Mass Formula Description
17.0028 27.9946 69.0704 78.0468 110.0368 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 17.0028 0 69.0704 78.0468 110.0368 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 17.0028 27.9946 0 0 110.0368 -43.9495 Br -> Cl Bromine to chlorine
3 84.0576 0.0000 0 0 0 0 0 -42.0470 -C3H6 Depropylation
29 109.0290 0.0000 0 27.9946 0 0 110.0368 -42.0106 -C2H2O Deacetylation
27 110.0368 110.0368 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 123.0446 123.0442 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
16 124.0524 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
12 125.0238 0.0000 17.0028 27.9946 0 78.0468 0 -15.9949 -O Reduction
7 136.0524 0.0000 0 0 0 0 110.0368 -14.0157 -CH2 Demethylation
24 138.0317 138.0314 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
6 150.0680 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
37 155.0345 155.0342 2.0157 +H2 Hydrogenation
17 274.1572 274.1568 4.0313 +2H2 2x Hydrogenation
0 302.1518 302.1514 HO CO C5H9 C6H6 C6H6O2 C18H22O4 0.11 608 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
  17.0028 27.9946 69.0704 78.0468 110.0368 302 31.9898 +O2 2x Oxidation
  17.0028 0.0000 69.0704 78.0468 110.0368 274 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   17.0028 27.9946 0.0000 0.0000 110.0368 155 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
41   0.0000 27.9946 0.0000 0.0000 110.0368 138 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   17.0028 27.9946 0.0000 78.0468 0.0000 123 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 7   0.0000 0.0000 0.0000 0.0000 110.0368 110 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 No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  20  3  0 176.0321 +C6H8O6 Glucuronidation
100  20  3  0 0.11 608 HO CO C5H9 C6H6 C6H6O2 C18H22O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition