Mass Formula Description
55.0422 56.0626 57.0214 73.0526 74.978 1 3 2 5 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 0 0 0 0 1 4 2 5 3 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 55.0422 0 57.0214 0 74.978 1 4 2 5 3 3 -43.9495 Br -> Cl Bromine to chlorine
29 55.0422 55.0422 0 0 0 0 0 1 5 2 3 4 3 -42.0470 -C3H6 Depropylation
21 56.0626 56.0626 0 0 0 0 0 1 5 2 4 3 2 -42.0106 -C2H2O Deacetylation
100 73.0527 73.0526 0 0 0 0 0 1 5 2 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
4 85.0527 0.0000 0 0 0 0 0 2 1 3 4 5 3 -28.0313 -C2H4 loss of ethylene
18 112.0636 112.0636 55.0422 0 57.0214 0 0 2 1 3 5 4 2 -17.9661 Cl -> OH substitution of OH for Cl
23 143.0154 0.0000 0 0 0 0 0 2 1 3 5 4 3 -15.9949 -O Reduction
7 144.0358 0.0000 0 0 0 73.0526 0 2 1 4 5 3 3 -14.0157 -CH2 Demethylation
2 158.0150 0.0000 0 56.0626 0 0 0 -2.0157 -H2 Dehydrogenation
3 171.0466 0.0000 55.0422 0 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
41 187.0416 187.0416 2.0157 +H2 Hydrogenation
15 243.0679 0.0000 4.0313 +2H2 2x Hydrogenation
0 316.1569 316.1568 C3H5N C4H8 C2H3NO C3H7NO CHNOS C13H24N4O3S 0.08 213 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
  55.0422 57.0214 56.0626 74.9780 73.0526 316 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   55.0422 57.0214 0.0000 74.9780 0.0000 187 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
76   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 0.0000 0.0000 0.0000 0 79.9568 +SO3 Sulfate ester formation
  55.0422 57.0214 0.0000 0.0000 0.0000 112 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 2   0.0000 0.0000 0.0000 0.0000 73.0526 73 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 56.0626 0.0000 0.0000 56 107.0041 +C2H5NO2S Taurine Conjugation
  55.0422 0.0000 0.0000 0.0000 0.0000 55 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  17  6  1 176.0321 +C6H8O6 Glucuronidation
100  16  6  1 0.08 213 C3H5N C2H3NO C4H8 CHNOS C3H7NO C13H24N4O3S 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition