Mass Formula Description
27.995 30.0106 61.0528 116.0261 178.0628 1 5 4 2 3 6 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 2 1 4 3 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 3 1 5 2 4 3 -43.9495 Br -> Cl Bromine to chlorine
8 178.0628 178.0628 0 0 0 0 0 3 5 1 2 4 3 -42.0470 -C3H6 Depropylation
10 204.0659 0.0000 27.995 30.0106 0 116.0261 178.0628 4 1 5 3 2 2 -42.0106 -C2H2O Deacetylation
9 205.0737 205.0739 0 0 0 0 0 5 4 3 2 1 4 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 219.0893 0.0000 27.995 0 0 116.0261 178.0628 -28.0313 -C2H4 loss of ethylene
7 294.0889 294.0889 0 0 0 116.0261 178.0628 -17.9661 Cl -> OH substitution of OH for Cl
15 322.0839 322.0839 0 0 0 0 0 -15.9949 -O Reduction
6 349.0711 0.0000 27.995 0 61.0528 116.0261 0 -14.0157 -CH2 Demethylation
17 352.0943 352.0945 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
17 364.0952 0.0000 0 0 0 0 178.0628 -1.0316 CH4N -> CHO Oxidative Deamination
17 365.0898 0.0000 2.0157 +H2 Hydrogenation
17 380.1129 0.0000 4.0313 +2H2 2x Hydrogenation
0 413.1474 413.1473 CO CH2O C2H7NO C8H4O C10H10O3 C22H23NO7 0.09 495 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
  27.9950 116.0261 178.0628 61.0528 30.0106 413 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
33   27.9950 116.0261 178.0628 0.0000 30.0106 352 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)
  27.9950 116.0261 178.0628 0.0000 0.0000 322 79.9568 +SO3 Sulfate ester formation
  0.0000 116.0261 178.0628 0.0000 0.0000 294 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)
partition number 33   27.9950 116.0261 0.0000 61.0528 0.0000 205 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 178.0628 0.0000 0.0000 178 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  25  4  1 176.0321 +C6H8O6 Glucuronidation
100  24  4  1 0.09 495 CO C8H4O C10H10O3 C2H7NO CH2O C22H23NO7 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition