Mass Formula Description
25.9793 43.0064 100.0883 120.0574 152.0295 1 4 3 2 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 25.9793 0 100.0883 120.0574 152.0295 1 4 5 2 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 5 3 2 4 2 -43.9495 Br -> Cl Bromine to chlorine
20 97.9674 0.0000 0 0 0 0 0 1 5 3 2 4 3 -42.0470 -C3H6 Depropylation
9 115.9806 0.0000 0 0 0 0 0 1 5 4 2 3 2 -42.0106 -C2H2O Deacetylation
15 120.0575 120.0574 0 0 0 0 152.0295 1 5 4 2 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
5 138.0140 0.0000 0 0 0 0 0 2 1 3 4 5 3 -28.0313 -C2H4 loss of ethylene
100 146.0368 146.0367 25.9793 0 0 120.0574 0 2 1 4 3 5 2 -17.9661 Cl -> OH substitution of OH for Cl
52 151.0218 0.0000 0 0 0 0 0 2 1 4 3 5 3 -15.9949 -O Reduction
44 152.0296 152.0295 0 0 0 120.0574 0 2 1 5 3 4 2 -14.0157 -CH2 Demethylation
11 164.0838 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
37 179.0167 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
16 180.0246 0.0000 2.0157 +H2 Hydrogenation
9 398.1546 398.1545 4.0313 +2H2 2x Hydrogenation
0 441.1610 441.1609 CH-2O CHNO C6H12O C8H8O C8H8OS C24H27NO5S 0.27 117 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
  25.9793 120.0574 100.0883 43.0064 152.0295 441 31.9898 +O2 2x Oxidation
  25.9793 120.0574 100.0883 0.0000 152.0295 398 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
  0.0000 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 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 152.0295 152 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
  25.9793 120.0574 0.0000 0.0000 0.0000 146 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 17   0.0000 120.0574 0.0000 0.0000 0.0000 120 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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  27  9  2 176.0321 +C6H8O6 Glucuronidation
100  28  9  2 0.27 117 CH-2O C8H8O C6H12O CHNO C8H8OS C24H27NO5S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition