Mass Formula Description
70.042 88.0526 165.1176 176.1046 4 3 2 1 3 1 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 0 88.0526 165.1176 176.1046 7 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 70.042 0 165.1176 176.1046 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 0 165.1176 176.1046 -42.0470 -C3H6 Depropylation
7 139.1014 0.0000 0 0 0 0 -42.0106 -C2H2O Deacetylation
87 165.1168 165.1176 70.042 88.0526 165.1176 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
14 183.1276 0.0000 0 88.0526 165.1176 0 -28.0313 -C2H4 loss of ethylene
35 235.1585 235.1596 70.042 0 165.1176 0 -17.9661 Cl -> OH substitution of OH for Cl
47 253.1687 253.1702 0 0 0 0 -15.9949 -O Reduction
21 323.2105 323.2122 0 0 165.1176 0 -14.0157 -CH2 Demethylation
2 339.2060 0.0000 0 0 0 0 -2.0157 -H2 Dehydrogenation
78 341.2216 341.2222 -1.0316 CH4N -> CHO Oxidative Deamination
100 411.2627 411.2642 2.0157 +H2 Hydrogenation
9 429.2727 429.2748 4.0313 +2H2 2x Hydrogenation
0 499.3151 499.3168 C4H6O C4H8O2 C7H16NO2F C8H16O4 C23H46NO9F C4H6O C4H8O2 C7H16NO2F C8H16O4 94 88 13.9793 CH2OH -> COOH Oxidation of alcohols
C4H6O C4H8O2 C10H15NO C8H16O4 C26H45NO8 C4H6O C4H8O2 C10H15NO C8H16O4 82 82 14.0157 +CH2 Methylation
C4H6O C4H8O2 C7H16NO2F C9H17SF C24H47NO5SF2 C4H6O C4H8O2 C7H16NO2F C9H17SF 85 78 15.9949 +O Oxidation
C4H6O C4H8O2 C7H16NO2F C9H12N4 C24H42N5O5F C4H6O C4H8O2 C7H16NO2F C9H12N4 79 76 18.0106 +H2O Hydrolysis of cyclic amides and esters
Alignment of Fragments C2H4N3 C4H8O2 C7H16NO2F C6H14N3O3 C19H42N7O7F C2H4N3 C4H8O2 C7H16NO2F C6H14N3O3 73 62 27.9949 RNH2 -> RNH-HC=O Formylation (DMF solvent)
SubFrag 1 SubFrag 2 SubFrag 3 SubFrag 4 SubFrag 5 C4H6O C2H6N3O C7H16NO2F C6H14N3O3 C19H42N7O7F C4H6O C2H6N3O C7H16NO2F C6H14N3O3 73 62 28.0313 +C2H4 addition of ethyl 
Delta
 
          S C4H6O C4H8O2 C10H15NO C9H17SF C27H46NO4SF C4H6O C4H8O2 C10H15NO C9H17SF 73 62 29.9742 CH3 -> COOH Methyl group oxidation to acid
  176.1046 165.1176 88.0526 70.0420   499 31.9898 +O2 2x Oxidation
  176.1046 165.1176 88.0526 0.0000   429 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   176.1046 165.1176 0.0000 70.0420   411 42.0470 +C3H6 addition of a propyl group
  176.1046 165.1176 0.0000 0.0000   341 43.9495 Cl -> Br Chlorine to Bromine substitution
102   0.0000 0.0000 0.0000 0.0000   0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 165.1176 88.0526 70.0420   323 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 165.1176 88.0526 0.0000   253 79.9568 +SO3 Sulfate ester formation
  0.0000 165.1176 0.0000 70.0420   235 79.9663 +PO3H Phosphate ester formation
subfragments 4   0.0000 0.0000 0.0000 0.0000   0 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 165.1176 0.0000 0.0000   165 90.0470 C7H6 Benzyl group addition
  0.0000 0.0000 0.0000 0.0000   0 107.0041 +C2H5NO2S Taurine Conjugation
            0 162.0164 +C5H6O6 Demethylation + Glucuronidation
Isotope Ratios Mass Accuracy Score Overall Elemental Match All Connected to White SubFragment   163.0303 +C5H9NO3S Acetylcysteine addition
100  29  6  1 176.0321 +C6H8O6 Glucuronidation
100  26  5  1 94 88 C8H16O4 C7H16NO2F C4H8O2 C4H6O C23H46NO9F 192.0270 +C6H8O7 Oxidation + Glucuronidation
100  29  6  1 82 82 C8H16O4 C10H15NO C4H8O2 C4H6O C26H45NO8 307.0838 +C10H17N3O6S Glutathione addition
100  28  9  2 85 78 C9H17SF C7H16NO2F C4H8O2 C4H6O C24H47NO5SF2 323.0787 +C10H17N3O7S Oxidation + Glutathione addition
100  28  5  1 79 76 C9H12N4 C7H16NO2F C4H8O2 C4H6O C24H42N5O5F
100  24  4  1 73 62 C6H14N3O3 C7H16NO2F C4H8O2 C2H4N3 C19H42N7O7F
100  24  4  1 73 62 C6H14N3O3 C7H16NO2F C2H6N3O C4H6O C19H42N7O7F
100  31  10  2 73 62 C9H17SF C10H15NO C4H8O2 C4H6O C27H46NO4SF