Mass Formula Description
26.0154 30.0104 40.0312 124.0522 138.068 2 1 5 3 4 1 77 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 26.0154 0 40.0312 124.0522 138.068 2 1 5 4 3 1 3 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 2 5 1 3 4 3 -43.9495 Br -> Cl Bromine to chlorine
100 124.0525 124.0522 0 0 0 0 0 2 5 1 4 3 3 -42.0470 -C3H6 Depropylation
21 126.0682 0.0000 0 0 0 0 0 2 5 3 1 4 3 -42.0106 -C2H2O Deacetylation
20 137.0603 0.0000 26.0154 0 0 0 138.068 2 5 4 3 1 4 -29.9742 NO2 -> NH2 N-reduction (nitro group)
52 138.0681 138.0680 0 0 0 0 0 3 1 4 2 5 3 -28.0313 -C2H4 loss of ethylene
76 150.0681 150.0676 26.0154 0 0 124.0522 0 3 1 4 5 2 3 -17.9661 Cl -> OH substitution of OH for Cl
26 152.0838 0.0000 0 0 0 0 138.068 3 1 5 2 4 2 -15.9949 -O Reduction
24 164.0838 164.0834 0 0 0 0 0 3 1 5 4 2 2 -14.0157 -CH2 Demethylation
18 271.1337 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
62 286.1570 0.0000 0 0 0 124.0522 0 -1.0316 CH4N -> CHO Oxidative Deamination
20 325.1444 0.0000 2.0157 +H2 Hydrogenation
49 328.1673 328.1668 4.0313 +2H2 2x Hydrogenation
0 358.1780 358.1772 C2H2 CH2O C3H4 C7H8O2 C8H10O2 C21H26O5 0.16 406 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
  30.0104 26.0154 124.0522 138.0680 40.0312 358 31.9898 +O2 2x Oxidation
  0.0000 26.0154 124.0522 138.0680 40.0312 328 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
57   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 26.0154 0.0000 138.0680 0.0000 164 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 26.0154 124.0522 0.0000 0.0000 150 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 138.0680 0.0000 138 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
partition number 1   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 124.0522 0.0000 0.0000 124 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility Many Alignments Possible   163.0303 +C5H9NO3S Acetylcysteine addition
100  23  4  0 176.0321 +C6H8O6 Glucuronidation
100  23  4  0 0.16 406 CH2O C2H2 C7H8O2 C8H10O2 C3H4 C21H26O5 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition