Mass Formula Description
79.9662 162.0528 256.2402 312.2664 2 1 4 3 2 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 2 4 3 1 3 10 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 79.9662 162.0528 0 312.2664 3 2 1 4 2 -43.9495 Br -> Cl Bromine to chlorine
4 79.9664 79.9662 79.9662 0 0 312.2664 -42.0470 -C3H6 Depropylation
10 154.0031 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
7 224.0087 0.0000 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
35 242.0192 242.0190 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 256.2403 256.2402 0 0 256.2402 0 -17.9661 Cl -> OH substitution of OH for Cl
3 260.0297 0.0000 79.9662 162.0528 0 0 -15.9949 -O Reduction
4 298.0454 0.0000 0 0 0 0 -14.0157 -CH2 Demethylation
2 316.0560 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
12 392.2327 392.2326 79.9662 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
10 554.2858 554.2854 2.0157 +H2 Hydrogenation
2 572.2962 0.0000 4.0313 +2H2 2x Hydrogenation
0 810.5259 810.5256 HO3P C6H10O5 C16H32O2 C19H36O3 C41H79O13P HO3P C6H10O5 C16H32O2 C19H36O3 0.04 156 13.9793 CH2OH -> COOH Oxidation of alcohols
HO3P C7H6N4O C16H32O2 C19H36O3 C42H75N4O9P HO3P C7H6N4O C16H32O2 C19H36O3 0.39 17 14.0157 +CH2 Methylation
HO3P C7H14S2 C16H32O2 C19H36O3 C42H83O8S2P HO3P C7H14S2 C16H32O2 C19H36O3 0.27 16 15.9949 +O Oxidation
HO3P C10H10S C16H32O2 C19H36O3 C45H79O8SP HO3P C10H10S C16H32O2 C19H36O3 0.64 11 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 HO3P C6H10O5 C12H28N6 C19H36O3 C37H75N6O11P HO3P C6H10O5 C12H28N6 C19H36O3 0.67 10 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 HO3P C6H10O5 C16H32O2 C15H32N6O C37H75N6O11P HO3P C6H10O5 C16H32O2 C15H32N6O 0.67 10 28.0313 +C2H4 addition of ethyl 
Delta
 
          S HO3P C7H6N4O C12H28N6 C19H36O3 C38H71N10O7P HO3P C7H6N4O C12H28N6 C19H36O3 1.02 7 29.9742 CH3 -> COOH Methyl group oxidation to acid
  162.0528 79.9662 312.2664 256.2402   811 HO3P C7H6N4O C16H32O2 C15H32N6O C38H71N10O7P HO3P C7H6N4O C16H32O2 C15H32N6O 1.02 7 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000   0 HO3P C7H14S2 C12H28N6 C19H36O3 C38H79N6O6S2P HO3P C7H14S2 C12H28N6 C19H36O3 0.89 5 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   162.0528 79.9662 312.2664 0.0000   554 HO3P C7H14S2 C16H32O2 C15H32N6O C38H79N6O6S2P HO3P C7H14S2 C16H32O2 C15H32N6O 0.89 5 42.0470 +C3H6 addition of a propyl group
  0.0000 79.9662 312.2664 0.0000   392 43.9495 Cl -> Br Chlorine to Bromine substitution
71   0.0000 0.0000 0.0000 0.0000   0 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 256.2402   256 79.9663 +PO3H Phosphate ester formation
subfragments 4   162.0528 79.9662 0.0000 0.0000   242 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 79.9662 0.0000 0.0000   80 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Linear Alignment of SubFragments   163.0303 +C5H9NO3S Acetylcysteine addition
100  46  13  3 176.0321 +C6H8O6 Glucuronidation
100  46  13  3 0.04 156 C6H10O5 HO3P C19H36O3 C16H32O2 C41H79O13P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  48  13  3 0.39 17 C7H6N4O HO3P C19H36O3 C16H32O2 C42H75N4O9P 307.0838 +C10H17N3O6S Glutathione addition
100  48  22  7 0.27 16 C7H14S2 HO3P C19H36O3 C16H32O2 C42H83O8S2P 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  51  19  5 0.64 11 C10H10S HO3P C19H36O3 C16H32O2 C45H79O8SP
100  44  11  2 0.67 10 C6H10O5 HO3P C19H36O3 C12H28N6 C37H75N6O11P
100  43  11  2 0.67 10 C6H10O5 HO3P C15H32N6O C16H32O2 C37H75N6O11P
100  46  12  2 1.02 7 C7H6N4O HO3P C19H36O3 C12H28N6 C38H71N10O7P
100  46  12  2 1.02 7 C7H6N4O HO3P C15H32N6O C16H32O2 C38H71N10O7P
100  46  21  6 0.89 5 C7H14S2 HO3P C19H36O3 C12H28N6 C38H79N6O6S2P
100  46  21  6 0.89 5 C7H14S2 HO3P C15H32N6O C16H32O2 C38H79N6O6S2P