Mass Formula Description
27.995 73.0146 119.0732 131.0936 204.0892 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 0 12 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 0 0 0 0 0 -43.9495 Br -> Cl Bromine to chlorine
7 119.0743 119.0732 27.995 73.0146 119.0732 0 204.0892 -42.0470 -C3H6 Depropylation
15 204.0898 204.0892 0 73.0146 119.0732 0 204.0892 -42.0106 -C2H2O Deacetylation
7 220.0842 220.0828 0 0 0 131.0936 204.0892 -29.9742 NO2 -> NH2 N-reduction (nitro group)
9 261.1101 0.0000 27.995 0 119.0732 131.0936 0 -28.0313 -C2H4 loss of ethylene
35 277.1045 277.1038 0 73.0146 0 0 204.0892 -17.9661 Cl -> OH substitution of OH for Cl
21 278.1615 278.1618 0 0 0 0 0 -15.9949 -O Reduction
11 335.1842 335.1828 27.995 73.0146 119.0732 0 0 -14.0157 -CH2 Demethylation
100 396.1771 396.1770 0 0 0 0 204.0892 -2.0157 -H2 Dehydrogenation
53 424.1725 424.1720 0 0 119.0732 0 0 -1.0316 CH4N -> CHO Oxidative Deamination
9 509.2625 0.0000 2.0157 +H2 Hydrogenation
9 537.2569 0.0000 4.0313 +2H2 2x Hydrogenation
0 555.2656 555.2656 CO C2H3NO2 C8H9N C6H13NO2 C11H12N2O2 C28H37N5O7 0.79 66 13.9793 CH2OH -> COOH Oxidation of alcohols
CO C2H3NO2 C3H9N3O2 C6H13NO2 C11H12N2O2 C23H37N7O9 1.46 18 14.0157 +CH2 Methylation
CO C2H3NO2 C3H9N3O2 C6H13NO2 C16H12 C28H37N5O7 2.26 12 15.9949 +O Oxidation
CO C2H3NO2 C3H9N3O2 C6H13NO2 C8H16N2O2S C20H41N7O9S 2.14 12 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CO C2H3NO2 C8H9N C6H13NO2 C6H12N4O4 C23H37N7O9 1.31 8 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CO C2H3NO2 C8H9N C6H13NO2 C9H17O3P C26H42N3O8P 1.11 8 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CO C2H3NO2 C3H9N3O2 C6H13NO2 C6H12N4O4 C18H37N9O11 1.98 5 29.9742 CH3 -> COOH Methyl group oxidation to acid
  27.9950 73.0146 119.0732 131.0936 204.0892 555 CO C2H3NO2 C5H13NS C6H13NO2 C6H12N4O4 C20H41N7O9S 1.99 5 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CO C2H3NO2 C3H9N3O2 C6H13NO2 C9H17O3P C21H42N5O10P 1.78 5 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 CO C2H3NO2 C8H9N C6H13NO2 C7H8N8 C24H33N11O5 1.01 3 42.0470 +C3H6 addition of a propyl group
  27.9950 73.0146 119.0732 0.0000 204.0892 424 CO C2H3NO2 C3H9N3O2 C6H13NO2 C7H8N8 C19H33N13O7 1.68 2 43.9495 Cl -> Br Chlorine to Bromine substitution
86   0.0000 73.0146 119.0732 0.0000 204.0892 396 CO C2H3NO2 C5H13NS C6H13NO2 C7H8N8 C21H37N11O5S 1.69 2 57.0215 C2H3NO Glycine conjugate formation
  0.0000 0.0000 0.0000 131.0936 204.0892 335 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  27.9950 0.0000 119.0732 131.0936 0.0000 278 79.9568 +SO3 Sulfate ester formation
  0.0000 73.0146 0.0000 0.0000 204.0892 277 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)
  27.9950 73.0146 119.0732 0.0000 0.0000 220 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000 204.0892 204 107.0041 +C2H5NO2S Taurine Conjugation
  0.0000 0.0000 119.0732 0.0000 0.0000 119 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Avg SubFrag MassError Relative Feasibility No Alignment Assigned   163.0303 +C5H9NO3S Acetylcysteine addition
100  33  6  1 176.0321 +C6H8O6 Glucuronidation
100  33  6  1 0.79 66 CO C2H3NO2 C8H9N C6H13NO2 C11H12N2O2 C28H37N5O7 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  28  6  1 1.46 18 CO C2H3NO2 C3H9N3O2 C6H13NO2 C11H12N2O2 C23H37N7O9 307.0838 +C10H17N3O6S Glutathione addition
100  33  6  1 2.26 12 CO C2H3NO2 C3H9N3O2 C6H13NO2 C16H12 C28H37N5O7 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  26  10  2 2.14 12 CO C2H3NO2 C3H9N3O2 C6H13NO2 C8H16N2O2S C20H41N7O9S
100  28  6  1 1.31 8 CO C2H3NO2 C8H9N C6H13NO2 C6H12N4O4 C23H37N7O9
100  30  6  1 1.11 8 CO C2H3NO2 C8H9N C6H13NO2 C9H17O3P C26H42N3O8P
100  23  5  1 1.98 5 CO C2H3NO2 C3H9N3O2 C6H13NO2 C6H12N4O4 C18H37N9O11
100  26  9  2 1.99 5 CO C2H3NO2 C5H13NS C6H13NO2 C6H12N4O4 C20H41N7O9S
100  26  5  1 1.78 5 CO C2H3NO2 C3H9N3O2 C6H13NO2 C9H17O3P C21H42N5O10P
100  30  6  1 1.01 3 CO C2H3NO2 C8H9N C6H13NO2 C7H8N8 C24H33N11O5
100  26  5  1 1.68 2 CO C2H3NO2 C3H9N3O2 C6H13NO2 C7H8N8 C19H33N13O7
100  28  9  2 1.69 2 CO C2H3NO2 C5H13NS C6H13NO2 C7H8N8 C21H37N11O5S