Mass Formula Description
18.0106 18.0106 80.0625 90.0469 295.1573 1 2 3 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 18.0106 80.0625 90.0469 295.1573 1 2 4 3 5 9 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 80.0625 90.0469 295.1573 1 2 4 5 3 2 -43.9495 Br -> Cl Bromine to chlorine
4 86.0367 0.0000 0 0 0 0 0 1 2 5 4 3 2 -42.0470 -C3H6 Depropylation
11 90.0469 90.0469 0 0 0 0 0 1 4 2 3 5 3 -42.0106 -C2H2O Deacetylation
10 128.0624 0.0000 0 0 0 0 0 1 4 3 2 5 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
33 130.0782 0.0000 0 0 80.0625 90.0469 0 1 4 3 5 2 3 -28.0313 -C2H4 loss of ethylene
8 142.0782 0.0000 0 0 0 0 0 1 4 5 3 2 3 -17.9661 Cl -> OH substitution of OH for Cl
100 170.1094 170.1094 0 0 0 0 0 1 5 2 3 4 2 -15.9949 -O Reduction
7 232.1099 0.0000 0 0 0 0 0 1 5 2 3 4 3 -14.0157 -CH2 Demethylation
14 261.1517 0.0000 0 0 0 90.0469 0 -2.0157 -H2 Dehydrogenation
5 297.1728 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
76 465.2667 465.2667 2.0157 +H2 Hydrogenation
52 483.2774 483.2773 4.0313 +2H2 2x Hydrogenation
0 501.2881 501.2879 H2O H2O C6H8 C7H6 C19H21NO2 C32H39NO4 0.07 776 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O H2O C6H8 C7H6 C11H25N3O4S C24H43N3O6S 0.19 286 14.0157 +CH2 Methylation
H2O H2O C6H8 C7H6 C11H27N3O2P2 C24H45N3O4P2 0.19 286 15.9949 +O Oxidation
H2O H2O C6H8 C7H6 C12H21N7S C25H39N7O2S 0.21 259 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments H2O H2O C6H8 C7H6 C13H22N5OP C26H40N5O3P 0.23 236 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 H2O H2O C6H8 C7H6 C13H30NS2P C26H48NO2S2P 0.33 165 28.0313 +C2H4 addition of ethyl 
Delta
 
          S H2O H2O C6H8 C7H6 C12H26NO5P C25H44NO7P 0.53 103 29.9742 CH3 -> COOH Methyl group oxidation to acid
  18.0106 18.0106 80.0625 90.0469 295.1573 501 H2O H2O C6H8 C7H6 C10H26N5OSP C23H44N5O3SP 0.55 99 31.9898 +O2 2x Oxidation
  0.0000 18.0106 80.0625 90.0469 295.1573 483 H2O H2O C6H8 C7H6 C15H17N7 C28H35N7O2 0.57 95 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 80.0625 90.0469 295.1573 465 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
50   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 80.0625 90.0469 0.0000 170 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 90.0469 0.0000 90 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  36  7  1 176.0321 +C6H8O6 Glucuronidation
100  35  7  1 0.07 776 H2O H2O C6H8 C7H6 C19H21NO2 C32H39NO4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  29  10  2 0.19 286 H2O H2O C6H8 C7H6 C11H25N3O4S C24H43N3O6S 307.0838 +C10H17N3O6S Glutathione addition
100  27  5  1 0.19 286 H2O H2O C6H8 C7H6 C11H27N3O2P2 C24H45N3O4P2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  31  10  2 0.21 259 H2O H2O C6H8 C7H6 C12H21N7S C25H39N7O2S
100  31  5  1 0.23 236 H2O H2O C6H8 C7H6 C13H22N5OP C26H40N5O3P
100  30  14  3 0.33 165 H2O H2O C6H8 C7H6 C13H30NS2P C26H48NO2S2P
100  28  5  1 0.53 103 H2O H2O C6H8 C7H6 C12H26NO5P C25H44NO7P
100  28  9  2 0.55 99 H2O H2O C6H8 C7H6 C10H26N5OSP C23H44N5O3SP
100  33  6  1 0.57 95 H2O H2O C6H8 C7H6 C15H17N7 C28H35N7O2