C24H31O6F 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition