Mass Formula Description
132.0424 146.0578 182.0788 292.1156 468.3242 5 1 3 4 2 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 146.0578 182.0788 292.1156 468.3242 5 4 3 1 2 2 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 132.0424 0 182.0788 292.1156 468.3242 -43.9495 Br -> Cl Bromine to chlorine
18 486.3345 0.0000 0 0 182.0788 292.1156 468.3242 -42.0470 -C3H6 Depropylation
11 614.3818 614.3820 132.0424 146.0578 182.0788 0 468.3242 -42.0106 -C2H2O Deacetylation
14 632.3924 0.0000 0 146.0578 0 292.1156 468.3242 -29.9742 NO2 -> NH2 N-reduction (nitro group)
74 650.4030 650.4030 0 146.0578 182.0788 0 468.3242 -28.0313 -C2H4 loss of ethylene
12 760.4398 760.4398 0 0 0 292.1156 468.3242 -17.9661 Cl -> OH substitution of OH for Cl
100 796.4609 796.4608 0 0 182.0788 0 468.3242 -15.9949 -O Reduction
12 906.4977 906.4976 0 0 0 0 0 -14.0157 -CH2 Demethylation
22 928.5031 928.5032 0 146.0578 0 0 468.3242 -2.0157 -H2 Dehydrogenation
95 942.5188 942.5186 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
27 1074.5611 1074.5610 2.0157 +H2 Hydrogenation
37 1088.5761 1088.5764 4.0313 +2H2 2x Hydrogenation
0 1220.6190 1220.6188 C5H8O4 C6H10O4 C6H14O6 C12H20O8 C30H44O4 C59H96O26 0.16 75 13.9793 CH2OH -> COOH Oxidation of alcohols
C5H8O4 C6H10O4 C6H14O6 C12H20O8 C23H49O7P C52H101O29P 0.64 19 14.0157 +CH2 Methylation
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
  146.0578 468.3242 182.0788 292.1156 132.0424 1221 31.9898 +O2 2x Oxidation
  146.0578 468.3242 182.0788 292.1156 0.0000 1089 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 468.3242 182.0788 292.1156 132.0424 1075 42.0470 +C3H6 addition of a propyl group
  0.0000 468.3242 182.0788 292.1156 0.0000 943 43.9495 Cl -> Br Chlorine to Bromine substitution
80   146.0578 468.3242 182.0788 0.0000 132.0424 929 57.0215 C2H3NO Glycine conjugate formation
  146.0578 468.3242 0.0000 292.1156 0.0000 906 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  146.0578 468.3242 182.0788 0.0000 0.0000 796 79.9568 +SO3 Sulfate ester formation
  0.0000 468.3242 0.0000 292.1156 0.0000 760 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 468.3242 182.0788 0.0000 0.0000 650 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  146.0578 468.3242 0.0000 0.0000 0.0000 614 107.0041 +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  64  25  8 176.0321 +C6H8O6 Glucuronidation
100  66  27  8 0.16 75 C6H10O4 C30H44O4 C6H14O6 C12H20O8 C5H8O4 C59H96O26 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  58  23  7 0.64 19 C6H10O4 C23H49O7P C6H14O6 C12H20O8 C5H8O4 C52H101O29P 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition