#	id	kazusa:SE6_S01_M03_D02.info.txt
sample_set	id	SE6
	title	Synechocystis sp. metabolite analysis
	description	Investigation of Synechocystis sp. PCC6803 metabolites. 3 replicates data are examined.
	authors	Takeshi Ara, Norimoto Shimada, Mitsuo Enomoto, Nozomu Sakurai, Hideyuki Suzuki, Daisuke Shibata, Kazusa DNA Research Institute
	reference	Direct Submittion
	comment	version 1
sample	id	S01
	title	Synechocystis sp. PCC6803
	organism_scientific_name	Synechocystis sp. PCC6803
	organism_id	NCBI taxonomy:1148
	compound_id	
	compound_source	
	preparation	Synechocystis sp. PCC6803 are grown in the BG11 culture medium in an incubator with Light at all times condition (32 degree C, 150rpm).
	comment	[KomicMarket ID] KSBA_27
analytical_method	id	M03
	analytical_method_details_id	MS1
	sample_amount	6.7mg
	comment	[MassBase ID] MDLC1_18905
data_analysis	id	D02
	data_analysis_details_id	DS2
	recommended_decimal_places_of_mass	6|ITMS 2
	comment	
analytical_method_details	id	MS1
	title	LC-Orbitrap-MS ESI positive method 1
	instrument	Agilent1100 HPLC (Agilent), LTQ-Orbitrap (Thermo Fisher Scientific)
	instrument_type	LC-Orbitrap-MS
	ionization_method	ESI
	ion_mode	Positive
	description	Harvested sample is frozen by liquid N2 and resulting powder (100mg) are solved in 500uL 80% methanol solution. Cells are homogenized by TissueLyser (QUIAGEN) and centrifuged (15000rpm, 10min, 4 degree C). 20uL of the supernatant (300uL) is injected into HPLC after 0.2um membrane filter treatment. HPLC conditions: Agilent 1100 series (Agilent), Column: TSKgel Amide-80 (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);80 to 45% (0.0 to 30.0 min), 45 to 35% (30.0 to 30.1 min), 35% (30.1 to 35.0 min), 35% to 80% (35.0 to 35.1 min), 80% (35.1 to 42.0 min), Column temp.: 40 degree C, Flow rate=0.8mL/min, PDA: 200-600 nm (2 nm step). Orbitrap-MS conditions: Filter 1: FTMS + c norm !corona !pi res=60000 o(150.0-2000.0); 2: FTMS + c norm !corona !pi res=7500 Dep MS/MS Most intense ion from (1); 3: FTMS + c norm !corona !pi res=7500 Dep MS/MS 2nd most intense ion from (1).
	comment_of_details	
data_analysis_details	id	DS2
	title	PowerGet analysis for detection of all peaks (B4)
	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 in peak detection=20000, margin of ion grouping in peak detection=5, 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.
	comment_of_details	
annotation_method_details	id	AM1
	title	PowerGet annotation A1
	description	In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary database search. Peaks with no hit to these databases are then selected to secondary search using exactMassDB and Pep1000 databases. After the database search processes, each database hits are manually checked to assign a compound name or compound category name. In case of no compound name or compound category name can assign, predicted molecular formulas are used for the annotation. Peaks without predicted molecular formula are assigned as "unidentified" peak.
	comment_of_details	TogoAnalysisMethodID=TAOT2012A
