Mass Formula Description
27.0108 27.9948 78.0468 90.0469 105.0791 1 3 2 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 3 2 4 5 6 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 3 2 5 4 2 -43.9495 Br -> Cl Bromine to chlorine
4 64.0312 0.0000 0 0 0 0 0 1 3 2 5 4 3 -42.0470 -C3H6 Depropylation
8 78.0469 78.0468 0 0 0 0 0 1 4 2 3 5 3 -42.0106 -C2H2O Deacetylation
100 90.0469 90.0469 27.0108 27.9948 78.0468 0 0 1 4 2 5 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
14 105.0578 105.0576 0 0 0 0 0 2 4 3 1 5 2 -28.0313 -C2H4 loss of ethylene
5 106.0418 106.0416 0 27.9948 78.0468 0 0 2 5 3 1 4 3 -17.9661 Cl -> OH substitution of OH for Cl
3 115.0421 0.0000 27.0108 0 78.0468 0 0 3 1 2 4 5 2 -15.9949 -O Reduction
18 133.0527 133.0524 0 0 0 90.0469 0 3 1 2 4 5 3 -14.0157 -CH2 Demethylation
3 134.0367 0.0000 0 0 78.0468 0 0 -2.0157 -H2 Dehydrogenation
3 143.0371 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
17 161.0476 0.0000 2.0157 +H2 Hydrogenation
5 164.0473 0.0000 4.0313 +2H2 2x Hydrogenation
0 328.1787 328.1784 CHN CO C6H6 C7H6 C4H11NO2 C19H24N2O3 0.11 618 13.9793 CH2OH -> COOH Oxidation of alcohols
CHN CO C6H6 C4H7OF C4H11NO2 C16H25N2O4F 0.33 61 14.0157 +CH2 Methylation
CHN CO C3H7OF C7H6 C4H11NO2 C16H25N2O4F 0.33 58 15.9949 +O Oxidation
CHN CO C3H7OF C4H7OF C4H11NO2 C13H26N2O5F2 0.56 34 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CHN CO C6H6 C2H5N3F C2H9N4O C12H21N8O2F 0.37 14 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CHN CO C3H7OF C2H5N3F C2H9N4O C9H22N8O3F2 0.60 8 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  27.0108 78.0468 27.9948 90.0469 105.0791 328 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
  0.0000 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 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  27.0108 78.0468 27.9948 0.0000 0.0000 133 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 78.0468 27.9948 0.0000 0.0000 106 79.9663 +PO3H Phosphate ester formation
subfragments 5   27.0108 78.0468 0.0000 0.0000 0.0000 105 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4   0.0000 0.0000 0.0000 90.0469 0.0000 90 90.0470 C7H6 Benzyl group addition
  0.0000 78.0468 0.0000 0.0000 0.0000 78 107.0041 +C2H5NO2S Taurine Conjugation
dispersion 53   0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  22  3  0 176.0321 +C6H8O6 Glucuronidation
100  22  3  0 0.11 618 CHN C6H6 CO C7H6 C4H11NO2 C19H24N2O3 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  18  2  0 0.33 61 CHN C6H6 CO C4H7OF C4H11NO2 C16H25N2O4F 307.0838 +C10H17N3O6S Glutathione addition
100  18  2  0 0.33 58 CHN C3H7OF CO C7H6 C4H11NO2 C16H25N2O4F 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  15  2  0 0.56 34 CHN C3H7OF CO C4H7OF C4H11NO2 C13H26N2O5F2
100  16  2  0 0.37 14 CHN C6H6 CO C2H5N3F C2H9N4O C12H21N8O2F
100  13  1  0 0.60 8 CHN C3H7OF CO C2H5N3F C2H9N4O C9H22N8O3F2