Mass Formula Description
56.0624 74.0003 100.016 103.042 105.0578 2 1 5 3 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 56.0624 0 0 0 105.0578 2 1 5 4 3 3 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 56.0624 0 0 103.042 0 2 3 5 1 4 3 -43.9495 Br -> Cl Bromine to chlorine
18 54.0106 0.0000 0 0 0 0 0 2 5 1 3 4 3 -42.0470 -C3H6 Depropylation
21 72.0211 0.0000 0 0 0 0 0 2 5 1 4 3 3 -42.0106 -C2H2O Deacetylation
14 93.0578 0.0000 0 0 0 0 0 2 5 3 1 4 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
14 100.0160 100.0160 0 0 0 0 105.0578 2 5 4 3 1 4 -28.0313 -C2H4 loss of ethylene
37 103.0421 103.0420 0 0 0 103.042 0 3 1 4 2 5 3 -17.9661 Cl -> OH substitution of OH for Cl
20 105.0578 105.0578 0 0 100.016 0 0 3 1 4 5 2 3 -15.9949 -O Reduction
22 117.0578 0.0000 0 0 0 0 0 3 1 5 2 4 2 -14.0157 -CH2 Demethylation
12 129.0578 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
17 145.0527 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 159.1047 159.1044 2.0157 +H2 Hydrogenation
11 161.1203 161.1202 4.0313 +2H2 2x Hydrogenation
0 438.1791 438.1785 C4H8 C2H2O3 C4H4O3 C7H5N C7H7N C24H26N2O6 0.12 252 13.9793 CH2OH -> COOH Oxidation of alcohols
C4H8 C2H2O3 C7H2N C4H7O3 C7H7N C24H26N2O6 1.13 26 14.0157 +CH2 Methylation
C4H8 C2H2O3 C7H2N C7H5N C4H9O3 C24H26N2O6 1.19 24 15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 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
  74.0003 56.0624 103.0420 105.0578 100.0160 438 31.9898 +O2 2x Oxidation
  0.0000 56.0624 0.0000 105.0578 0.0000 161 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 56.0624 103.0420 0.0000 0.0000 159 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
50   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 105.0578 0.0000 105 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 103.0420 0.0000 0.0000 103 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 100.0160 100 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   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
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  5  1 176.0321 +C6H8O6 Glucuronidation
100  27  5  1 0.12 252 C2H2O3 C4H8 C7H5N C7H7N C4H4O3 C24H26N2O6 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  27  5  1 1.13 26 C2H2O3 C4H8 C4H7O3 C7H7N C7H2N C24H26N2O6 307.0838 +C10H17N3O6S Glutathione addition
100  27  5  1 1.19 24 C2H2O3 C4H8 C7H5N C4H9O3 C7H2N C24H26N2O6 323.0787 +C10H17N3O7S Oxidation + Glutathione addition