Mass Formula Description
54.0116 56.0268 88.0302 120.0574 134.0742 1 3 2 5 4 3 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 54.0116 56.0268 88.0302 120.0574 0 3 1 2 5 4 3 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 5 4 2 3 1 4 -43.9495 Br -> Cl Bromine to chlorine
15 58.0419 0.0000 0 56.0268 88.0302 0 134.0742 -42.0470 -C3H6 Depropylation
100 120.0575 120.0574 54.0116 0 88.0302 0 134.0742 -42.0106 -C2H2O Deacetylation
15 134.0732 134.0742 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
19 222.1046 222.1044 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
22 252.1151 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
21 260.1201 0.0000 0 0 88.0302 0 134.0742 -15.9949 -O Reduction
16 272.1203 0.0000 0 0 0 0 134.0742 -14.0157 -CH2 Demethylation
16 276.1151 276.1160 0 0 0 120.0574 0 -2.0157 -H2 Dehydrogenation
22 278.1306 278.1312 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
21 290.1307 0.0000 2.0157 +H2 Hydrogenation
13 318.1255 318.1260 4.0313 +2H2 2x Hydrogenation
0 452.2010 452.2002 C3H2O C3H4O C4H5OF C8H8O C6H11O2F C24H30O6F2 0.82 15 13.9793 CH2OH -> COOH Oxidation of alcohols
C3H2O C3H4O C7H4 C5H9O2F C6H11O2F C24H30O6F2 0.82 13 14.0157 +CH2 Methylation
C3H2O C3H4O C4H5OF C5H9O2F C9H10O C24H30O6F2 1.22 9 15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 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
  54.0116 88.0302 56.0268 134.0742 120.0574 452 31.9898 +O2 2x Oxidation
  54.0116 88.0302 56.0268 0.0000 120.0574 318 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
  0.0000 88.0302 56.0268 134.0742 0.0000 278 43.9495 Cl -> Br Chlorine to Bromine substitution
62   54.0116 88.0302 0.0000 134.0742 0.0000 276 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 88.0302 0.0000 134.0742 0.0000 222 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   0.0000 0.0000 0.0000 134.0742 0.0000 134 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 120.0574 120 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  5  1 176.0321 +C6H8O6 Glucuronidation
100  26  5  1 0.82 15 C3H2O C4H5OF C3H4O C6H11O2F C8H8O C24H30O6F2 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  27  5  1 0.82 13 C3H2O C7H4 C3H4O C6H11O2F C5H9O2F C24H30O6F2 307.0838 +C10H17N3O6S Glutathione addition
100  27  5  1 1.22 9 C3H2O C4H5OF C3H4O C9H10O C5H9O2F C24H30O6F2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition