SE16:/S01/M03/D01

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Sample Set Information

ID	SE16
Title	Effect of agricultural films for spinach leaf metabolites 2
Description	Investigation of Spinacia oleracea leaf metabolites. 3 growth conditions (covered with normal or UV cut agricultural film or no agricultural film), 4 cultivers (Kanaji, Kurohaminstarland, Nihon and ,Wasesaradaakari) and 3 replicates data are examined.
Authors	Takeshi Ara 1, Naoki Yamamoto 1, Yoshiki Nagashima 1, Kunihiro Suda 1, Mitsuo Enomoto 1, Nozomu Sakurai 1, Hideyuki Suzuki 1, Tatsuya Suzuki 2, Daisuke Shibata 1, 1: Kazusa DNA Research Institute, 2: Chiba Prefectural Agriculture Research Center
Reference	Direct Submittion
Comment	version 1

ID	S01
Title	Spinacia oleracea Nihon Leaf
Organism - Scientific Name	Spinacia oleracea
Organism - ID	NCBI taxonomy:3562
Compound - ID
Compound - Source
Preparation	Spinacia oleracea are grown at agricultural field in natural conditions.
Sample Preparation Details ID
Comment	[KomicMarket ID] KSBA_53

ID	M03
Title	LC-FTICR-MS, ESI Positive analysis
Method Details ID	MS1
Sample Amount	6.7mg
Comment	[MassBase ID] MDLC1_35983

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% (45.1 to 50.0 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=235.1800, 376.0400, 378.0400, 540.6000, 609.2800, 726.3600, 810.4200, 818.4200, 1118.7200, 1123.6800.
Comment_of_details

The data can be compared with the data obtained by the method SE12_MS1

ID	D01
Title	PowerGet data analysis for Bio-MassBank
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 (A3)
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, intensity cut off in peak assignment=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. Assigned peaks with clear MS2 data are selected for the registration of Bio-MassBank.
Comment_of_details