Mass Formula Description
56.0262 79.9662 162.0528 256.2402 256.2402 1 2 3 4 5 8 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 0 1 2 4 3 5 10 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 56.0262 79.9662 162.0528 256.2402 0 2 3 4 1 5 2 -43.9495 Br -> Cl Bromine to chlorine
4 79.9664 79.9662 56.0262 79.9662 0 256.2402 0 2 3 5 1 4 3 -42.0470 -C3H6 Depropylation
10 154.0031 0.0000 0 0 0 0 0 3 2 1 4 5 2 -42.0106 -C2H2O Deacetylation
7 224.0087 0.0000 56.0262 79.9662 162.0528 0 0 3 2 1 4 5 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
35 242.0192 242.0190 0 0 0 0 0 3 2 1 5 4 3 -28.0313 -C2H4 loss of ethylene
100 256.2403 256.2402 0 0 0 256.2402 0 5 2 4 3 1 4 -17.9661 Cl -> OH substitution of OH for Cl
3 260.0297 0.0000 0 79.9662 162.0528 0 0 -15.9949 -O Reduction
4 298.0454 298.0452 0 0 0 0 0 -14.0157 -CH2 Demethylation
2 316.0560 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
12 392.2327 392.2326 0 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 C3H4O HO3P C6H10O5 C16H32O2 C16H32O2 C41H79O13P 0.04 408 13.9793 CH2OH -> COOH Oxidation of alcohols
C3H4O HO3P C7H6N4O C16H32O2 C16H32O2 C42H75N4O9P 0.32 46 14.0157 +CH2 Methylation
C3H4O HO3P C7H14S2 C16H32O2 C16H32O2 C42H83O8S2P 0.22 42 15.9949 +O Oxidation
C3H4O HO3P C10H10S C16H32O2 C16H32O2 C45H79O8SP 0.52 28 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 C3H4O HO3P C6H10O5 C12H28N6 C16H32O2 C37H75N6O11P 0.53 27 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 C3H4O HO3P C6H10O5 C16H32O2 C12H28N6 C37H75N6O11P 0.54 27 28.0313 +C2H4 addition of ethyl 
Delta
 
          S C3H4O HO3P C7H6N4O C12H28N6 C16H32O2 C38H71N10O7P 0.81 18 29.9742 CH3 -> COOH Methyl group oxidation to acid
  56.0262 79.9662 162.0528 256.2402 256.2402 811 C3H4O HO3P C7H6N4O C16H32O2 C12H28N6 C38H71N10O7P 0.82 18 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 C3H4O HO3P C7H14S2 C12H28N6 C16H32O2 C38H79N6O6S2P 0.71 13 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   56.0262 79.9662 162.0528 256.2402 0.0000 554 C3H4O HO3P C7H14S2 C16H32O2 C12H28N6 C38H79N6O6S2P 0.72 13 42.0470 +C3H6 addition of a propyl group
  56.0262 79.9662 0.0000 256.2402 0.0000 392 43.9495 Cl -> Br Chlorine to Bromine substitution
75   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  56.0262 79.9662 162.0528 0.0000 0.0000 298 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 0.0000 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 0.0000 256.2402 0.0000 256 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 79.9662 162.0528 0.0000 0.0000 242 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 0.0000 0.0000 0 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 79.9662 0.0000 0.0000 0.0000 80 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility  All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  46  13  3 176.0321 +C6H8O6 Glucuronidation
100  45  13  3 0.04 408 C3H4O HO3P C6H10O5 C16H32O2 C16H32O2 C41H79O13P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  48  13  3 0.32 46 C3H4O HO3P C7H6N4O C16H32O2 C16H32O2 C42H75N4O9P 307.0838 +C10H17N3O6S Glutathione addition
100  48  22  7 0.22 42 C3H4O HO3P C7H14S2 C16H32O2 C16H32O2 C42H83O8S2P 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  51  19  5 0.52 28 C3H4O HO3P C10H10S C16H32O2 C16H32O2 C45H79O8SP
100  43  11  2 0.53 27 C3H4O HO3P C6H10O5 C12H28N6 C16H32O2 C37H75N6O11P
100  44  12  2 0.54 27 C3H4O HO3P C6H10O5 C16H32O2 C12H28N6 C37H75N6O11P
100  46  12  2 0.81 18 C3H4O HO3P C7H6N4O C12H28N6 C16H32O2 C38H71N10O7P
100  45  12  2 0.82 18 C3H4O HO3P C7H6N4O C16H32O2 C12H28N6 C38H71N10O7P
100  46  20  6 0.71 13 C3H4O HO3P C7H14S2 C12H28N6 C16H32O2 C38H79N6O6S2P
100  46  20  6 0.72 13 C3H4O HO3P C7H14S2 C16H32O2 C12H28N6 C38H79N6O6S2P