Mass Formula Description
31.0183 44.0253 78.011 197.0645 201.0652 1 4 2 5 3 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 31.0183 0 78.011 197.0645 201.0652 1 4 3 5 2 2 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 31.0183 0 78.011 0 201.0652 1 5 2 3 4 3 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 78.011 0 201.0652 1 5 2 4 3 2 -42.0470 -C3H6 Depropylation
0.0000 0 0 0 0 201.0652 1 5 2 4 3 3 -42.0106 -C2H2O Deacetylation
0.0000 1 5 3 4 2 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
0.0000 1 5 3 4 2 3 -28.0313 -C2H4 loss of ethylene
0.0000 1 5 4 3 2 3 -17.9661 Cl -> OH substitution of OH for Cl
0.0000 5 1 2 4 3 3 -15.9949 -O Reduction
0.0000 5 1 3 4 2 3 -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 507.1590 4.0313 +2H2 2x Hydrogenation
0 551.1844 551.1843 CH3O C2H4O C5H2O C10H13O2S C9H7N5O C27H29N5O6S 87 85 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3O C2H4O C5H2O C6H13O7 C9H7N5O C23H29N5O11 80 63 14.0157 +CH2 Methylation
15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 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
  31.0183 78.0110 201.0652 44.0253 197.0645 551 31.9898 +O2 2x Oxidation
  31.0183 78.0110 201.0652 0.0000 197.0645 507 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   31.0183 78.0110 201.0652 0.0000 0.0000 310 42.0470 +C3H6 addition of a propyl group
  0.0000 78.0110 201.0652 0.0000 0.0000 279 43.9495 Cl -> Br Chlorine to Bromine substitution
81   0.0000 0.0000 201.0652 0.0000 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 5             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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  32  11  2 176.0321 +C6H8O6 Glucuronidation
100  32  11  2 87 85 CH3O C5H2O C9H7N5O C2H4O C10H13O2S C27H29N5O6S 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  27  6  1 80 63 CH3O C5H2O C9H7N5O C2H4O C6H13O7 C23H29N5O11 307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition