Scatter plot
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Analytical conditions
The plant extracts (1 ml) were analyzed using LC-QTOF/MS (LC, Waters Acquity UPLC system; MS, Waters Xevo G2 Q-Tof).

LC

Column
Acquity bridged ethyl hybrid (BEH) C18 (1.7 mm, 2.1 mm 100 mm, Waters)
Solvent system
Solvent A (water including 0.1 % formic acid)
Solvent B (acetonitrile including 0.1 % formic acid)
Gradient program
99.5 %A/0.5 %B at 0 min
99.5 %A/0.5 %B at 0.1 min
20 %A/80 %B at 10 min
0.5 %A/99.5 %B at 10.1 min
0.5 %A/99.5 %B at 12.0 min
99.5 %A/0.5 %B at 12.1 min
99.5 %A/0.5 %B at 15.0 min
Flow rate
0.3 ml/min at 0 min
0.3 ml/min at 10 min
0.4 ml/min at 10.1 min
0.4 ml/min at 14.4 min
0.3 ml/min at 14.5 min
Column temperature
40 ℃

MS detection

Polarity
positive/negative
Capillary voltage
+3.00 kV (positive)/-2.75 kV (negative)
Cone voltage
25.0 V
Source temperature
120 ℃
Desolvation temperature
450 ℃
Cone gas flow
50 l/h
Desolvation gas flow
800 l/h
Collision energy
6 V
Mass range
m/z 50–1500
Scan duration
0.1 sec
Inter-scan delay
0.014 sec
Data acquisition
Centroid mode
Lockspray
Leucine enkephalin
Scan duration
1.0 sec
Inter-scan delay
0.1 sec

MS data

Polarity
positive/negative
Mass range
*m/z* 50–1500
Scan duration
0.1 sec
Inter-scan delay
0.014 sec
Data acquisition
Centroid mode

MS/MS data

Polarity
positive/negative
Mass range
*m/z* 50–1500
Scan duration
0.02 sec
Inter-scan delay
0.014 sec
Data acquisition
Centroid mode

Note

In this mode, MS/MS spectra of the top 10 ions (> 1000 counts) in an MS scan were automatically obtained. If the ion intensity was less than 1000, MS/MS data acquisition was not performed and moved to of next top 10 ions.
The authentic standard compounds were analyzed by four different collision energy settings, 10 V, 30 V, 50 V, and ramped from 10 to 50 V.
The plant tissues were analyzed by one collision energy setting, ramped from 10 to 50 V.
RIKEN
CSRS
PRIMe
RIKEN Center for Sustainable Resource Science : Metabolomics Research Group
1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama City, Kanagawa, 230-0045, Japan
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