Mass Formula Description
60.0204 99.1038 141.1136 256.1832 1 2 4 3 2 2 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 99.1038 141.1136 256.1832 4 3 1 2 3 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 60.0204 99.1038 0 256.1832 -43.9495 Br -> Cl Bromine to chlorine
9 83.0737 0.0000 0 0 141.1136 256.1832 -42.0470 -C3H6 Depropylation
5 85.0890 0.0000 0 99.1038 0 256.1832 -42.0106 -C2H2O Deacetylation
8 97.0889 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
100 99.1045 99.1038 0 0 0 0 -28.0313 -C2H4 loss of ethylene
5 123.1047 0.0000 0 0 0 0 -17.9661 Cl -> OH substitution of OH for Cl
4 254.2021 0.0000 0 99.1038 0 0 -15.9949 -O Reduction
46 337.2764 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
81 355.2870 355.2870 0 0 0 0 -2.0157 -H2 Dehydrogenation
28 397.2967 397.2968 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
14 415.3063 415.3074 2.0157 +H2 Hydrogenation
11 496.3997 496.4006 4.0313 +2H2 2x Hydrogenation
0 556.4207 556.4210 C2H4O2 C6H13N C8H15NO C18H24O C34H56N2O4 C2H4O2 C6H13N C8H15NO C18H24O 70 70 13.9793 CH2OH -> COOH Oxidation of alcohols
C2H4O2 C6H13N C6H13N4 C16H22N3 C30H52N8O2 C2H4O2 C6H13N C6H13N4 C16H22N3 70 66 14.0157 +CH2 Methylation
C2H4O2 C6H13N C6H13N4 C13H26N3S C27H56N8O2S C2H4O2 C6H13N C6H13N4 C13H26N3S 70 60 15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments 1 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
  60.0204 99.1038 256.1832 141.1136   556 31.9898 +O2 2x Oxidation
  0.0000 99.1038 256.1832 141.1136   496 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   60.0204 99.1038 256.1832 0.0000   415 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 256.1832 141.1136   397 43.9495 Cl -> Br Chlorine to Bromine substitution
71   0.0000 99.1038 256.1832 0.0000   355 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 0.0000   0 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000   0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 0.0000   0 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 99.1038 0.0000 0.0000   99 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 0.0000 0.0000 0.0000   0 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 0.0000 0.0000   0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  38  8  1 176.0321 +C6H8O6 Glucuronidation
100  38  8  1 70 70 C2H4O2 C6H13N C18H24O C8H15NO C34H56N2O4 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  36  7  1 70 66 C2H4O2 C6H13N C16H22N3 C6H13N4 C30H52N8O2 307.0838 +C10H17N3O6S Glutathione addition
100  34  10  2 70 60 C2H4O2 C6H13N C13H26N3S C6H13N4 C27H56N8O2S 323.0787 +C10H17N3O7S Oxidation + Glutathione addition