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]	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
Standard mix3_3	Extraction	chloroform/methanol 1:1 (v/v)			Chromatography	Agilent 1100 Series HPLC System			Kinetex C8 100 Å (1.7 µm, 2.1 mm x 100 mm; Phenomenex)	reverse phase					Mass spectrometry	negative	400-1000	AB SCIEX QTRAP 4000			electrospray ionization	MS		hybrid triple quadrupole-linear ion trap			4000QTRAP_neg_Exp3_5to1_13	FILES/4000QTRAP_neg_Exp3_5to1_13.zip	Data transformation		FILES/4000QTRAP_neg_Exp3_Evaluation.zip	Metabolite identification		m_MTBLS398_exp3_QTRAP4000_N5-1_mass_spectrometry_v2_maf.tsv
Standard mix3_3	Extraction	chloroform/methanol 1:1 (v/v)			Chromatography	Agilent 1100 Series HPLC System			Kinetex C8 100 Å (1.7 µm, 2.1 mm x 100 mm; Phenomenex)	reverse phase					Mass spectrometry	negative	400-1000	AB SCIEX QTRAP 4000			electrospray ionization	MS		hybrid triple quadrupole-linear ion trap			4000QTRAP_neg_Exp3_5to1_14	FILES/4000QTRAP_neg_Exp3_5to1_14.zip	Data transformation		FILES/4000QTRAP_neg_Exp3_Evaluation.zip	Metabolite identification		m_MTBLS398_exp3_QTRAP4000_N5-1_mass_spectrometry_v2_maf.tsv
Standard mix3_3	Extraction	chloroform/methanol 1:1 (v/v)			Chromatography	Agilent 1100 Series HPLC System			Kinetex C8 100 Å (1.7 µm, 2.1 mm x 100 mm; Phenomenex)	reverse phase					Mass spectrometry	negative	400-1000	AB SCIEX QTRAP 4000			electrospray ionization	MS		hybrid triple quadrupole-linear ion trap			4000QTRAP_neg_Exp3_5to1_15	FILES/4000QTRAP_neg_Exp3_5to1_15.zip	Data transformation		FILES/4000QTRAP_neg_Exp3_Evaluation.zip	Metabolite identification		m_MTBLS398_exp3_QTRAP4000_N5-1_mass_spectrometry_v2_maf.tsv
Standard mix3_3	Extraction	chloroform/methanol 1:1 (v/v)			Chromatography	Agilent 1100 Series HPLC System			Kinetex C8 100 Å (1.7 µm, 2.1 mm x 100 mm; Phenomenex)	reverse phase					Mass spectrometry	negative	400-1000	AB SCIEX QTRAP 4000			electrospray ionization	MS		hybrid triple quadrupole-linear ion trap			4000QTRAP_neg_Exp3_5to1_16	FILES/4000QTRAP_neg_Exp3_5to1_16.zip	Data transformation		FILES/4000QTRAP_neg_Exp3_Evaluation.zip	Metabolite identification		m_MTBLS398_exp3_QTRAP4000_N5-1_mass_spectrometry_v2_maf.tsv
Standard mix3_3	Extraction	chloroform/methanol 1:1 (v/v)			Chromatography	Agilent 1100 Series HPLC System			Kinetex C8 100 Å (1.7 µm, 2.1 mm x 100 mm; Phenomenex)	reverse phase					Mass spectrometry	negative	400-1000	AB SCIEX QTRAP 4000			electrospray ionization	MS		hybrid triple quadrupole-linear ion trap			4000QTRAP_neg_Exp3_5to1_17	FILES/4000QTRAP_neg_Exp3_5to1_17.zip	Data transformation		FILES/4000QTRAP_neg_Exp3_Evaluation.zip	Metabolite identification		m_MTBLS398_exp3_QTRAP4000_N5-1_mass_spectrometry_v2_maf.tsv
