Mass Formula Description
15.0234 18.0106 20.006 32.9776 210.0592 1 4 5 2 3 4 3 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
15.0234 0 20.006 32.9776 210.0592 1 5 4 3 2 3 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 20.006 32.9776 210.0592 5 1 4 3 2 3 -43.9495 Br -> Cl Bromine to chlorine
2 108.0375 0.0000 15.0234 0 0 32.9776 210.0592 5 4 3 1 2 4 -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 0 0 20.006 0 210.0592 -28.0313 -C2H4 loss of ethylene
4 210.0593 210.0592 0 0 0 0 210.0592 -17.9661 Cl -> OH substitution of OH for Cl
2 230.0655 230.0652 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 258.0602 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
54 263.0431 263.0428 2.0157 +H2 Hydrogenation
100 278.0665 278.0662 4.0313 +2H2 2x Hydrogenation
0 296.0771 296.0768 CH3 H2O HF HS C8H10N4OS C9H17N4O2S2F 0.84 24 13.9793 CH2OH -> COOH Oxidation of alcohols
CH3 H2O HF HS C13H7N2F C14H14N2OSF2 0.58 24 14.0157 +CH2 Methylation
CH3 H2O HF HS C14H11P C15H18OSPF 0.68 9 15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 1 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
  15.0234 32.9776 210.0592 18.0106 20.0060 296 31.9898 +O2 2x Oxidation
  15.0234 32.9776 210.0592 0.0000 20.0060 278 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 32.9776 210.0592 0.0000 20.0060 263 42.0470 +C3H6 addition of a propyl group
  15.0234 32.9776 210.0592 0.0000 0.0000 258 43.9495 Cl -> Br Chlorine to Bromine substitution
51   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 210.0592 0.0000 20.0060 230 79.9568 +SO3 Sulfate ester formation
  0.0000 0.0000 210.0592 0.0000 0.0000 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, but SF5 to SF3   163.0303 +C5H9NO3S Acetylcysteine addition
100  16  2  0 176.0321 +C6H8O6 Glucuronidation
100  13  10  1 0.84 24 CH3 HS C8H10N4OS H2O HF C9H17N4O2S2F 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  17  6  1 0.58 24 CH3 HS C13H7N2F H2O HF C14H14N2OSF2 307.0838 +C10H17N3O6S Glutathione addition
100  17  6  1 0.68 9 CH3 HS C14H11P H2O HF C15H18OSPF 323.0787 +C10H17N3O7S Oxidation + Glutathione addition