Mass Formula Description
15.0234 18.0106 38.0166 48.001 177.0253 5 4 3 1 2 1 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
15.0234 0 38.0166 48.001 177.0253 8 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 38.0166 48.001 177.0253 -43.9495 Br -> Cl Bromine to chlorine
2 108.0375 0.0000 15.0234 18.0106 0 48.001 177.0253 -42.0470 -C3H6 Depropylation
4 158.0343 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
2 183.0484 0.0000 0 0 0 0 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
11 209.0715 0.0000 15.0234 0 38.0166 0 177.0253 -28.0313 -C2H4 loss of ethylene
4 210.0593 210.0593 15.0234 18.0106 0 0 177.0253 -17.9661 Cl -> OH substitution of OH for Cl
2 230.0655 230.0653 0 0 0 0 0 -15.9949 -O Reduction
10 238.0542 0.0000 0 0 0 0 0 -14.0157 -CH2 Demethylation
2 256.0648 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
22 258.0605 258.0603 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
54 263.0431 263.0429 2.0157 +H2 Hydrogenation
100 278.0665 278.0663 4.0313 +2H2 2x Hydrogenation
0 296.0771 296.0769 CH3 H2O C3H2 CHOF C9H3N2F2 C14H11N2O2F3 0.48 21 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 H2O C3H2 CH4S C7H5N4S C12H16N4OS2 1.04 19 14.0157 +CH2 Methylation
CH3 H2O C3H2 CHOF C7H5N4S C12H13N4O2SF 0.58 17 15.9949 +O Oxidation
CH3 H2O C3H2 CHOF C4H9N4S2 C9H17N4O2S2F 0.58 14 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CH3 H2O C3H2 CH4S C9H3N2F2 C14H14N2OSF2 0.94 14 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CH3 H2O C3H2 CHOF C6H4N2OF3 C11H12N2O3F4 0.70 14 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CH3 H2O C3H2 CHOF C5H10N2OSP C10H18N2O3SPF 0.24 4 29.9742 CH3 -> COOH Methyl group oxidation to acid
  48.0010 177.0253 38.0166 18.0106 15.0234 296 CH3 H2O C3H2 CH4S C5H10N2OSP C10H21N2O2S2P 0.70 1 31.9898 +O2 2x Oxidation
  48.0010 177.0253 38.0166 0.0000 15.0234 278 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   48.0010 177.0253 38.0166 0.0000 0.0000 263 42.0470 +C3H6 addition of a propyl group
  48.0010 177.0253 0.0000 18.0106 15.0234 258 43.9495 Cl -> Br Chlorine to Bromine substitution
46   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 177.0253 38.0166 0.0000 15.0234 230 79.9568 +SO3 Sulfate ester formation
  0.0000 177.0253 0.0000 18.0106 15.0234 210 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 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 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   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  2  0 176.0321 +C6H8O6 Glucuronidation
100  16  2  0 0.48 21 CHOF C9H3N2F2 C3H2 H2O CH3 C14H11N2O2F3 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  16  10  1 1.04 19 CH4S C7H5N4S C3H2 H2O CH3 C12H16N4OS2 307.0838 +C10H17N3O6S Glutathione addition
100  16  6  1 0.58 17 CHOF C7H5N4S C3H2 H2O CH3 C12H13N4O2SF 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  13  10  1 0.58 14 CHOF C4H9N4S2 C3H2 H2O CH3 C9H17N4O2S2F
100  17  6  1 0.94 14 CH4S C9H3N2F2 C3H2 H2O CH3 C14H14N2OSF2
100  13  1  0 0.70 14 CHOF C6H4N2OF3 C3H2 H2O CH3 C11H12N2O3F4
100  13  6  1 0.24 4 CHOF C5H10N2OSP C3H2 H2O CH3 C10H18N2O3SPF
100  14  10  1 0.70 1 CH4S C5H10N2OSP C3H2 H2O CH3 C10H21N2O2S2P