Mass Formula Description
27.9948 42.0104 56.026 58.0419 155.0251 1 3 2 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 27.9948 42.0104 56.026 0 0 1 3 2 4 5 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 42.0104 56.026 0 0 1 3 2 5 4 2 -43.9495 Br -> Cl Bromine to chlorine
17 54.0106 0.0000 0 0 0 0 0 1 3 2 5 4 3 -42.0470 -C3H6 Depropylation
18 56.0262 56.0260 0 0 0 0 0 1 4 2 3 5 3 -42.0106 -C2H2O Deacetylation
100 58.0419 58.0419 0 0 0 0 0 1 4 2 5 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
20 68.0262 0.0000 27.9948 0 56.026 0 0 2 4 3 1 5 2 -28.0313 -C2H4 loss of ethylene
41 80.0262 0.0000 0 0 0 0 0 2 5 3 1 4 3 -17.9661 Cl -> OH substitution of OH for Cl
14 84.0211 84.0208 0 0 0 0 0 3 1 2 4 5 2 -15.9949 -O Reduction
17 94.0419 0.0000 0 0 0 58.0419 0 3 1 2 4 5 3 -14.0157 -CH2 Demethylation
17 96.0212 0.0000 0 0 56.026 0 0 -2.0157 -H2 Dehydrogenation
11 98.0004 0.0000 0 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
10 98.0368 98.0364 2.0157 +H2 Hydrogenation
11 126.0318 126.0312 4.0313 +2H2 2x Hydrogenation
0 339.0988 339.0982 CO C2H2O C3H4O C3H6O C3H9NO4S C12H21NO8S 0.12 117 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
  27.9948 56.0260 42.0104 58.0419 155.0251 339 31.9898 +O2 2x Oxidation
  27.9948 56.0260 42.0104 0.0000 0.0000 126 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 56.0260 42.0104 0.0000 0.0000 98 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
37   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)
  27.9948 56.0260 0.0000 0.0000 0.0000 84 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 0.0000 0.0000 0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 30   0.0000 0.0000 0.0000 58.0419 0.0000 58 90.0470 C7H6 Benzyl group addition
  0.0000 56.0260 0.0000 0.0000 0.0000 56 107.0041 +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  14  7  1 176.0321 +C6H8O6 Glucuronidation
100  15  7  1 0.12 117 CO C3H4O C2H2O C3H6O C3H9NO4S C12H21NO8S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition