Mass Formula Description
29.0265 68.0626 118.0279 120.0423 1 3 2 4 2 8 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 4 2 3 2 13 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 29.0265 0 118.0279 0 2 1 3 4 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 2 3 1 4 2 -42.0470 -C3H6 Depropylation
0.0000 0 0 118.0279 0 2 4 3 1 3 -42.0106 -C2H2O Deacetylation
0.0000 0 68.0626 0 0 3 1 2 4 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 3 1 4 2 2 -28.0313 -C2H4 loss of ethylene
0.0000 4 3 2 1 3 -17.9661 Cl -> OH substitution of OH for Cl
0.0000 -15.9949 -O Reduction
33 68.0626 68.0626 -14.0157 -CH2 Demethylation
35 118.0279 118.0279 -2.0157 -H2 Dehydrogenation
100 135.0545 0.0000 -1.0316 CH4N -> CHO Oxidative Deamination
82 147.0545 147.0544 2.0157 +H2 Hydrogenation
49 203.1171 0.0000 4.0313 +2H2 2x Hydrogenation
0 335.1594 335.1593 CH3N C5H8 C5H2N4 C4H8O4 C15H21N5O4 CH3N C5H8 C5H2N4 C4H8O4 107 107 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3N C5H8 C5H2N4 C5H4N4 C16H17N9 CH3N C5H8 C5H2N4 C5H4N4 94 90 14.0157 +CH2 Methylation
CH3N C5H8 C4H6O4 C4H8O4 C14H25NO8 CH3N C5H8 C4H6O4 C4H8O4 95 90 15.9949 +O Oxidation
CH3N C5H8 C7H4NO C2H6N3O3 C15H21N5O4 CH3N C5H8 C7H4NO C2H6N3O3 82 82 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 1 CH3N C5H8 C4H6O4 C5H4N4 C15H21N5O4 CH3N C5H8 C4H6O4 C5H4N4 82 82 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3N C5H8 C2H4N3O3 C2H6N3O3 C10H21N7O6 CH3N C5H8 C2H4N3O3 C2H6N3O3 70 64 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3N C5H8 C2H6N4S C4H8O4 C12H25N5O4S CH3N C5H8 C2H6N4S C4H8O4 73 61 29.9742 CH3 -> COOH Methyl group oxidation to acid
  29.0265 118.0279 68.0626 120.0423   335 CH3N C5H8 C7H4NO C7H6NO C20H21N3O2 CH3N C5H8 C7H4NO C7H6NO 68 59 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 CH3N C5H8 C2H4N3O3 C7H6NO C15H21N5O4 CH3N C5H8 C2H4N3O3 C7H6NO 56 56 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   29.0265 118.0279 0.0000 0.0000   147 CH3N C5H8 C5H2N4 C2H8N4S C13H21N9S CH3N C5H8 C5H2N4 C2H8N4S 60 52 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 CH3N C5H8 C2H6N4S C5H4N4 C13H21N9S CH3N C5H8 C2H6N4S C5H4N4 60 52 43.9495 Cl -> Br Chlorine to Bromine substitution
41   0.0000 118.0279 0.0000 0.0000   118 CH3N C5H8 C4H8NOS C2H6N3O3 C12H25N5O4S CH3N C5H8 C4H8NOS C2H6N3O3 48 38 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 68.0626 0.0000   68 CH3N C5H8 C4H6O4 C2H8N4S C12H25N5O4S CH3N C5H8 C4H6O4 C2H8N4S 48 36 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
            0 79.9568 +SO3 Sulfate ester formation
            0 79.9663 +PO3H Phosphate ester formation
subfragments 4             0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
            0 90.0470 C7H6 Benzyl group addition
            0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  18  2  0 176.0321 +C6H8O6 Glucuronidation
100  18  2  0 107 107 CH3N C5H2N4 C5H8 C4H8O4 C15H21N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  21  2  0 94 90 CH3N C5H2N4 C5H8 C5H4N4 C16H17N9 307.0838 +C10H17N3O6S Glutathione addition
100  16  3  0 95 90 CH3N C4H6O4 C5H8 C4H8O4 C14H25NO8 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  18  2  0 82 82 CH3N C7H4NO C5H8 C2H6N3O3 C15H21N5O4
100  18  2  0 82 82 CH3N C4H6O4 C5H8 C5H4N4 C15H21N5O4
100  14  2  0 70 64 CH3N C2H4N3O3 C5H8 C2H6N3O3 C10H21N7O6
100  16  7  1 73 61 CH3N C2H6N4S C5H8 C4H8O4 C12H25N5O4S
100  23  3  0 68 59 CH3N C7H4NO C5H8 C7H6NO C20H21N3O2
100  18  2  0 56 56 CH3N C2H4N3O3 C5H8 C7H6NO C15H21N5O4
100  18  6  1 60 52 CH3N C5H2N4 C5H8 C2H8N4S C13H21N9S
100  18  6  1 60 52 CH3N C2H6N4S C5H8 C5H4N4 C13H21N9S
100  16  6  1 48 38 CH3N C4H8NOS C5H8 C2H6N3O3 C12H25N5O4S
100  16  7  1 48 36 CH3N C4H6O4 C5H8 C2H8N4S C12H25N5O4S