Mass Formula Description
38.0156 57.0578 74.0734 84.0577 104.0263 1 2 3 4 5 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 57.0578 0 84.0577 0 1 2 4 3 5 1 2 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 1 2 4 3 5 3 -43.9495 Br -> Cl Bromine to chlorine
27 57.0579 57.0578 0 0 0 0 0 1 2 5 3 4 2 -42.0470 -C3H6 Depropylation
21 67.0422 0.0000 0 0 0 0 104.0263 1 2 5 3 4 3 -42.0106 -C2H2O Deacetylation
21 68.0262 0.0000 0 0 0 0 0 1 2 5 4 3 3 -29.9742 NO2 -> NH2 N-reduction (nitro group)
78 71.0735 0.0000 38.0156 57.0578 0 0 0 2 3 1 4 5 2 -28.0313 -C2H4 loss of ethylene
22 93.0579 0.0000 0 0 0 0 0 2 3 1 5 4 3 -17.9661 Cl -> OH substitution of OH for Cl
23 95.0736 95.0734 0 0 0 0 0 3 2 1 4 5 3 -15.9949 -O Reduction
51 96.0212 0.0000 0 0 0 0 0 3 2 4 1 5 2 -14.0157 -CH2 Demethylation
58 104.0263 104.0263 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
26 106.0420 0.0000 0 57.0578 0 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
23 123.1049 0.0000 2.0157 +H2 Hydrogenation
100 141.1156 141.1155 4.0313 +2H2 2x Hydrogenation
0 357.2304 357.2308 C3H2 C3H7N C4H10O C5H8O C7H4O C22H31NO3 0.13 578 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
  38.0156 57.0578 74.0734 84.0577 104.0263 357 31.9898 +O2 2x Oxidation
  0.0000 57.0578 0.0000 84.0577 0.0000 141 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
42   0.0000 0.0000 0.0000 0.0000 104.0263 104 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)
  38.0156 57.0578 0.0000 0.0000 0.0000 95 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 2   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 57.0578 0.0000 0.0000 0.0000 57 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  25  3  0 176.0321 +C6H8O6 Glucuronidation
100  25  3  0 0.13 578 C3H2 C3H7N C4H10O C5H8O C7H4O C22H31NO3 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition