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						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_fia/KIT3-0-5504_1020804084_01_0_1_1_01_10000001.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	1		
Blank	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_01_0_1_2_01_10000001.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	1		
Blank	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_01_0_1_3_01_10000001.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	1		
2416461	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_07_0_1_1_00_1020803962.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	7		
2416466	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_11_0_1_1_00_1020803924.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	11		
PBS	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_13_0_1_1_10_11000002.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	13		
p180_QC2	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_16_0_1_1_00_1020803614.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	16		
2416526	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_17_0_1_1_00_1020804008.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	17		
2416511	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_19_0_1_1_00_1020804065.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	19		
2416473	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_23_0_1_1_00_1020804051.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	23		
PBS	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_25_0_1_1_10_11000002.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	25		
2416454	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_28_0_1_1_00_1020803894.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	28		
2416468	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_32_0_1_1_00_1020803943.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	32		
PBS	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_37_0_1_1_10_11000002.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	37		
p180_QC1	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_38_0_1_1_03_721029.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	38		
2416472	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_41_0_1_1_00_1020803981.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	41		
p180_QC2	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_44_0_1_1_00_1020803633.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	44		
p180_QC2	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_50_0_1_1_04_721046.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	50		
2416498	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_53_0_1_1_00_1020803996.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	53		
2416484	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_55_0_1_1_00_1020803977.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	55		
2416459	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_58_0_1_1_00_1020803958.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	58		
p180_QC3	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_62_0_1_1_05_721050.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	62		
2416467	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_63_0_1_1_00_1020803939.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	63		
2416448	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_67_0_1_1_00_1020803875.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	67		
2416442	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_71_0_1_1_00_1020803910.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	71		
2416451	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_72_0_1_1_00_1020803880.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	72		
p180_QC2	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_83_0_1_1_00_1020803648.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	83		
2416517	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_84_0_1_1_00_1020804027.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	84		
2416441	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_88_0_1_1_00_1020803905.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	88		
2416505	Extraction				Chromatography						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_fia/KIT3-0-5504_1020804084_90_0_1_1_00_1020804012.wiff	Data transformation			Metabolite identification		m_MTBLS664_hub_BIOCRATES_fia.tsv	90		
