Mass Formula Description
42.0218 42.0218 42.0468 42.0468 72.9984 2 1 4 5 3 3 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 42.0218 42.0218 0 42.0468 72.9984 2 3 1 5 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 42.0218 42.0218 0 0 72.9984 2 5 4 3 1 4 -43.9495 Br -> Cl Bromine to chlorine
0.0000 42.0218 0 0 0 72.9984 -42.0470 -C3H6 Depropylation
72 67.0169 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
14 72.9985 72.9984 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
43 84.0435 84.0436 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
2 84.0686 84.0686 42.0218 0 42.0468 0 0 -17.9661 Cl -> OH substitution of OH for Cl
12 90.0251 0.0000 42.0218 42.0218 0 0 0 -15.9949 -O Reduction
20 109.0388 0.0000 0 0 0 0 72.9984 -14.0157 -CH2 Demethylation
2 109.0639 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
37 115.0203 115.0202 -1.0316 CH4N -> CHO Oxidative Deamination
100 157.0421 157.0420 2.0157 +H2 Hydrogenation
17 199.0891 199.0888 4.0313 +2H2 2x Hydrogenation
0 241.1361 241.1356 CH2N2 CH2N2 C3H6 C3H6 C2H3NS C10H19N5S 0.14 364 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
  42.0218 42.0218 72.9984 42.0468 42.0468 241 31.9898 +O2 2x Oxidation
  42.0218 42.0218 72.9984 0.0000 42.0468 199 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   42.0218 42.0218 72.9984 0.0000 0.0000 157 42.0470 +C3H6 addition of a propyl group
  0.0000 42.0218 72.9984 0.0000 0.0000 115 43.9495 Cl -> Br Chlorine to Bromine substitution
75   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 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 42.0218 0.0000 42.0468 0.0000 84 79.9663 +PO3H Phosphate ester formation
subfragments 5   42.0218 42.0218 0.0000 0.0000 0.0000 84 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 5   0.0000 0.0000 72.9984 0.0000 0.0000 73 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
            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  14  5  1 176.0321 +C6H8O6 Glucuronidation
100  14  5  1 0.14 364 CH2N2 CH2N2 C2H3NS C3H6 C3H6 C10H19N5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition