Mass Formula Description
15.0234 18.0106 49.9968 105.0088 108.0375 1 4 2 5 3 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
15.0234 0 49.9968 105.0088 108.0375 1 4 3 2 5 6 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 49.9968 105.0088 108.0375 1 4 3 5 2 3 -43.9495 Br -> Cl Bromine to chlorine
2 108.0375 108.0375 0 0 0 0 0 1 4 5 2 3 3 -42.0470 -C3H6 Depropylation
4 158.0343 158.0343 0 0 0 0 0 1 5 2 3 4 3 -42.0106 -C2H2O Deacetylation
2 183.0484 0.0000 0 0 0 0 0 1 5 2 4 3 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
11 209.0715 0.0000 0 0 0 0 0 1 5 2 4 3 3 -28.0313 -C2H4 loss of ethylene
4 210.0593 0.0000 0 0 0 0 0 1 5 3 2 4 2 -17.9661 Cl -> OH substitution of OH for Cl
2 230.0655 0.0000 0 0 0 0 0 1 5 3 4 2 2 -15.9949 -O Reduction
10 238.0542 0.0000 0 0 0 0 0 1 5 3 4 2 3 -14.0157 -CH2 Demethylation
2 256.0648 0.0000 0 0 49.9968 0 108.0375 -2.0157 -H2 Dehydrogenation
22 258.0605 0.0000 0 0 0 0 108.0375 -1.0316 CH4N -> CHO Oxidative Deamination
54 263.0431 263.0431 2.0157 +H2 Hydrogenation
100 278.0665 278.0665 4.0313 +2H2 2x Hydrogenation
0 296.0771 296.0771 CH3 H2O CF2 C5HN2O C7H5F C14H11N2O2F3 0.05 400 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 H2O CF2 C5HN2O C4H6OF2 C11H12N2O3F4 0.29 52 14.0157 +CH2 Methylation
CH3 H2O CF2 C5HN2O C2H8N2OS C9H14N4O3SF2 0.39 51 15.9949 +O Oxidation
CH3 H2O CF2 C3H6O2P C7H5F C12H16O3PF3 0.38 40 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CH3 H2O CF2 C3H6O2P C4H6OF2 C9H17O4PF4 0.62 24 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3 H2O CF2 C2H3NO4 C2H4N3F2 C6H12N4O5F4 0.57 7 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  15.0234 49.9968 108.0375 18.0106 105.0088 296 31.9898 +O2 2x Oxidation
  15.0234 49.9968 108.0375 0.0000 105.0088 278 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 49.9968 108.0375 0.0000 105.0088 263 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
47   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 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 49.9968 108.0375 0.0000 0.0000 158 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 108.0375 0.0000 0.0000 108 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  2  0 176.0321 +C6H8O6 Glucuronidation
100  16  2  0 0.05 400 CH3 CF2 C7H5F H2O C5HN2O C14H11N2O2F3 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  13  1  0 0.29 52 CH3 CF2 C4H6OF2 H2O C5HN2O C11H12N2O3F4 307.0838 +C10H17N3O6S Glutathione addition
100  12  6  1 0.39 51 CH3 CF2 C2H8N2OS H2O C5HN2O C9H14N4O3SF2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  13  1  0 0.38 40 CH3 CF2 C7H5F H2O C3H6O2P C12H16O3PF3
100  10  1  0 0.62 24 CH3 CF2 C4H6OF2 H2O C3H6O2P C9H17O4PF4
100  8  1  0 0.57 7 CH3 CF2 C2H4N3F2 H2O C2H3NO4 C6H12N4O5F4