Mass Formula Description
30.0104 39.0236 42.0104 45.0339 202.0994 5 2 1 4 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 39.0236 42.0104 45.0339 202.0994 5 2 4 3 1 1 4 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
26 124.0525 0.0000 30.0104 39.0236 42.0104 0 202.0994 -42.0470 -C3H6 Depropylation
7 126.0681 126.0679 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
5 150.0680 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
6 202.0996 202.0994 0 39.0236 0 45.0339 202.0994 -28.0313 -C2H4 loss of ethylene
7 271.1336 271.1334 30.0104 39.0236 0 0 202.0994 -17.9661 Cl -> OH substitution of OH for Cl
19 286.1570 286.1569 0 0 0 0 202.0994 -15.9949 -O Reduction
10 300.1725 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
17 310.1574 0.0000 0 39.0236 42.0104 45.0339 0 -2.0157 -H2 Dehydrogenation
17 313.1441 313.1438 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
6 325.1436 0.0000 2.0157 +H2 Hydrogenation
100 328.1675 328.1673 4.0313 +2H2 2x Hydrogenation
0 358.1780 358.1777 CH2O C3H3 C2H2O C2H5O C13H14O2 C21H26O5 0.11 427 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
  42.0104 39.0236 202.0994 45.0339 30.0104 358 31.9898 +O2 2x Oxidation
  42.0104 39.0236 202.0994 45.0339 0.0000 328 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
  42.0104 39.0236 202.0994 0.0000 30.0104 313 43.9495 Cl -> Br Chlorine to Bromine substitution
62   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 39.0236 202.0994 45.0339 0.0000 286 79.9568 +SO3 Sulfate ester formation
  0.0000 39.0236 202.0994 0.0000 30.0104 271 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 202.0994 0.0000 0.0000 202 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 4   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  42.0104 39.0236 0.0000 45.0339 0.0000 126 107.0041 +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  23  4  0 176.0321 +C6H8O6 Glucuronidation
100  23  4  0 0.11 427 C2H2O C3H3 C13H14O2 C2H5O CH2O C21H26O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition