Mass Formula Description
70.042 70.042 88.0526 95.076 176.1046 5 4 3 2 1 1 4 -90.0470 -C7H6 Benzyl loss
Relative Neutralized Sum of 70.042 0 88.0526 95.076 176.1046 1 -56.0626 -C4H8 Loss of butylene
Intensities Fragment Masses Subfragments 70.042 70.042 0 95.076 176.1046 -43.9495 Br -> Cl Bromine to chlorine
0.0000 0 70.042 0 95.076 176.1046 -42.0470 -C3H6 Depropylation
7 139.1014 0.0000 0 0 0 0 0 -42.0106 -C2H2O Deacetylation
87 165.1168 165.1180 70.042 70.042 88.0526 95.076 0 -29.9742 NO2 -> NH2 N-reduction (nitro group)
14 183.1276 183.1286 0 70.042 88.0526 95.076 0 -28.0313 -C2H4 loss of ethylene
35 235.1585 235.1600 70.042 70.042 0 95.076 0 -17.9661 Cl -> OH substitution of OH for Cl
47 253.1687 253.1706 0 0 88.0526 95.076 0 -15.9949 -O Reduction
21 323.2105 323.2126 0 70.042 0 95.076 0 -14.0157 -CH2 Demethylation
2 339.2060 0.0000 0 0 0 0 0 -2.0157 -H2 Dehydrogenation
78 341.2216 341.2226 -1.0316 CH4N -> CHO Oxidative Deamination
100 411.2627 411.2646 2.0157 +H2 Hydrogenation
9 429.2727 429.2752 4.0313 +2H2 2x Hydrogenation
0 499.3151 499.3172 C4H6O C4H6O C4H8O2 C6H9N C8H16O4 C26H45NO8 78 78 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 Fragments 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
  176.1046 95.0760 88.0526 70.0420 70.0420 499 31.9898 +O2 2x Oxidation
  176.1046 95.0760 88.0526 0.0000 70.0420 429 42.0106 +C2H2O Acetylation (DMAc solvent)
Partition Score   176.1046 95.0760 0.0000 70.0420 70.0420 411 42.0470 +C3H6 addition of a propyl group
  176.1046 95.0760 0.0000 70.0420 0.0000 341 43.9495 Cl -> Br Chlorine to Bromine substitution
89   0.0000 0.0000 0.0000 0.0000 0.0000 0 57.0215 C2H3NO Glycine conjugate formation
  0.0000 95.0760 88.0526 70.0420 70.0420 323 69.0578 OH -> C4H8NO amidation with morpholine (NMM solvent)
  0.0000 95.0760 88.0526 70.0420 0.0000 253 79.9568 +SO3 Sulfate ester formation
  0.0000 95.0760 0.0000 70.0420 70.0420 235 79.9663 +PO3H Phosphate ester formation
subfragments 5   0.0000 95.0760 88.0526 0.0000 0.0000 183 86.0368 +C4H6O2 butyrolactone addition (NMP solvent)
  0.0000 95.0760 0.0000 70.0420 0.0000 165 90.0470 C7H6 Benzyl group addition
  0.0000 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   163.0303 +C5H9NO3S Acetylcysteine addition
100  29  6  1 176.0321 +C6H8O6 Glucuronidation
100  29  6  1 78 78 C8H16O4 C6H9N C4H8O2 C4H6O C4H6O C26H45NO8 192.0270 +C6H8O7 Oxidation + Glucuronidation
307.0838 +C10H17N3O6S Glutathione addition
323.0787 +C10H17N3O7S Oxidation + Glutathione addition