Mass Formula Description
27.995 85.016 119.0732 131.0936 192.0886 1 2 3 4 5 1 88 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of
0 0 0 0 0 11 -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 85.016 119.0732 0 192.0886 -42.0470 -C3H6 Depropylation
15 204.0898 204.0892 0 85.016 119.0732 0 192.0886 -42.0106 -C2H2O Deacetylation
7 220.0842 220.0836 0 85.016 119.0732 131.0936 0 -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 277.1046 0 85.016 0 0 192.0886 -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 0 0 0 192.0886 -14.0157 -CH2 Demethylation
100 396.1771 396.1778 0 85.016 119.0732 0 0 -2.0157 -H2 Dehydrogenation
53 424.1725 424.1728 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 555.2664 CO C3H3NO2 C8H9N C6H13NO2 C10H12N2O2 C28H37N5O7 0.63 85 13.9793 CH2OH -> COOH Oxidation of alcohols
CO C3H3NO2 C3H9N3O2 C6H13NO2 C10H12N2O2 C23H37N7O9 1.30 20 14.0157 +CH2 Methylation
CO C3H3NO2 C3H9N3O2 C6H13NO2 C7H16N2O2S C20H41N7O9S 1.98 13 15.9949 +O Oxidation
CO C3H3NO2 C8H9N C6H13NO2 C8H17O3P C26H42N3O8P 0.95 11 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of SubFragments CO C3H3NO2 C8H9N C6H13NO2 C5H12N4O4 C23H37N7O9 0.91 8 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 CO C3H3NO2 C3H9N3O2 C6H13NO2 C8H17O3P C21H42N5O10P 1.62 6 28.0313 +C2H4 addition of ethyl 
Delta
 
          S CO C3H3NO2 C8H9N C6H13NO2 C6H8N8 C24H33N11O5 0.61 5 29.9742 CH3 -> COOH Methyl group oxidation to acid
  27.9950 85.0160 119.0732 131.0936 192.0886 555 CO C3H3NO2 C3H9N3O2 C6H13NO2 C5H12N4O4 C18H37N9O11 1.58 4 31.9898 +O2 2x Oxidation
  0.0000 0.0000 0.0000 0.0000 0.0000 0 CO C3H3NO2 C5H13NS C6H13NO2 C5H12N4O4 C20H41N7O9S 1.59 4 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   0.0000 0.0000 0.0000 0.0000 0.0000 0 CO C3H3NO2 C3H9N3O2 C6H13NO2 C6H8N8 C19H33N13O7 1.28 2 42.0470 +C3H6 addition of a propyl group
  27.9950 85.0160 119.0732 0.0000 192.0886 424 CO C3H3NO2 C5H13NS C6H13NO2 C6H8N8 C21H37N11O5S 1.29 2 43.9495 Cl -> Br Chlorine to Bromine substitution
82   0.0000 85.0160 119.0732 0.0000 192.0886 396 57.0215 C2H3NO Glycine conjugate formation
  0.0000 85.0160 119.0732 131.0936 0.0000 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 85.0160 0.0000 0.0000 192.0886 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 0.0000 0.0000 0.0000 192.0886 220 90.0470 C7H6 Benzyl group addition
  0.0000 85.0160 119.0732 0.0000 0.0000 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 0.63 85 CO C3H3NO2 C8H9N C6H13NO2 C10H12N2O2 C28H37N5O7 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  28  6  1 1.30 20 CO C3H3NO2 C3H9N3O2 C6H13NO2 C10H12N2O2 C23H37N7O9 307.0838 +C10H17N3O6S Glutathione addition
100  26  10  2 1.98 13 CO C3H3NO2 C3H9N3O2 C6H13NO2 C7H16N2O2S C20H41N7O9S 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  30  6  1 0.95 11 CO C3H3NO2 C8H9N C6H13NO2 C8H17O3P C26H42N3O8P
100  28  6  1 0.91 8 CO C3H3NO2 C8H9N C6H13NO2 C5H12N4O4 C23H37N7O9
100  26  5  1 1.62 6 CO C3H3NO2 C3H9N3O2 C6H13NO2 C8H17O3P C21H42N5O10P
100  30  5  1 0.61 5 CO C3H3NO2 C8H9N C6H13NO2 C6H8N8 C24H33N11O5
100  24  5  1 1.58 4 CO C3H3NO2 C3H9N3O2 C6H13NO2 C5H12N4O4 C18H37N9O11
100  26  9  2 1.59 4 CO C3H3NO2 C5H13NS C6H13NO2 C5H12N4O4 C20H41N7O9S
100  26  5  1 1.28 2 CO C3H3NO2 C3H9N3O2 C6H13NO2 C6H8N8 C19H33N13O7
100  28  9  2 1.29 2 CO C3H3NO2 C5H13NS C6H13NO2 C6H8N8 C21H37N11O5S