Page 7 - Shimadzu DPiMS QT

Sequence for Qualitative Analysis via MS and MS/MS

A qualitative analysis was performed on a whole blood sample mixed with trazodone (500 ng/mL). A cycle of
MS and MS/MS measurements was performed simultaneously. LabSolutions Insight Explore was used for the
data analysis. LabSolutions Insight Explore enables composition estimation, library searches, and structural
analysis.

MS Measurement

100.00 372.15837
2.0e3
Actual spectrum
1.0e3 373.16214 374.15576
0.0e0
%
5.0e5 373.16145 374.15627 Theoretical spectrum
1.0e6
372.15856
1.5e6
Iso Score: 87
0.00
0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4 2.6 2.8 RT (min) 371 372 373 374 375 376 377 378 379 m/z
Trazodone C19H22ClN5O Chromatogram extracted at m/z 372.1586 MS spectrum in the vicinity of m/z 372.1586
Checking for Peaks Composition Estimation

The chromatogram extracted for the target is From the measured spectrum, select a spectrum
depicted by entering the composition formula or the of any m/z and use the composition estimation
applicable ion m/z into the compound table. function to list estimated composition formulas
in order by score.

MS/MS Measurement

372.15838
2.0e3
C19H23N5OCl 1.5e3
2.0e3 -0.48 ppm 176.08171
372.15838 1.0e3 148.05007
1.6e3
C9H10N3O 5.0e2 Actual spectrum
C7H6N3O -0.74 ppm
1.2e3 -3.17 ppm 176.08171 0.0e0
148.05007
2.0e6
8.0e2 4.0e6 Theoretical spectrum
6.0e6
4.0e2 148.05030
8.0e6 176.08170
1.0e7 Lib. Score: 96
0.0e0 372.15840
100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
100 200 300 400 500 600 700
Results for the Structural Estimation of Trazodone Product Ion Spectrum Measured with DPiMS QT
Assigning Fragments Scoring via the Spectral Library
Using the structural analysis assign function in Scoring is performed with respect to the spectrum
LabSolutions Insight Explore, fragments are assigned measured with DPiMS QT by creating a spectral library
with respect to the product ion spectrum. using Q-TOF LC/MS.

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