Mass Formula Description
29.0265 56.0626 118.0279 132.0424 1 3 2 4 2 6 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 29.0265 56.0626 118.0279 0 2 1 3 4 2 13 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 29.0265 0 118.0279 0 2 3 1 4 2 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 0 0 2 4 3 1 3 -42.0470 -C3H6 Depropylation
0.0000 0 0 118.0279 0 3 1 2 4 2 -42.0106 -C2H2O Deacetylation
0.0000 0 0 0 0 4 3 2 1 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 -28.0313 -C2H4 loss of ethylene
0.0000 -17.9661 Cl -> OH substitution of OH for Cl
0.0000 -15.9949 -O Reduction
33 68.0626 0.0000 -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 203.1170 4.0313 +2H2 2x Hydrogenation
0 335.1594 335.1594 CH3N C4H8 C5H2N4 C5H8O4 C15H21N5O4 CH3N C4H8 C5H2N4 C5H8O4 106 106 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3N C4H8 C5H2N4 C6H4N4 C16H17N9 CH3N C4H8 C5H2N4 C6H4N4 95 90 14.0157 +CH2 Methylation
CH3N C4H8 C4H6O4 C5H8O4 C14H25NO8 CH3N C4H8 C4H6O4 C5H8O4 94 90 15.9949 +O Oxidation
CH3N C4H8 C4H6O4 C6H4N4 C15H21N5O4 CH3N C4H8 C4H6O4 C6H4N4 83 82 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 2 CH3N C4H8 C7H4NO C3H6N3O3 C15H21N5O4 CH3N C4H8 C7H4NO C3H6N3O3 81 80 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3N C4H8 C2H4N3O3 C3H6N3O3 C10H21N7O6 CH3N C4H8 C2H4N3O3 C3H6N3O3 69 63 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3N C4H8 C2H6N4S C5H8O4 C12H25N5O4S CH3N C4H8 C2H6N4S C5H8O4 72 62 29.9742 CH3 -> COOH Methyl group oxidation to acid
  56.0626 29.0265 118.0279 132.0424   335 CH3N C4H8 C7H4NO C8H6NO C20H21N3O2 CH3N C4H8 C7H4NO C8H6NO 69 60 31.9898 +O2 2x Oxidation
  56.0626 29.0265 118.0279 0.0000   203 CH3N C4H8 C2H4N3O3 C8H6NO C15H21N5O4 CH3N C4H8 C2H4N3O3 C8H6NO 57 57 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 29.0265 118.0279 0.0000   147 CH3N C4H8 C2H6N4S C6H4N4 C13H21N9S CH3N C4H8 C2H6N4S C6H4N4 61 54 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000   0 CH3N C4H8 C5H2N4 C3H8N4S C13H21N9S CH3N C4H8 C5H2N4 C3H8N4S 61 52 43.9495 Cl -> Br Chlorine to Bromine substitution
54   0.0000 0.0000 118.0279 0.0000   118 CH3N C4H8 C4H6O4 C3H8N4S C12H25N5O4S CH3N C4H8 C4H6O4 C3H8N4S 49 37 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 CH3N C4H8 C4H8NOS C3H6N3O3 C12H25N5O4S CH3N C4H8 C4H8NOS C3H6N3O3 47 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  0 106 106 C4H8 CH3N C5H2N4 C5H8O4 C15H21N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  21  2  0 95 90 C4H8 CH3N C5H2N4 C6H4N4 C16H17N9 307.0838 +C10H17N3O6S Glutathione addition
100  16  3  0 94 90 C4H8 CH3N C4H6O4 C5H8O4 C14H25NO8 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  19  2  0 83 82 C4H8 CH3N C4H6O4 C6H4N4 C15H21N5O4
100  19  2  0 81 80 C4H8 CH3N C7H4NO C3H6N3O3 C15H21N5O4
100  14  2  0 69 63 C4H8 CH3N C2H4N3O3 C3H6N3O3 C10H21N7O6
100  16  6  1 72 62 C4H8 CH3N C2H6N4S C5H8O4 C12H25N5O4S
100  23  3  0 69 60 C4H8 CH3N C7H4NO C8H6NO C20H21N3O2
100  18  2  0 57 57 C4H8 CH3N C2H4N3O3 C8H6NO C15H21N5O4
100  18  6  1 61 54 C4H8 CH3N C2H6N4S C6H4N4 C13H21N9S
100  19  6  1 61 52 C4H8 CH3N C5H2N4 C3H8N4S C13H21N9S
100  16  7  1 49 37 C4H8 CH3N C4H6O4 C3H8N4S C12H25N5O4S
100  16  6  1 47 36 C4H8 CH3N C4H8NOS C3H6N3O3 C12H25N5O4S