Mass Formula Description
18.0104 70.0056 154.0028 238.2296 330.277 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
18.0104 70.0056 154.0028 0 330.277 10 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 70.0056 154.0028 0 330.277 -43.9495 Br -> Cl Bromine to chlorine
4 79.9664 0.0000 0 0 154.0028 238.2296 0 -42.0470 -C3H6 Depropylation
10 154.0031 154.0028 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
7 224.0087 224.0084 0 0 0 0 0 -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 256.2400 18.0104 0 0 238.2296 0 -17.9661 Cl -> OH substitution of OH for Cl
3 260.0297 0.0000 18.0104 70.0056 154.0028 0 0 -15.9949 -O Reduction
4 298.0454 0.0000 0 70.0056 154.0028 0 0 -14.0157 -CH2 Demethylation
2 316.0560 0.0000 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 554.2854 2.0157 +H2 Hydrogenation
2 572.2962 572.2958 4.0313 +2H2 2x Hydrogenation
0 810.5259 810.5254 H2O C3H2O2 C3H7O5P C16H30O C19H38O4 C41H79O13P 0.13 128 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O C3H2O2 C10H2O2 C16H30O C19H38O4 C48H74O10 0.60 52 14.0157 +CH2 Methylation
H2O C3H2O2 C5H2N2O4 C16H30O C19H38O4 C43H74N2O12 0.34 52 15.9949 +O Oxidation
H2O C3H2O2 C3H7O5P C16H30O C20H34N4 C42H75N4O9P 0.43 38 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments H2O C3H2O2 C10H2O2 C16H30O C15H34N6O2 C44H70N6O8 1.10 28 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 H2O C3H2O2 C5H2N2O4 C16H30O C20H34N4 C44H70N6O8 0.64 27 28.0313 +C2H4 addition of ethyl 
Delta
 
          S H2O C3H2O2 C3H7O5P C16H30O C15H34N6O2 C37H75N6O11P 0.63 26 29.9742 CH3 -> COOH Methyl group oxidation to acid
  18.0104 70.0056 154.0028 238.2296 330.2770 811 H2O C3H2O2 C2H6N2O4S C16H30O C19H38O4 C40H78N2O12S 0.48 10 31.9898 +O2 2x Oxidation
  18.0104 70.0056 154.0028 0.0000 330.2770 572 H2O C3H2O2 C2H6N2O4S C16H30O C20H34N4 C41H74N6O8S 0.78 6 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 70.0056 154.0028 0.0000 330.2770 554 H2O C3H2O2 C2H6N2O4S C16H30O C15H34N6O2 C36H74N8O10S 0.98 5 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 154.0028 238.2296 0.0000 392 43.9495 Cl -> Br Chlorine to Bromine substitution
70   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 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  18.0104 0.0000 0.0000 238.2296 0.0000 256 79.9663 +PO3H Phosphate ester formation
subfragments 5   18.0104 70.0056 154.0028 0.0000 0.0000 242 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 70.0056 154.0028 0.0000 0.0000 224 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 154.0028 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 No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  46  13  3 176.0321 +C6H8O6 Glucuronidation
100  45  13  3 0.13 128 H2O C3H2O2 C3H7O5P C16H30O C19H38O4 C41H79O13P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  54  16  3 0.60 52 H2O C3H2O2 C10H2O2 C16H30O C19H38O4 C48H74O10 307.0838 +C10H17N3O6S Glutathione addition
100  49  14  3 0.34 52 H2O C3H2O2 C5H2N2O4 C16H30O C19H38O4 C43H74N2O12 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  48  13  2 0.43 38 H2O C3H2O2 C3H7O5P C16H30O C20H34N4 C42H75N4O9P
100  50  14  3 1.10 28 H2O C3H2O2 C10H2O2 C16H30O C15H34N6O2 C44H70N6O8
100  51  14  3 0.64 27 H2O C3H2O2 C5H2N2O4 C16H30O C20H34N4 C44H70N6O8
100  43  11  2 0.63 26 H2O C3H2O2 C3H7O5P C16H30O C15H34N6O2 C37H75N6O11P
100  46  17  5 0.48 10 H2O C3H2O2 C2H6N2O4S C16H30O C19H38O4 C40H78N2O12S
100  48  17  5 0.78 6 H2O C3H2O2 C2H6N2O4S C16H30O C20H34N4 C41H74N6O8S
100  44  16  4 0.98 5 H2O C3H2O2 C2H6N2O4S C16H30O C15H34N6O2 C36H74N8O10S