Zborník príspevkov z vedeckej konferencie - Department of ...

Figure 7 present MS and MS/MS spectrum of potential metabolite M4. The dominant peak m/z 397.1500 can be seen in
the MS spectrum, which corresponds to the mass of hydroxyibuprofen glucuronide [M-H] - ion (theoretical value
m/z 397.1504). The difference between the measured and theoretical m/z values is 0.4 mDa (1.0 ppm) what is very good
value for calibrated TOF analyzer. The ion m/z 397.1500 was selected as a precursor for obtaining MS/MS spectrum where
m/z 193.0365 ion is dominating. The presence of this ion in the MS/MS spectrum suggests that the ion m/z 397.1500 must
have glucuronic acid implemented in its structure and the fragmentation of M4 metabolite is occuring with higher probability
at the carboxyl group. The peaks corresponding to the ions m/z 221.1175 (hydroxyibuprofen) and m/z 175.0253
(glucuronide) can also be seen in MS/MS spectrum. Based on these facts, we can say that the metabolite M4 is
hydroxyibuprofen glucuronide.
8.0
7.0
6.0
5.0
4.0
3.0
2.0
Inten.(x1,000,000)
343.0862(1)
[M-H] -
397.1500(1)
1.0
0.0
112.9881
201.1143
243.1225
304.1204
387.1676
495.1250
50 100 150 200 250 300 350 400 450 500 550 600 650 700 750 m/z
1.2
1.1
1.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
Inten.(x1,000,000)
glucuronide
193.0365
M1
C
H 3
OH
CH 3
MS
hydroxyibuprofen glucuronide
MS/MS
0.2
0.1
0.0
157.0142 221.1175
193.035
50 100 150 200 250 300 350 400 450 500 550 600 650 700 750 m/z
Fig 7: MS (upper) and MS/MS (lower) spectrum of metabolite M4 in negative ionization mode. Ion m/z 397.1500 was taken
for MS/MS analysis.
Zborník príspevkov
z 18. medzinárodnej vedeckej konferencie
"Analytické metódy a zdravie loveka", ISBN 978-80-969435-7-9
- 141 -
M1
CH 3
O
O
HO
O
OH
O
OH
OH
glucuronide
hotel Falkensteiner, Bratislava
11. - 14. 10. 2010