Sample Name	Protocol REF	Parameter Value[Post Extraction]	Parameter Value[Derivatization]	Extract Name	Protocol REF	Parameter Value[Chromatography Instrument]	Term Source REF	Term Accession Number	Parameter Value[Column model]	Parameter Value[Column type]	Parameter Value[Guard column]	Term Source REF	Term Accession Number	Labeled Extract Name	Label	Term Source REF	Term Accession Number	Protocol REF	Parameter Value[Scan polarity]	Parameter Value[Scan m/z range]	Parameter Value[Instrument]	Term Source REF	Term Accession Number	Parameter Value[Ion source]	Term Source REF	Term Accession Number	Parameter Value[Mass analyzer]	Term Source REF	Term Accession Number	MS Assay Name	Raw Spectral Data File	Protocol REF	Normalization Name	Derived Spectral Data File	Protocol REF	Data Transformation Name	Metabolite Assignment File	Factor Value[Well Position]	Term Source REF	Term Accession Number
Blank	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	Blank	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_01_0_1_1_01_10000001.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	1		
Blank	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	Blank	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_01_0_1_2_01_10000001.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	1		
Blank	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	Blank	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_01_0_1_3_01_10000001.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	1		
p180 Cal5	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180 Cal5	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_02_0_1_1_16_20000615.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	2		
2416461	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416461	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_07_0_1_1_00_1020803962.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	7		
2416466	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416466	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_11_0_1_1_00_1020803924.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	11		
PBS	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	PBS_13	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_13_0_1_1_10_11000002.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	13		
p180 Cal6	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180 Cal6	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_14_0_1_1_17_20000616.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	14		
p180_QC2	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180_QC2_16	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_16_0_1_1_00_1020803614.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	16		
2416526	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416526	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_17_0_1_1_00_1020804008.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	17		
2416511	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416511	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_19_0_1_1_00_1020804065.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	19		
2416473	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416473	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_23_0_1_1_00_1020804051.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	23		
PBS	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	PBS_25	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_25_0_1_1_10_11000002.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	25		
p180 Cal7	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180 Cal7	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_26_0_1_1_18_20000617.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	26		
2416454	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416454	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_28_0_1_1_00_1020803894.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	28		
2416468	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416468	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_32_0_1_1_00_1020803943.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	32		
PBS	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	PBS_37	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_37_0_1_1_10_11000002.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	37		
p180_QC1	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180_QC1	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_38_0_1_1_03_721029.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	38		
2416472	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416472	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_41_0_1_1_00_1020803981.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	41		
p180_QC2	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180_QC2_44	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_44_0_1_1_00_1020803633.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	44		
p180 Cal1	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180 Cal1	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_49_0_1_1_02_20000611.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	49		
p180_QC2	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180_QC2_50	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_50_0_1_1_04_721046.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	50		
2416498	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416498	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_53_0_1_1_00_1020803996.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	53		
2416484	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416484	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_55_0_1_1_00_1020803977.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	55		
2416459	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416459	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_58_0_1_1_00_1020803958.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	58		
p180 Cal2	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180 Cal2	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_61_0_1_1_13_20000612.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	61		
p180_QC3	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180_QC3	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_62_0_1_1_05_721050.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	62		
2416467	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416467	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_63_0_1_1_00_1020803939.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	63		
2416448	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416448	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_67_0_1_1_00_1020803875.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	67		
2416442	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416442	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_71_0_1_1_00_1020803910.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	71		
2416451	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416451	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_72_0_1_1_00_1020803880.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	72		
p180 Cal3	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180 Cal3	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_73_0_1_1_14_20000613.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	73		
p180_QC2	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180_QC2_83	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_83_0_1_1_00_1020803648.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	83		
2416517	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416517	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_84_0_1_1_00_1020804027.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	84		
p180 Cal4	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	p180 Cal4	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_85_0_1_1_15_20000614.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	85		
2416441	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416441	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_88_0_1_1_00_1020803905.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	88		
2416505	Extraction				Chromatography	SCIEX ExionLC AC			ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies)	reverse phase	SecurityGuard C18 (3 mm x 4 mm; Phenomenex)							Mass spectrometry	negative		AB SCIEX QTRAP 5500			electrospray ionization	MS	http://purl.obolibrary.org/obo/MS_1000073	linear quadrupole ion trap mass-to-charge analyser	CHMO	http://purl.obolibrary.org/obo/CHMO_0000969	2416505	FILES/RAW_FILES/Biocrates_lcms/KIT2-0-5504_1020804070_90_0_1_1_00_1020804012.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_lcms.tsv	90		
