Mass Formula Description
27.995 101.0092 119.0732 131.0936 176.0946 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 0 16 -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 27.995 101.0092 119.0732 0 176.0946 -42.0470 -C3H6 Depropylation
15 204.0898 204.0896 0 101.0092 119.0732 0 176.0946 -42.0106 -C2H2O Deacetylation
7 220.0842 220.0824 27.995 0 0 131.0936 176.0946 -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 0 101.0092 0 0 176.0946 -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 335.1832 0 101.0092 119.0732 0 0 -14.0157 -CH2 Demethylation
100 396.1771 396.1770 27.995 0 0 0 176.0946 -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 C3H3NO3 C8H9N C6H13NO2 C10H12N2O C28H37N5O7 0.79 43 13.9793 CH2OH -> COOH Oxidation of alcohols
CO C2H3N3S C8H9N C6H13NO2 C10H12N2O C27H37N7O4S 1.24 24 14.0157 +CH2 Methylation
CO C3H3NO3 C3H9N3O2 C6H13NO2 C10H12N2O C23H37N7O9 1.46 18 15.9949 +O Oxidation
CO C2H3N3S C8H9N C6H13NO2 C7H16N2OS C24H41N7O4S2 1.92 16 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CO C2H3N3S C5H13NS C6H13NO2 C10H12N2O C24H41N7O4S2 1.92 16 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CO C3H3NO3 C3H9N3O2 C6H13NO2 C7H16N2OS C20H41N7O9S 2.14 12 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CO C3H3NO3 C8H9N C6H13NO2 C5H12N4O3 C23H37N7O9 1.43 11 29.9742 CH3 -> COOH Methyl group oxidation to acid
  27.9950 101.0092 119.0732 131.0936 176.0946 555 CO C2H3N3S C3H9N3O2 C6H13NO2 C7H16N2OS C19H41N9O6S2 2.59 10 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CO C3H3NO3 C8H9N C6H13NO2 C8H17O2P C26H42N3O8P 1.11 9 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 CO C3H3NO3 C3H9N3O2 C6H13NO2 C5H12N4O3 C18H37N9O11 2.10 7 42.0470 +C3H6 addition of a propyl group
  27.9950 101.0092 119.0732 0.0000 176.0946 424 CO C3H3NO3 C5H13NS C6H13NO2 C5H12N4O3 C20H41N7O9S 2.11 7 43.9495 Cl -> Br Chlorine to Bromine substitution
83   0.0000 101.0092 119.0732 0.0000 176.0946 396 CO C2H3N3S C5H13NS C6H13NO2 C5H12N4O3 C19H41N9O6S2 2.56 6 57.0215 C2H3NO Glycine conjugate formation
  27.9950 0.0000 0.0000 131.0936 176.0946 335 CO C3H3NO3 C3H9N3O2 C6H13NO2 C8H17O2P C21H42N5O10P 1.78 6 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  27.9950 0.0000 119.0732 131.0936 0.0000 278 CO C2H3N3S C8H9N C6H13NO2 C8H17O2P C25H42N5O5SP 1.56 6 79.9568 +SO3 Sulfate ester formation
  0.0000 101.0092 0.0000 0.0000 176.0946 277 CO C2H3N3S C3H9N3O2 C6H13NO2 C8H17O2P C20H42N7O7SP 2.23 4 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 0.0000 0.0000 0.0000 0.0000 0 CO C2H3N3S C5H13NS C6H13NO2 C8H17O2P C22H46N5O5S2P 2.24 4 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 101.0092 119.0732 0.0000 0.0000 220 90.0470 C7H6 Benzyl group addition
  27.9950 0.0000 0.0000 0.0000 176.0946 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  7  1 0.79 43 CO C3H3NO3 C8H9N C6H13NO2 C10H12N2O C28H37N5O7 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  33  11  2 1.24 24 CO C2H3N3S C8H9N C6H13NO2 C10H12N2O C27H37N7O4S 307.0838 +C10H17N3O6S Glutathione addition
100  28  6  1 1.46 18 CO C3H3NO3 C3H9N3O2 C6H13NO2 C10H12N2O C23H37N7O9 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  31  14  3 1.92 16 CO C2H3N3S C8H9N C6H13NO2 C7H16N2OS C24H41N7O4S2
100  31  14  3 1.92 16 CO C2H3N3S C5H13NS C6H13NO2 C10H12N2O C24H41N7O4S2
100  26  10  2 2.14 12 CO C3H3NO3 C3H9N3O2 C6H13NO2 C7H16N2OS C20H41N7O9S
100  28  6  1 1.43 11 CO C3H3NO3 C8H9N C6H13NO2 C5H12N4O3 C23H37N7O9
100  26  14  3 2.59 10 CO C2H3N3S C3H9N3O2 C6H13NO2 C7H16N2OS C19H41N9O6S2
100  30  6  1 1.11 9 CO C3H3NO3 C8H9N C6H13NO2 C8H17O2P C26H42N3O8P
100  23  5  1 2.10 7 CO C3H3NO3 C3H9N3O2 C6H13NO2 C5H12N4O3 C18H37N9O11
100  26  10  2 2.11 7 CO C3H3NO3 C5H13NS C6H13NO2 C5H12N4O3 C20H41N7O9S
100  26  13  3 2.56 6 CO C2H3N3S C5H13NS C6H13NO2 C5H12N4O3 C19H41N9O6S2
100  25  5  1 1.78 6 CO C3H3NO3 C3H9N3O2 C6H13NO2 C8H17O2P C21H42N5O10P
100  30  10  2 1.56 6 CO C2H3N3S C8H9N C6H13NO2 C8H17O2P C25H42N5O5SP
100  26  9  2 2.23 4 CO C2H3N3S C3H9N3O2 C6H13NO2 C8H17O2P C20H42N7O7SP
100  28  14  3 2.24 4 CO C2H3N3S C5H13NS C6H13NO2 C8H17O2P C22H46N5O5S2P