Mass Formula Description
27.9948 41.0266 45.0578 108.0035 192.079 1 2 4 3 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
27.9948 41.0266 0 108.0035 192.079 1 2 5 3 4 6 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 2 5 3 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 0 1 2 5 4 3 3 -42.0470 -C3H6 Depropylation
5 71.0735 0.0000 0 0 0 0 0 1 3 4 2 5 3 -42.0106 -C2H2O Deacetylation
2 108.0035 108.0035 27.9948 41.0266 0 108.0035 0 1 3 5 2 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
2 120.0576 0.0000 0 41.0266 0 108.0035 0 1 3 5 2 4 3 -28.0313 -C2H4 loss of ethylene
5 136.0526 0.0000 0 0 0 0 0 1 4 5 2 3 3 -17.9661 Cl -> OH substitution of OH for Cl
21 149.0301 149.0301 0 0 0 0 0 2 3 1 4 5 2 -15.9949 -O Reduction
100 177.0249 177.0249 0 0 0 108.0035 0 2 3 1 5 4 3 -14.0157 -CH2 Demethylation
3 190.0329 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
3 309.0825 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
1 311.0982 0.0000 2.0157 +H2 Hydrogenation
7 369.1039 369.1039 4.0313 +2H2 2x Hydrogenation
0 414.1617 414.1617 CO C2H3N C2H7N C6H4S C11H12O3 C22H26N2O4S 0.14 279 13.9793 CH2OH -> COOH Oxidation of alcohols
CO C2H3N C2H7N C6H4S C4H12N6OS C15H26N8O2S2 0.16 31 14.0157 +CH2 Methylation
CO C2H3N C2H7N C6H4S C7H8N6O C18H22N8O2S 0.64 20 15.9949 +O Oxidation
CO C2H3N C2H7N C2H4O5 C11H12O3 C18H26N2O9 0.58 2 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CO C2H3N C2H7N C2H4O5 C4H12N6OS C11H26N8O7S 0.60 2 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CO C2H3N C2H7N C2H4O5 C7H8N6O C14H22N8O7 1.08 1 28.0313 +C2H4 addition of ethyl 
Delta
 
          S 29.9742 CH3 -> COOH Methyl group oxidation to acid
  27.9948 41.0266 108.0035 45.0578 192.0790 414 31.9898 +O2 2x Oxidation
  27.9948 41.0266 108.0035 0.0000 192.0790 369 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
55   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  27.9948 41.0266 108.0035 0.0000 0.0000 177 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 41.0266 108.0035 0.0000 0.0000 149 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 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)
  0.0000 0.0000 108.0035 0.0000 0.0000 108 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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  22  6  0 176.0321 +C6H8O6 Glucuronidation
100  26  8  2 0.14 279 CO C2H3N C6H4S C2H7N C11H12O3 C22H26N2O4S 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  21  11  2 0.16 31 CO C2H3N C6H4S C2H7N C4H12N6OS C15H26N8O2S2 307.0838 +C10H17N3O6S Glutathione addition
100  23  7  1 0.64 20 CO C2H3N C6H4S C2H7N C7H8N6O C18H22N8O2S 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  21  4  0 0.58 2 CO C2H3N C2H4O5 C2H7N C11H12O3 C18H26N2O9
100  16  7  1 0.60 2 CO C2H3N C2H4O5 C2H7N C4H12N6OS C11H26N8O7S
100  18  3  0 1.08 1 CO C2H3N C2H4O5 C2H7N C7H8N6O C14H22N8O7