Mass Formula Description
68.0626 132.0424 135.0544 1 3 2 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 68.0626 0 135.0544 2 1 3 2 13 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 135.0544 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 -42.0106 -C2H2O Deacetylation
0.0000 68.0626 0 0 -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 68.0626 -14.0157 -CH2 Demethylation
35 118.0279 0.0000 -2.0157 -H2 Dehydrogenation
100 135.0545 135.0544 -1.0316 CH4N -> CHO Oxidative Deamination
82 147.0545 0.0000 2.0157 +H2 Hydrogenation
49 203.1171 203.1170 4.0313 +2H2 2x Hydrogenation
0 335.1594 335.1594 C5H8 C5H8O4 C5H5N5 C15H21N5O4 C5H8 C5H8O4 C5H5N5 106 106 13.9793 CH2OH -> COOH Oxidation of alcohols
C5H8 C6H4N4 C5H5N5 C16H17N9 C5H8 C6H4N4 C5H5N5 95 90 14.0157 +CH2 Methylation
C5H8 C5H8O4 C4H9NO4 C14H25NO8 C5H8 C5H8O4 C4H9NO4 95 90 15.9949 +O Oxidation
C5H8 C6H4N4 C4H9NO4 C15H21N5O4 C5H8 C6H4N4 C4H9NO4 84 84 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 1 C5H8 C3H6N3O3 C7H7N2O C15H21N5O4 C5H8 C3H6N3O3 C7H7N2O 80 80 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 C5H8 C3H6N3O3 C2H7N4O3 C10H21N7O6 C5H8 C3H6N3O3 C2H7N4O3 70 64 28.0313 +C2H4 addition of ethyl 
Delta
 
          S C5H8 C8H6NO C7H7N2O C20H21N3O2 C5H8 C8H6NO C7H7N2O 69 60 29.9742 CH3 -> COOH Methyl group oxidation to acid
  68.0626 135.0544 132.0424     335 C5H8 C5H8O4 C2H9N5S C12H25N5O4S C5H8 C5H8O4 C2H9N5S 72 60 31.9898 +O2 2x Oxidation
  68.0626 135.0544 0.0000     203 C5H8 C8H6NO C2H7N4O3 C15H21N5O4 C5H8 C8H6NO C2H7N4O3 59 58 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000     0 C5H8 C3H8N4S C5H5N5 C13H21N9S C5H8 C3H8N4S C5H5N5 61 54 42.0470 +C3H6 addition of a propyl group
  0.0000 135.0544 0.0000     135 C5H8 C6H4N4 C2H9N5S C13H21N9S C5H8 C6H4N4 C2H9N5S 61 52 43.9495 Cl -> Br Chlorine to Bromine substitution
75   0.0000 0.0000 0.0000     0 C5H8 C3H8N4S C4H9NO4 C12H25N5O4S C5H8 C3H8N4S C4H9NO4 50 38 57.0215 C2H3NO Glycine conjugate formation
  68.0626 0.0000 0.0000     68 C5H8 C3H6N3O3 C4H11N2OS C12H25N5O4S C5H8 C3H6N3O3 C4H11N2OS 46 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 3             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 C5H8 C5H5N5 C5H8O4 C15H21N5O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  21  2  0 95 90 C5H8 C5H5N5 C6H4N4 C16H17N9 307.0838 +C10H17N3O6S Glutathione addition
100  16  3  0 95 90 C5H8 C4H9NO4 C5H8O4 C14H25NO8 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  18  2  0 84 84 C5H8 C4H9NO4 C6H4N4 C15H21N5O4
100  18  2  0 80 80 C5H8 C7H7N2O C3H6N3O3 C15H21N5O4
100  14  2  0 70 64 C5H8 C2H7N4O3 C3H6N3O3 C10H21N7O6
100  23  3  0 69 60 C5H8 C7H7N2O C8H6NO C20H21N3O2
100  16  7  1 72 60 C5H8 C2H9N5S C5H8O4 C12H25N5O4S
100  19  2  0 59 58 C5H8 C2H7N4O3 C8H6NO C15H21N5O4
100  18  6  1 61 54 C5H8 C5H5N5 C3H8N4S C13H21N9S
100  19  6  1 61 52 C5H8 C2H9N5S C6H4N4 C13H21N9S
100  16  7  1 50 38 C5H8 C4H9NO4 C3H8N4S C12H25N5O4S
100  16  6  1 46 36 C5H8 C4H11N2OS C3H6N3O3 C12H25N5O4S