Mass Formula Description
15.0235 26.0156 96.0574 97.0288 124.0524 5 2 1 3 4 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 26.0156 0 0 124.0524 5 2 1 4 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 5 2 3 1 4 3 -43.9495 Br -> Cl Bromine to chlorine
19 96.0576 96.0574 0 0 0 0 0 5 2 4 3 1 4 -42.0470 -C3H6 Depropylation
30 108.0575 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
23 109.0290 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
51 122.0732 122.0730 0 0 0 0 124.0524 -28.0313 -C2H4 loss of ethylene
58 123.0447 123.0444 0 26.0156 0 97.0288 0 -17.9661 Cl -> OH substitution of OH for Cl
100 124.0525 124.0524 0 26.0156 96.0574 0 0 -15.9949 -O Reduction
18 124.0889 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
19 131.0498 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
22 134.0733 0.0000 0 0 96.0574 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
25 136.0526 0.0000 2.0157 +H2 Hydrogenation
66 150.0680 150.0680 4.0313 +2H2 2x Hydrogenation
0 358.1780 358.1777 CH3 C2H2 C6H8O C5H5O2 C7H8O2 C21H26O5 0.06 333 13.9793 CH2OH -> COOH Oxidation of alcohols
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
  96.0574 26.0156 97.0288 124.0524 15.0235 358 31.9898 +O2 2x Oxidation
  0.0000 26.0156 0.0000 124.0524 0.0000 150 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
43   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 124.0524 0.0000 124 79.9568 +SO3 Sulfate ester formation
  0.0000 26.0156 97.0288 0.0000 0.0000 123 79.9663 +PO3H Phosphate ester formation
subfragments 5   96.0574 26.0156 0.0000 0.0000 0.0000 122 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 3   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  96.0574 0.0000 0.0000 0.0000 0.0000 96 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  4  0 176.0321 +C6H8O6 Glucuronidation
100  23  4  0 0.06 333 C6H8O C2H2 C5H5O2 C7H8O2 CH3 C21H26O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition