SE43:/S03/M03/D01

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Sample Set Information

ID	SE43
Title	Comaparaive metabolite analysis of three Allium species
Description	Investigation of Allium species leaf metabolites. 3 species, 4 replicates data are examined.
Authors	Takeshi Ara 1,2, Kunihiro Suda 1, Masayuki Amagai 3,4,5, Kiyoshi Namai 3,6, Hideyuki Suzuki 1,7, Nozomu Sakurai 1,8, Daisuke Shibata 1,4, 1:Kazusa DNA Research Institute, 2:Research Institute for Sustainable Humanosphere, Kyoto University, 3:Tochigi Agricultural Experimentation Station, 4:Department of Biological Sciences, Kisarazu Campus of Tohoku University, 5:Ansoku Agriculture Promotion Office, 6:Tochigi Agricultural College, 7:Hirata Corporation, 8:Department of Informatics, National Institute of Genetics.
Reference	Ara T. et al. (2020) Plant Biotechnology 37(3), 383-387.
Comment

ID	S03
Title	Allium fistulosum L. Nissatonegi
Organism - Scientific Name	Allium fistulosum
Organism - ID	NCBI taxonomy:35875
Compound - ID
Compound - Source
Preparation	Mature leaves were harvested (four biological replicates per cultivar), immediately frozen in liquid nitrogen, and then kept at −80 degree C.
Sample Preparation Details ID
Comment

ID	M03
Title	LC-FTICR-MS, ESI Positive analysis
Method Details ID	MS1
Sample Amount	6.7mg
Comment	[MassBase ID] MDLC1_32617

ID	MS1
Title	LC-FT-ICR-MS ESI positive method 1
Instrument	Agilent1100 HPLC (Agilent), LTQ-FT (Thermo Fisher Scientific)
Instrument Type	LC-FTICR-MS
Ionization	ESI
Ion Mode	Positive
Description	Harvested sample is frozen by liquid N2 and resulting powder (100mg) are solved in 300uL 80% methanol solution. 20uL sample is injected into HPLC after 0.2um membrane filter treatment. HPLC conditions: Agilent 1100 series (Agilent), Column: TSKgel-100V (4.6 x 250 mm, 5 micrometer; TOSOH), Solvent: A; 0.1% formic acid aq. B; ACN (addition 0.1% formic acid fc.), Gradient: (B);3 to 97% (0.0 to 45.0 min), 97% (45.0 to 50.0 min), 97% to 3% (50 to 50.1 min), 3% (50.1 to 57.0 min), Column temp.: 40 degree C, Flow rate=0.5mL/min, PDA: 200-650 nm (2 nm step). FT-ICR-MS conditions: Filter 1: FTMS + c norm !corona !pi res=100000 o(100.0-1500.0); 2: ITMS + c norm !corona !pi Dep MS/MS Most intense ion from (1); 3: ITMS + c norm !corona !pi Dep MS/MS 2nd most intense ion from (1); 4: ITMS + c norm !corona !pi Dep MS/MS 3rd most intense ion from (1); 5: ITMS + c norm !corona !pi Dep MS/MS 4th most intense ion from (1); 6: ITMS + c norm !corona !pi Dep MS/MS 5th most intense ion from (1)., Rejected mass=224.0100, 235.1800, 241.0700, 266.2300, 282.1000, 315.0900, 376.0400, 378.0400, 389.1100, 463.1300, 480.1600, 534.0500, 537.1500, 540.6000, 554.1800, 609.2800, 628.2000, 702.2200, 726.3600, 810.4200, 1101.7000, 1118.7200, 1123.6800
Comment_of_details

ID	D01
Title	PowerGet data analysis
Data Analysis Details ID	DS1
Recommended decimal places of m/z	6\|ITMS 2
Comment

ID	DS1
Title	PowerGet analysis for annotation of peaks with MS/MS
Description	Raw data files are converted to text file by MSGet software without cut off value and peaks are extracted from the text files by PowerFT with parameters (intensity cut off=5000, peak selection filter is default, peak shape is manually checked for peaks with intensity < 1000). The replicates data are aligned by PowerMatch with blank data. The alignment is manually edited. Assigned peaks observed in multiple replicate samples are selected for annotation process.
Comment_of_details