Mass Formula Description
31.0183 78.011 201.0652 241.0898 1 2 3 4 2 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 1 3 2 4 2 7 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 31.0183 78.011 201.0652 0 4 2 3 1 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 78.011 201.0652 0 4 3 2 1 3 -42.0470 -C3H6 Depropylation
0.0000 0 0 201.0652 0 -42.0106 -C2H2O Deacetylation
0.0000 -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
0.0000 -14.0157 -CH2 Demethylation
100 201.0653 201.0652 -2.0157 -H2 Dehydrogenation
25 279.0763 279.0762 -1.0316 CH4N -> CHO Oxidative Deamination
30 310.0946 310.0945 2.0157 +H2 Hydrogenation
16 507.1591 0.0000 4.0313 +2H2 2x Hydrogenation
0 551.1844 551.1843 CH3O C5H2O C9H7N5O C12H17O3S C27H29N5O6S CH3O C5H2O C9H7N5O C12H17O3S 105 103 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3O C5H2O C8H11NO5 C12H17O3S C26H33NO10S CH3O C5H2O C8H11NO5 C12H17O3S 90 85 14.0157 +CH2 Methylation
CH3O C5H2O C11H9N2O2 C10H15N3O2S C27H29N5O6S CH3O C5H2O C11H9N2O2 C10H15N3O2S 80 78 15.9949 +O Oxidation
CH3O C3N3 C9H7N5O C10H15N3O2S C23H25N11O4S CH3O C3N3 C9H7N5O C10H15N3O2S 80 75 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 1 CH3O C3N3 C9H7N5O C18H11N C31H21N9O2 CH3O C3N3 C9H7N5O C18H11N 86 72 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3O C5H2O C9H7N5O C8H17O8 C23H29N5O11 CH3O C5H2O C9H7N5O C8H17O8 81 64 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3O C3N3 C9H15NS2 C18H11N C31H29N5OS2 CH3O C3N3 C9H15NS2 C18H11N 81 62 29.9742 CH3 -> COOH Methyl group oxidation to acid
  31.0183 78.0110 201.0652 241.0898   551 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   31.0183 78.0110 201.0652 0.0000   310 42.0470 +C3H6 addition of a propyl group
  0.0000 78.0110 201.0652 0.0000   279 43.9495 Cl -> Br Chlorine to Bromine substitution
76   0.0000 0.0000 201.0652 0.0000   201 57.0215 C2H3NO Glycine conjugate formation
            0 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  32  11  2 176.0321 +C6H8O6 Glucuronidation
100  32  11  2 105 103 CH3O C5H2O C9H7N5O C12H17O3S C27H29N5O6S 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  30  11  2 90 85 CH3O C5H2O C8H11NO5 C12H17O3S C26H33NO10S 307.0838 +C10H17N3O6S Glutathione addition
100  32  11  2 80 78 CH3O C5H2O C11H9N2O2 C10H15N3O2S C27H29N5O6S 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  30  10  2 80 75 CH3O C3N3 C9H7N5O C10H15N3O2S C23H25N11O4S
100  37  7  1 86 72 CH3O C3N3 C9H7N5O C18H11N C31H21N9O2
100  27  6  1 81 64 CH3O C5H2O C9H7N5O C8H17O8 C23H29N5O11
100  37  16  4 81 62 CH3O C3N3 C9H15NS2 C18H11N C31H29N5OS2