Mass Formula Description
56.0284 60.0216 62.0506 84.0226 130.0776 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 60.0216 62.0506 84.0226 130.0776 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
27 146.0734 146.0732 56.0284 60.0216 62.0506 0 130.0776 -42.0470 -C3H6 Depropylation
22 152.0837 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
16 170.0732 0.0000 0 0 62.0506 84.0226 130.0776 -29.9742 NO2 -> NH2 N-reduction (nitro group)
14 214.0998 214.1002 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
12 234.1039 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
23 236.1206 0.0000 0 0 0 84.0226 130.0776 -15.9949 -O Reduction
28 276.1513 276.1508 0 0 0 0 0 -14.0157 -CH2 Demethylation
77 278.1671 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
30 308.1778 308.1782 0 0 62.0506 84.0226 0 -1.0316 CH4N -> CHO Oxidative Deamination
20 324.1719 0.0000 2.0157 +H2 Hydrogenation
100 336.1729 336.1724 4.0313 +2H2 2x Hydrogenation
0 392.2013 392.2008 C3H4O C2H4O2 C3H7F C4H4O2 C10H10 C22H29O5F 1.49 21 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
  56.0284 60.0216 62.0506 84.0226 130.0776 392 31.9898 +O2 2x Oxidation
  0.0000 60.0216 62.0506 84.0226 130.0776 336 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  56.0284 60.0216 62.0506 0.0000 130.0776 308 43.9495 Cl -> Br Chlorine to Bromine substitution
51   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 62.0506 84.0226 130.0776 276 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   0.0000 0.0000 0.0000 84.0226 130.0776 214 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 2   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 62.0506 84.0226 0.0000 146 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  25  4  0 176.0321 +C6H8O6 Glucuronidation
100  25  4  0 1.49 21 C3H4O C2H4O2 C3H7F C4H4O2 C10H10 C22H29O5F 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition