Mass Formula Description
18.0104 18.0104 80.026 97.9768 242.0804 1 3 2 5 4 3 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 18.0104 80.026 97.9768 242.0804 1 4 2 5 3 5 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 5 4 2 3 1 4 -43.9495 Br -> Cl Bromine to chlorine
4 80.0262 80.0260 0 0 0 0 0 -42.0470 -C3H6 Depropylation
3 97.9769 97.9768 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
8 116.0473 116.0468 18.0104 18.0104 80.026 0 242.0804 -29.9742 NO2 -> NH2 N-reduction (nitro group)
7 194.0581 0.0000 18.0104 0 80.026 0 242.0804 -28.0313 -C2H4 loss of ethylene
58 242.0804 242.0804 0 0 0 0 242.0804 -17.9661 Cl -> OH substitution of OH for Cl
15 340.1171 340.1168 0 0 0 0 0 -15.9949 -O Reduction
100 358.1277 358.1272 18.0104 18.0104 80.026 0 0 -14.0157 -CH2 Demethylation
7 376.1383 0.0000 0 0 0 97.9768 0 -2.0157 -H2 Dehydrogenation
8 395.0882 0.0000 0 0 80.026 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
9 413.0988 0.0000 2.0157 +H2 Hydrogenation
53 438.0940 438.0936 4.0313 +2H2 2x Hydrogenation
0 456.1046 456.1040 H2O H2O C5H4O H3O4P C12H10N4O2 C17H21N4O9P 0.14 155 13.9793 CH2OH -> COOH Oxidation of alcohols
H2O H2O C5H4O H3O4P C11H14O6 C16H25O13P 0.40 53 14.0157 +CH2 Methylation
H2O H2O C5H4O H3O4P C8H18O6S C13H29O13SP 0.52 14 15.9949 +O Oxidation
H2O H2O C5H4O H3O4P C10H15N2O3P C15H26N2O10P2 0.46 11 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 3 H2O H2O C5H4O H3O4P C5H15N4O5P C10H26N4O12P2 0.58 3 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
  242.0804 80.0260 97.9768 18.0104 18.0104 456 31.9898 +O2 2x Oxidation
  242.0804 80.0260 97.9768 18.0104 0.0000 438 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0470 +C3H6 addition of a propyl group
  0.0000 0.0000 0.0000 0.0000 0.0000 0 43.9495 Cl -> Br Chlorine to Bromine substitution
85   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  242.0804 80.0260 0.0000 18.0104 18.0104 358 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  242.0804 80.0260 0.0000 0.0000 18.0104 340 79.9568 +SO3 Sulfate ester formation
  242.0804 0.0000 0.0000 0.0000 0.0000 242 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 80.0260 0.0000 18.0104 18.0104 116 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 97.9768 0.0000 0.0000 98 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 80.0260 0.0000 0.0000 0.0000 80 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility All Connected to White   163.0303 +C5H9NO3S Acetylcysteine addition
100  17  0  0 176.0321 +C6H8O6 Glucuronidation
100  21  4  0 0.14 155 C12H10N4O2 C5H4O H3O4P H2O H2O C17H21N4O9P 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  18  4  1 0.40 53 C11H14O6 C5H4O H3O4P H2O H2O C16H25O13P 307.0838 +C10H17N3O6S Glutathione addition
100  16  8  1 0.52 14 C8H18O6S C5H4O H3O4P H2O H2O C13H29O13SP 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  17  4  0 0.46 11 C10H15N2O3P C5H4O H3O4P H2O H2O C15H26N2O10P2
100  13  3  0 0.58 3 C5H15N4O5P C5H4O H3O4P H2O H2O C10H26N4O12P2