Mass Formula Description
26.0156 64.0312 68.026 78.0468 122.0578 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 26.0156 64.0312 68.026 0 0 -43.9495 Br -> Cl Bromine to chlorine
46 78.0469 78.0468 0 0 0 0 0 -42.0470 -C3H6 Depropylation
100 90.0470 90.0468 0 0 68.026 78.0468 0 -42.0106 -C2H2O Deacetylation
37 94.0418 94.0416 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
40 104.0626 104.0624 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
44 118.0783 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
58 120.0575 0.0000 26.0156 0 0 78.0468 0 -15.9949 -O Reduction
43 144.0575 0.0000 26.0156 0 68.026 0 0 -14.0157 -CH2 Demethylation
86 146.0732 146.0728 26.0156 64.0312 0 0 0 -2.0157 -H2 Dehydrogenation
40 157.0654 0.0000 0 0 0 78.0468 0 -1.0316 CH4N -> CHO Oxidative Deamination
43 158.0732 158.0728 2.0157 +H2 Hydrogenation
85 170.0731 0.0000 4.0313 +2H2 2x Hydrogenation
0 358.1780 358.1774 C2H2 C5H4 C4H4O C6H6 C4H10O4 C21H26O5 0.12 266 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 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
  26.0156 64.0312 68.0260 78.0468 122.0578 358 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   26.0156 64.0312 68.0260 0.0000 0.0000 158 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
45   0.0000 0.0000 68.0260 78.0468 0.0000 146 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 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   26.0156 0.0000 0.0000 78.0468 0.0000 104 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 19   26.0156 0.0000 68.0260 0.0000 0.0000 94 90.0470 C7H6 Benzyl group addition
  26.0156 64.0312 0.0000 0.0000 0.0000 90 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 78.0468 0.0000 78 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  4  0 176.0321 +C6H8O6 Glucuronidation
100  23  4  0 0.12 266 C2H2 C5H4 C4H4O C6H6 C4H10O4 C21H26O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition