Mass Formula Description
42.0106 45.0215 52.0313 65.0265 241.0885 1 3 2 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 45.0215 0 65.0265 0 1 3 2 5 4 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 4 2 3 5 2 -43.9495 Br -> Cl Bromine to chlorine
13 51.0109 0.0000 0 0 0 0 0 1 4 2 5 3 2 -42.0470 -C3H6 Depropylation
23 52.0313 52.0313 0 0 0 0 0 1 5 2 3 4 3 -42.0106 -C2H2O Deacetylation
12 54.0470 0.0000 42.0106 0 52.0313 0 0 1 5 2 4 3 2 -29.9742 NO2 -> NH2 N-reduction (nitro group)
46 65.0265 65.0265 0 0 0 0 0 2 3 1 4 5 2 -28.0313 -C2H4 loss of ethylene
7 82.0782 0.0000 0 0 0 0 0 2 3 1 5 4 3 -17.9661 Cl -> OH substitution of OH for Cl
16 90.0470 0.0000 0 0 0 65.0265 0 2 4 1 3 5 2 -15.9949 -O Reduction
59 94.0419 94.0419 0 0 0 0 0 2 4 1 5 3 2 -14.0157 -CH2 Demethylation
84 102.0470 0.0000 0 0 52.0313 0 0 -2.0157 -H2 Dehydrogenation
7 103.0548 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
24 104.0375 0.0000 2.0157 +H2 Hydrogenation
100 110.0480 110.0480 4.0313 +2H2 2x Hydrogenation
0 445.1784 445.1784 C2H2O CH3NO C4H4 C4H3N C10H15N3O2S C21H27N5O4S 0.05 640 13.9793 CH2OH -> COOH Oxidation of alcohols
14.0157 +CH2 Methylation
15.9949 +O Oxidation
18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments 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
  42.0106 52.0313 45.0215 65.0265 241.0885 445 31.9898 +O2 2x Oxidation
  0.0000 0.0000 45.0215 65.0265 0.0000 110 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
30   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  42.0106 52.0313 0.0000 0.0000 0.0000 94 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 0.0000 0.0000 0 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 65.0265 0.0000 65 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 10   0.0000 0.0000 0.0000 0.0000 0.0000 0 90.0470 C7H6 Benzyl group addition
  0.0000 52.0313 0.0000 0.0000 0.0000 52 107.0041 +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 Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  26  8  2 176.0321 +C6H8O6 Glucuronidation
100  26  9  2 0.05 640 C2H2O C4H4 CH3NO C4H3N C10H15N3O2S C21H27N5O4S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition