Mass Formula Description
27.995 119.0748 131.0958 135.0688 142.0386 1 2 4 5 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 27.995 119.0748 0 135.0688 142.0386 2 3 1 5 4 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 119.0748 0 135.0688 142.0386 -43.9495 Br -> Cl Bromine to chlorine
9 119.0740 119.0748 0 0 0 0 0 -42.0470 -C3H6 Depropylation
7 135.0693 135.0688 27.995 119.0748 131.0958 0 0 -42.0106 -C2H2O Deacetylation
15 176.0960 0.0000 0 0 0 135.0688 142.0386 -29.9742 NO2 -> NH2 N-reduction (nitro group)
22 204.0910 0.0000 0 119.0748 0 0 142.0386 -28.0313 -C2H4 loss of ethylene
16 220.0859 0.0000 0 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
15 261.1131 261.1134 0 0 0 0 0 -15.9949 -O Reduction
72 277.1068 277.1074 0 0 0 0 0 -14.0157 -CH2 Demethylation
26 278.1636 278.1656 0 0 0 135.0688 0 -2.0157 -H2 Dehydrogenation
7 335.1858 0.0000 0 119.0748 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
100 396.1808 396.1822 2.0157 +H2 Hydrogenation
23 424.1753 424.1772 4.0313 +2H2 2x Hydrogenation
0 555.2718 555.2730 CO C8H9N C6H13NO2 C8H9NO C5H6N2O3 C28H37N5O7 74 71 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 Fragments 2 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
  131.0958 27.9950 119.0748 142.0386 135.0688 555 31.9898 +O2 2x Oxidation
  0.0000 27.9950 119.0748 142.0386 135.0688 424 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 119.0748 142.0386 135.0688 396 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
80   131.0958 27.9950 119.0748 0.0000 0.0000 278 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 142.0386 135.0688 277 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 119.0748 142.0386 0.0000 261 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 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  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 135.0688 135 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 119.0748 0.0000 0.0000 119 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  32  7  1 176.0321 +C6H8O6 Glucuronidation
100  33  6  1 74 71 C6H13NO2 CO C8H9N C5H6N2O3 C8H9NO C28H37N5O7 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition