Mass Formula Description
42.0468 60.021 93.0578 156.0575 1 4 2 3 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 4 3 2 2 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 2 1 3 4 2 -43.9495 Br -> Cl Bromine to chlorine
32 93.0579 93.0578 0 0 0 0 2 1 4 3 2 -42.0470 -C3H6 Depropylation
22 119.0372 0.0000 0 0 0 0 4 3 1 2 3 -42.0106 -C2H2O Deacetylation
12 249.1154 249.1153 0 0 0 0 4 3 2 1 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
12 275.1312 0.0000 42.0468 0 93.0578 156.0575 -28.0313 -C2H4 loss of ethylene
50 277.1467 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
100 291.1625 291.1621 0 0 0 0 -15.9949 -O Reduction
11 293.1054 0.0000 0 0 93.0578 156.0575 -14.0157 -CH2 Demethylation
17 306.1134 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
14 319.1208 0.0000 0 0 93.0578 0 -1.0316 CH4N -> CHO Oxidative Deamination
26 321.1364 0.0000 2.0157 +H2 Hydrogenation
56 335.1522 0.0000 4.0313 +2H2 2x Hydrogenation
0 351.1835 351.1831 C3H6 C2H4O2 C6H7N C11H8O C22H25NO3 C3H6 C2H4O2 C6H7N C11H8O 0.08 386 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
  42.0468 93.0578 156.0575 60.0210   351 31.9898 +O2 2x Oxidation
  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 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 43.9495 Cl -> Br Chlorine to Bromine substitution
35   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  42.0468 93.0578 156.0575 0.0000   291 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   0.0000 93.0578 156.0575 0.0000   249 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 93.0578 0.0000 0.0000   93 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  24  3  0 176.0321 +C6H8O6 Glucuronidation
100  24  3  0 0.08 386 C3H6 C6H7N C11H8O C2H4O2 C22H25NO3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition