Mass Formula Description
27.9948 35.9766 111.9716 168.1262 3 1 2 4 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 4 3 2 1 3 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 27.9948 35.9766 111.9716 0 -43.9495 Br -> Cl Bromine to chlorine
10 93.0215 0.0000 0 0 0 0 -42.0470 -C3H6 Depropylation
40 111.9716 111.9716 0 0 0 0 -42.0106 -C2H2O Deacetylation
9 121.0164 0.0000 0 35.9766 111.9716 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
52 127.9903 0.0000 27.9948 0 111.9716 0 -28.0313 -C2H4 loss of ethylene
11 128.9744 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
37 139.9665 139.9664 0 0 0 0 -15.9949 -O Reduction
79 147.9483 147.9482 0 0 0 0 -14.0157 -CH2 Demethylation
10 154.9774 0.0000 0 0 111.9716 0 -2.0157 -H2 Dehydrogenation
21 172.9436 0.0000 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
80 175.9432 175.9430 2.0157 +H2 Hydrogenation
100 183.9802 0.0000 4.0313 +2H2 2x Hydrogenation
0 344.0694 344.0692 CO HCl C5HOCl C9H16N2O C15H18N2O3Cl2 CO HCl C5HOCl C9H16N2O 0.09 202 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
  35.9766 111.9716 27.9948 168.1262   344 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   35.9766 111.9716 27.9948 0.0000   176 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
40   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  35.9766 111.9716 0.0000 0.0000   148 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 111.9716 27.9948 0.0000   140 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 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 111.9716 0.0000 0.0000   112 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  17  66  11 176.0321 +C6H8O6 Glucuronidation
100  17  65  11 0.09 202 HCl C5HOCl CO C9H16N2O C15H18N2O3Cl2 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition