Mass Formula Description
74.0366 88.016 154.0028 238.2296 256.2402 1 2 3 5 4 6 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
74.0366 88.016 154.0028 0 256.2402 1 3 2 4 5 7 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 74.0366 88.016 154.0028 238.2296 0 3 1 2 4 5 3 -43.9495 Br -> Cl Bromine to chlorine
4 79.9664 0.0000 0 0 154.0028 238.2296 0 4 3 2 1 5 2 -42.0470 -C3H6 Depropylation
10 154.0031 154.0028 74.0366 88.016 154.0028 0 0 5 3 2 1 4 3 -42.0106 -C2H2O Deacetylation
7 224.0087 0.0000 0 0 0 0 0 5 4 2 3 1 4 -29.9742 NO2 -> NH2 N-reduction (nitro group)
35 242.0192 242.0188 0 0 0 0 0 -28.0313 -C2H4 loss of ethylene
100 256.2403 256.2402 0 0 0 0 256.2402 -17.9661 Cl -> OH substitution of OH for Cl
3 260.0297 0.0000 0 88.016 154.0028 0 0 -15.9949 -O Reduction
4 298.0454 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
2 316.0560 316.0554 0 0 154.0028 0 0 -2.0157 -H2 Dehydrogenation
12 392.2327 392.2324 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
10 554.2858 554.2850 2.0157 +H2 Hydrogenation
2 572.2962 572.2956 4.0313 +2H2 2x Hydrogenation
0 810.5259 810.5252 C3H6O2 C3H4O3 C3H7O5P C16H30O C16H32O2 C41H79O13P 0.10 167 13.9793 CH2OH -> COOH Oxidation of alcohols
C3H6O2 C3H4O3 C5H2N2O4 C16H30O C16H32O2 C43H74N2O12 0.31 57 14.0157 +CH2 Methylation
C3H6O2 C3H4O3 C10H2O2 C16H30O C16H32O2 C48H74O10 0.57 55 15.9949 +O Oxidation
C3H6O2 C3H4O3 C10H2O2 C16H30O C12H28N6 C44H70N6O8 1.07 29 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 5 C3H6O2 C3H4O3 C3H7O5P C16H30O C12H28N6 C37H75N6O11P 0.60 27 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 C3H6O2 C3H4O3 C2H6N2O4S C16H30O C16H32O2 C40H78N2O12S 0.45 11 28.0313 +C2H4 addition of ethyl 
Delta
 
          S C3H6O2 C3H4O3 C2H6N2O4S C16H30O C12H28N6 C36H74N8O10S 0.95 5 29.9742 CH3 -> COOH Methyl group oxidation to acid
  238.2296 154.0028 88.0160 256.2402 74.0366 811 31.9898 +O2 2x Oxidation
  0.0000 154.0028 88.0160 256.2402 74.0366 572 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   238.2296 154.0028 88.0160 0.0000 74.0366 554 42.0470 +C3H6 addition of a propyl group
  238.2296 154.0028 0.0000 0.0000 0.0000 392 43.9495 Cl -> Br Chlorine to Bromine substitution
76   0.0000 154.0028 88.0160 0.0000 74.0366 316 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 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 154.0028 88.0160 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 154.0028 0.0000 0.0000 0.0000 154 107.0041 +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 All Connected to White, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  46  13  3 176.0321 +C6H8O6 Glucuronidation
100  46  13  3 0.10 167 C16H30O C3H7O5P C3H4O3 C16H32O2 C3H6O2 C41H79O13P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  48  14  3 0.31 57 C16H30O C5H2N2O4 C3H4O3 C16H32O2 C3H6O2 C43H74N2O12 307.0838 +C10H17N3O6S Glutathione addition
100  53  16  3 0.57 55 C16H30O C10H2O2 C3H4O3 C16H32O2 C3H6O2 C48H74O10 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  51  14  3 1.07 29 C16H30O C10H2O2 C3H4O3 C12H28N6 C3H6O2 C44H70N6O8
100  43  11  2 0.60 27 C16H30O C3H7O5P C3H4O3 C12H28N6 C3H6O2 C37H75N6O11P
100  46  17  5 0.45 11 C16H30O C2H6N2O4S C3H4O3 C16H32O2 C3H6O2 C40H78N2O12S
100  44  16  4 0.95 5 C16H30O C2H6N2O4S C3H4O3 C12H28N6 C3H6O2 C36H74N8O10S