MTBLS394: Lipid Data Analyzer: Decision rule set development by lipid standards of known constituent fatty acyl and/or alkyl/1-alkenyl chains and their respective sn-positions (Control experiment 1).

Abstract

Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2) provides automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using embedded rule sets. Using various low- and high-resolution mass spectrometry instruments with several collision energies, the method's platform independence is proved. The software's reliability, flexibility, and ability to identify novel lipid molecular species may now render current state-of-the-art lipid libraries obsolete.

The basic fragment rules are based on published results. From the experimental data, the rules were adapted and extended by visual inspection of spectra. Detectable fragments, mandatory fragment derived intensity rules, and extracted decisive differences for many isobaric subclasses/adducts were all identified. In addition, intensity relationships characteristic for sn-position assignment were determined.

Control experiment 2 assays for this study can be found in the MetaboLights study MTBLS391.
Control experiment 3 assays for this study can be found in the MetaboLights study MTBLS398.
Murine liver lipidome experiment assays for this study can be found in the MetaboLights study MTBLS396.
LipidBlast benchmarking assays for this study can be found in the MetaboLights study MTBLS397.
HCD characterization and regioisomer detection assays for this study can be found in the MetaboLights study MTBLS462.

Linked Studies: MTBLS391 MTBLS396 MTBLS397 MTBLS398 MTBLS462

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 Authors: Jürgen Hartler, Harald Köfeler, Gerhard Thallinger

  Release date: 27-Oct-2017

 Status: Public

Organism(s)

reference compound

  Study Design

untargeted metabolites

CSEO:Lipidomics

CHMO:ultra-performance liquid chromatography-mass spectrometry

NCIT:Software Engineering

CHMO:high-performance liquid chromatography-mass spectrometry

CHMO:tandem mass spectrometry

Protocol Description
Sample collection All solvents used were at least HPLC (high performance liquid chromatography) grade and purchased either from Sigma-Aldrich (St. Louis, MO, USA) or from Merck (Darmstadt, Germany). Deionized water was obtained from an in-house MilliQ Gradient A10 system (Millipore, Billerica, MA, USA).

Lipid standards were purchased from Avanti Polar Lipids (Alabaster, AL, USA) and Larodan Fine Chemicals AB (Malmö, Sweden).

List of standards: PI 12:0/13:0, PI 17:0/14:1, PI 17:0/20:4, PI 21:0/22:6, P-PC P-18:0/18:1, P-PC P-18:0/20:4, P-PC P-18:0/22:6, P-PE P-18:0/18:1, P-PE P-18:0/20:4, P-PE P-18:0/22:6, LPC 13:0, LPC 14:0, LPC 16:0, LPC 18:0, LPC 18:1, LPE 14:0, LPE 18:0, LPE 18:1, PS 16:0/16:0, PS 17:0/17:0, PS 16:0/18:1, PS 16:0/18:2, PS 18:0/18:0, PS 18:0/18:1, PS 18:0/18:2, LPS 16:0, LPS 17:1, LPS 18:0, LPS 18:1, PC 14:0/18:0, PC 18:1/14:0, PC 16:0/18:0, PC 16:0/18:1, PC 18:0/18:0, PC 18:0/18:1, PC 18:0/18:2, PC 20:0/20:0, PC 24:1/24:1, PE 16:0/16:0, PE 17:0/17:0, PE 16:0/18:1, PE 18:0/18:0, PE 18:0/18:1, PE 18:0/18:2, PE 16:0/20:4, PG 16:0/16:0, PG 17:0/17:0, PG 16:0/18:1, PG 18:0/18:0, PG 18:0/18:1, PG 18:0/18:2, DG 12:0/12:0/0:0, DG 16:0/16:0/0:0, DG 18:0/16:0/0:0, DG 16:0/0:0/18:1, DG 18:0/18:0/0:0, DG 18:1/0:0/18:1, DG 18:2/0:0/18:2, DG 20:0/18:0/0:0, TG 14:0/16:1/14:0, TG 16:0/16:0/16:0, TG 15:0/18:1/15:0, TG 16:0/16:0/18:0, TG 16:0/16:0/18:1, TG 17:0/17:1/17:0, TG 20:2/18:3/20:2, TG 20:4/18:2/20:4, TG 20:0/20:1/20:0, TG 20:5/22:6/20:5, SM 18:0, SM 18:1, SM 24:0, SM 24:1, Cer 16:0, Cer 17:0, Cer 18:0, Cer 18:1, Cer 20:0.
Extraction For each lipid species, 1 mol/l stock solutions were prepared, gravimetrically or by dilution, in chloroform/methanol 1:1 (v/v). Working solutions at 5 µmol/l were stored at -20 °C. Prior to analysis, aliquots were thawed to room temperature and storage solvent was replaced by injection solvent.
Chromatography Orbitrap Velos Pro CID and HCD:
Chromatographic separation of lipids was performed on a Waters BEH C8 column (100 x 1 mm, 1.7 µm) (Waters, Milford, MA, USA), thermostated to 50 °C in a Dionex Ultimate XRS UHPLC (ultra-high performance liquid chromatography) system. Mobile phase A for chromatographic separation was deionized water containing 10 mmol/l ammonium formate and 0.1 vol% of formic acid. Mobile phase B was acetonitrile/2-propanol 5:2 (v/v) with the same additives. Gradient elution started at 50 % mobile phase B, rising to 100% B over 40 min, 100% B was held for 10 min and the column was re-equilibrated with 50% B for 8 min before the next injection. Flow rate was 150 µl/min and injection volume was 2 µl.

SYNAPT G1 HDMS QTOF:
Chromatographic separation was performed using a BEH C18 column (2.1 x 150 mm, 1.7 µm) thermostated to 50 °C in an AQUITY UPLC system (Waters, Manchester, UK). Mobile phases A and B were water/methanol 1:1 (v/v), and 2-propanol, respectively, both containing 8 µmol/l phosphoric acid, 10 mmol/l ammonium acetate and 0.1 vol% formic acid. Flow rate was 150 µl/min; the linear gradient starting at 45% B reached 100% B within 32 min, followed by 10 min at this level, and re-equilibration for 8 min.

QTRAP 4000:
Chromatographic separation was performed on an Agilent HPLC 1100 system (Agilent Technologies, Waldbronn, Germany). A Kinetex C8 column (100 x 2.1 mm, 1.7 µm) (Phenomenex, Torrance, CA, USA) was used. Mobile phases were identical as used for Orbitrap Velos Pro. Gradient elution started at 50% mobile phase B, rising to 100% B over 30 min, 100% B was held for 15 min and the column was re-equilibrated with 50% B for 13 min. Flow rate was 250 µl/min and 2 µl of the sample were injected.

Orbitrap Elite:
Chromatography was performed on a Gemini-NX C18 (150 x 2 mm) column (Phenomenex, Torrance, CA, USA) using a Shimadzu Prominence 20-AD system (Shimadzu, Kyoto, Japan). Mobile phase A was water and mobile phase B was acetonitrile/2-propanol 5:2 (v/v), both containing 10 mmol/l ammonium formate and 0.1 vol% formic acid as additives. Eight µl of sample were injected onto the column and eluted with a gradient of 50-100% B over 25 min, 100% B was held for 20 min before the column was re-equilibrated with 50% B. Flow rate was 450 µl/min, the column oven temperature was 50 °C and the samples were kept at 4 °C.

QTRAP 6500:
A Waters Acquity UPLC system (Waters Technologies, Milford, MA, USA) with a Phenomenex Kinetex C18 column (150 x 2.1 mm, 1.7 µm) was used for chromatographic separation. Gradient elution started at 40 % mobile phase B for 10 min, then rising to 100% B over 10 min. 100% B was held for 30 min and the column was equilibrated with 50% B for 8 min. Flow rate was 300 µl/min and 10 µl of sample was injected.

QTOF G6550A:
Chromatographic separation was performed using an Agilent C18 Zorbax RRHD 100 x 2.1 mm, 1.8 µm column thermostated to 50 °C in an Agilent 1290 Infinity UHPLC (Agilent, Santa Clara, CA, USA). Mobile phases A and B were acetonitrile/water 40:60 (v/v) and 2-propanol/acetonitrile 90:10 (v/v), respectively, both containing 10 mmol/l ammonium formate. Gradient elution started at 10% mobile phase B, rising to 25% B in 1 min, to 60% B in 4.5 min, to 85% B in 8.5 min, and to 100% B in 4 min. 100% B was held for 1 min before the column was re-equilibrated for a further 1.5 min, leading to a total run time of 20.5 min. Flow rate was 400 µl/min, and 2 µl of sample were injected.

Q Exactive:
Chromatographic separation of lipids was performed on a Waters (Waters, Milford, MA, USA) BEH C8 column (100 x 1 mm, 1.7 µm), thermostated to 50 °C in a Thermo Ultimate 3000 UHPLC system. Mobile phase A for chromatographic separation was deionized water with 10 mmol/l ammonium formate and 0.1 vol% of formic acid as additives. Mobile phase B was a mixture of acetonitrile/2-propanol 5:2 (v/v) with the same additives. Gradient elution started at 50% mobile phase B, rising to 100% B in 40 min, 100% B were held for 8 min and the column was re-equilibrated with 50% B for 7 min before the next injection. The flow rate was 150 µl/min and injection volume was 2 µl.
Mass spectrometry Orbitrap Velos Pro CID and HCD:
The Orbitrap Velos Pro hybrid mass spectrometer (Thermo Fisher Scientific, Waltham, MA, USA) was operated in Data Dependent Acquisition (DDA) mode using a HESI II (heated electrospray ionization) ion source. Prior to experiments, lens settings and source parameters were optimized to the signal of PE 34:1 (using protonated/deprotonated molecular ion in positive/negative ion mode, respectively) infused into the column effluent of 80% mobile phase B with a mixing tee. Ion source parameters for positive polarity were as follows: Source Voltage 4.5 kV; source temperature 375 °C; sheath gas 25 arbitrary units (AU); aux gas 9 AU; sweep gas 0 AU; capillary temperature 300 °C. Ion source parameters for negative ion mode were: Source voltage 3.8 kV; source temperature 325 °C; sheath gas 30 AU; aux gas 10 AU; sweep gas 0 AU; capillary temperature 300 °C. Full scan spectra from m/z 400 to 1,000 for positive ion mode and from m/z 400 to 1,000 in negative ion mode were acquired at a target resolution of 100,000 (FWHM at m/z 400). From each full scan spectrum, ions were selected for sequential fragmentation either in the linear ion trap (collision-induced dissociation (CID) experiments) or in the C-trap (higher-energy collision dissociation (HCD) experiments) and detected in the ion trap or the Orbitrap analyzer, respectively. For CID experiments, the 10 most abundant ions of the full scan spectrum were fragmented using He as collision gas (isolation width 1.5 m/z; activation Q 0.2; activation time 10 ms). Normalized collision energies were 30, 40, 50, 60, and 70 in both positive and negative ion mode. For HCD experiments, fragment spectra of the 4 most abundant ions were collected in the Orbitrap mass analyzer at a target resolution of 7,500 (FWHM at m/z 400, isolation width 1.5 m/z; activation time 0.1 ms). Exclusion time (duration after fragmentation for excluding ions with similar m/z) was set to 10 s. Normalized collision energy settings were 15, 20, 25, 30, and 35, for positive ion mode, and 40, 50, 60, 70 and 80, for negative ion mode.

SYNAPT G1 HDMS QTOF:
The SYNAPT G1 HDMS QTOF mass spectrometer (Waters, Manchester, UK) equipped with an ESI (electrospray ionization) source was used for detection. Source parameters were as follows: Capillary temperature 100 °C; desolvation temperature 400 °C; nebulizer gas nitrogen. Capillary voltage was 2.6 kV in positive and 2.1 kV in negative ionization mode. Lock spray was achieved by an external pump (L 6200, Hitachi) at a flow rate of 200 µl/min with a 1:13 split. Leucine-enkephalin ([M+H]+: m/z 556.2771 and [M H]-: m/z 554.2615) was used as lock mass and measured every 20 s with a scan time of 0.7 s independent of the other scan modes, allowing for continuous mass correction. This error was always below 5 ppm. For MS experiments, the Survey Scan Mode was used with the following settings: MS mass range V mode; extended dynamic range 200 to 1,000 m/z and 100 to 1,500 m/z for positive and negative ion mode, respectively; scan time 0.5 s; MS/MS mass range 50 to 1,500 m/z; MS/MS threshold 20 counts/s, up to 8 ions selected for MS/MS; MS/MS scan time, 0.5 s. An inclusion list containing m/z values of the ions of interest was used for MS/MS experiments. Collision energies were 15, 20, 25, 30, and 35 V in positive ion mode and 25, 30, 35, 40 and 45 V in negative ion mode.

QTRAP 4000:
The QTRAP 4000 (AB Sciex, Concord, Canada) was controlled by Analyst v. 1.6.1 software and operated in Information Dependent Acquisition (IDA) mode, using an enhanced MS (EMS) scan from m/z 400 to 1,050 and 400 to 1,000 in positive and negative ion mode, respectively, at 1,000 Da/s as a survey scan. Prior to analysis, source parameters were optimized using flow injection analysis into an isocratic flow of 80% mobile phase B. Analytes were PC 36:1 (m/z 788.6-184) for positive ion mode and PE 36:2 (m/z 742-279) for negative ion mode. The optimized source parameters of the Turbo V ion source for positive ion mode were as follows: Curtain gas 15 AU; collision gas high; ionspray voltage 5,000 V; temperature 450 °C; gas 1 50 AU; gas 2 50 AU; declustering potential 60 V; collision energy spread 0; collision energies 30, 40, 45, 50, and 60 V. Source parameters for negative ion mode were: Curtain gas 10 AU; collision gas high; ionspray voltage 4,500 V; temperature 600 °C; gas 1 20 AU; gas 2 50 AU; declustering potential 95 V; collision energy spread 0; collision energies 30, 40, 45, 50, and 60 V. From each survey scan, the four most abundant ions exceeding 1,000 counts were chosen for enhanced product ion (EPI) scans at 4,000 Da/s. Previously detected target ions were excluded for 10 s.

Orbitrap Elite:
MS/MS data was acquired on an Orbitrap Elite mass spectrometer (Thermo Fisher Scientific, Waltham, MA, USA) in DDA mode. Source parameters for both polarities were as follows: Capillary temperature 380 °C; source heater temperature 380 °C; sheath gas 60 AU; aux gas 20 AU; sweep gas 5 AU. Source voltage was 3.5 kV and 5 kV for positive and negative ion mode, respectively. Full scan spectra in the range of m/z 400 to 1,050 were acquired at a target resolution of 120,000 (FWHM at m/z 400). The four most abundant ions from each spectrum were subjected to fragmentation in the C-trap, and the tandem mass spectra were recorded at a target resolution of 15,000 (FWHM at m/z 400). Isolation width was 1.5 m/z, activation time was 0.1 ms, normalized collision energy was 25 in positive ion mode and 50 in negative ion mode, and the exclusion time was 15 s.

QTRAP 6500:
The QTRAP 6500 (AB Sciex, Concord, ON, Canada), controlled by Analyst v. 1.6.2 software, operated in IDA mode, using an EMS scan from m/z 400 to 1,000 at 10,000 Da/s as a survey scan. Source parameters were automatically optimized using flow injection analysis into an isocratic flow of 80% mobile phase B. Analytes were PC 34:1 (m/z 760-184) for positive ion mode and PE 34:1 (m/z 716-281) for negative ion mode. The optimized source parameters of the Turbo V ion source for positive ion mode were as follows: Curtain gas 20 AU; collision gas high; ionspray voltage 5,000 V; temperature 300 °C; gas 1 30 AU; gas 2 30 AU; declustering potential 100; collision energy spread 0; collision energy 45 V. Source parameters for negative ion mode were: curtain gas 20; collision gas high; ionspray voltage 4,500 V; temperature 300 °C; gas 1 30 AU; gas 2 30 AU; declustering potential 150; collision energy spread 0; collision energy 10 V. From each survey scan, the eight most abundant ions exceeding 100,000 counts were chosen for EPI at 10,000 Da/s. Previously detected target ions were excluded for a duration of 6 s.

QTOF G6550A:
The Agilent G6550A QTOF mass spectrometer was operated in AutoMSMS mode. From the full scan spectra, acquired from m/z 100 to 1,700 at a rate of 4 spectra/s, tandem mass spectra of the 15 most abundant precursor ions were acquired at a scan rate of 20 spectra/s and a collision energy setting of 30. Previously detected target ions were excluded after three spectra for 9 s. Source parameters for positive and negative ion mode were as follows: Gas temperature 200 °C; gas flow 14 AU; nebulizer 35 AU; sheath gas temperature 350 °C; sheath gas flow 11 AU; capillary voltage 3,500 V; nozzle voltage 1,000 V; fragmentor 175; skimmer 65; octopole RF peak 750.

Q Exactive:
The Q Exactive mass spectrometer (Thermo Fisher Scientific Inc., Waltham, MA, USA) was operated in DDA mode. Ion source parameters for positive polarity were as follows: Spray voltage 4.5 kV; aux gas heater temperature 375 °C; sheath gas 35 AU; aux gas 10 AU; sweep gas 0 AU; capillary temperature 320 °C. Ion source parameters for negative ion mode were: Spray voltage 3.8 kV; aux gas heater temperature 325 °C; sheath gas 40 AU; aux gas 20 AU; sweep gas 0 AU; capillary temperature 300 °C. For both positive and negative ion mode, full scan spectra from m/z 400 to 1,050 were acquired at a target resolution of 140,000 (FWHM at m/z 200) from which ions were selected for fragmentation. Automatic gain control (AGC) target was set to 1e6 ions and the maximum injection time to 500 ms. For the DDA MS/MS scan for both positive and negative ion mode, target resolution was set to 17,500 (FWHM at m/z 200), AGC target to 5e4 ions, maximum injection time to 50 ms and isolation window to 1.5 m/z. The 10 most abundant ions from the full scan spectra were selected for the MS/MS scan. Normalized collision energy was 25 for positive ion mode and 30 for negative ion mode.
Data transformation Data was transformed by msconvert to mzXML, and by LDA in chrom format.
Metabolite identification MS1 peaks were identified as described in an earlier paper[1] and MS/MS spectra were interpreted by decision rule sets as described in the referenced paper of this study.

For the metabolites assignment, a pipe aka vertical bar character was used to discriminate between the individual MS runs, while a comma character was used to account for several identifications (e.g. several retention times) and ambiguous identifications (e.g. DG 20:0/18:0/-,20:0/-/18:0 corresponds to a diacylglyceride where 20:0 is identified to be on the sn-1 position, while 18:0 might be at sn-2 or sn-3).

Ref:
[1] Hartler J, Trötzmüller M, Chitraju C, Spener F, Köfeler HC, Thallinger GG. Lipid Data Analyzer: unattended identification and quantitation of lipids in LC-MS data. Bioinformatics. 2011 Feb 15;27(4):572-7. doi:10.1093/bioinformatics/btq699. PMID:21169379
Source Name Organism Organism part Protocol REF Sample Name
Standard mix1 reference compound mixture Sample collection Standard mix1

Assay  1

Assay file name: a_exp1_QTRAP6500_P_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 6500 positive (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system Kinetex C18 100 Å (1.7 µm, 2.1 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1000 AB SCIEX QTRAP 6500 electrospray ionization hybrid triple quadrupole-linear ion trap QTRAP6500_positive_Exp1_1 QTRAP6500_positive_Exp1_1.zip Data transformation QTRAP6500_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP6500_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system Kinetex C18 100 Å (1.7 µm, 2.1 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1000 AB SCIEX QTRAP 6500 electrospray ionization hybrid triple quadrupole-linear ion trap QTRAP6500_positive_Exp1_2 QTRAP6500_positive_Exp1_2.zip Data transformation QTRAP6500_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP6500_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system Kinetex C18 100 Å (1.7 µm, 2.1 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1000 AB SCIEX QTRAP 6500 electrospray ionization hybrid triple quadrupole-linear ion trap QTRAP6500_positive_Exp1_3 QTRAP6500_positive_Exp1_3.zip Data transformation QTRAP6500_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP6500_P_mass_spectrometry_v2_maf.tsv

Assay  2

Assay file name: a_exp1_OrbElite_N_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap elite negative (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_negative_Exp1_2a Orbitrap_elite_negative_Exp1_2a.zip Data transformation Orbitrap_elite_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_negative_Exp1_2b Orbitrap_elite_negative_Exp1_2b.zip Data transformation Orbitrap_elite_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_negative_Exp1_2c Orbitrap_elite_negative_Exp1_2c.zip Data transformation Orbitrap_elite_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_negative_Exp1_2d Orbitrap_elite_negative_Exp1_2d.zip Data transformation Orbitrap_elite_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_negative_Exp1_2e Orbitrap_elite_negative_Exp1_2e.zip Data transformation Orbitrap_elite_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_N_mass_spectrometry_v2_maf.tsv

Assay  3

Assay file name: a_exp1_QTRAP4000_N50_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 -50 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-50_Exp1_020 4000QTRAP-50_Exp1_020.zip Data transformation 4000QTRAP-50_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-50_Exp1_021 4000QTRAP-50_Exp1_021.zip Data transformation 4000QTRAP-50_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-50_Exp1_022 4000QTRAP-50_Exp1_022.zip Data transformation 4000QTRAP-50_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-50_Exp1_023 4000QTRAP-50_Exp1_023.zip Data transformation 4000QTRAP-50_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-50_Exp1_024 4000QTRAP-50_Exp1_024.zip Data transformation 4000QTRAP-50_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N50_mass_spectrometry_v2_maf.tsv

Assay  4

Assay file name: a_exp1_OrbCID_N30_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID -30 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-30_Exp1_002 Orbitrap_velos_CID-30_Exp1_002.zip Data transformation Orbitrap_velos_CID-30_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-30_Exp1_003 Orbitrap_velos_CID-30_Exp1_003.zip Data transformation Orbitrap_velos_CID-30_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-30_Exp1_004 Orbitrap_velos_CID-30_Exp1_004.zip Data transformation Orbitrap_velos_CID-30_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-30_Exp1_005 Orbitrap_velos_CID-30_Exp1_005.zip Data transformation Orbitrap_velos_CID-30_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-30_Exp1_006 Orbitrap_velos_CID-30_Exp1_006.zip Data transformation Orbitrap_velos_CID-30_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N30_mass_spectrometry_v2_maf.tsv

Assay  5

Assay file name: a_exp1_QTOFG6550A_N_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTOF G6550A negative (Agilent)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry negative 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_negative_Exp1_01 QTOF_G6550A_negative_Exp1_01.zip Data transformation QTOF_G6550A_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry negative 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_negative_Exp1_02 QTOF_G6550A_negative_Exp1_02.zip Data transformation QTOF_G6550A_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry negative 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_negative_Exp1_03 QTOF_G6550A_negative_Exp1_03.zip Data transformation QTOF_G6550A_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry negative 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_negative_Exp1_04 QTOF_G6550A_negative_Exp1_04.zip Data transformation QTOF_G6550A_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry negative 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_negative_Exp1_05 QTOF_G6550A_negative_Exp1_05.zip Data transformation QTOF_G6550A_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_N_mass_spectrometry_v2_maf.tsv

Assay  6

Assay file name: a_exp1_SYNAPT_N25_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS -25 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-25_Exp1_01 QTOF_SYNAPTG1-25_Exp1_01.zip Data transformation QTOF_SYNAPTG1-25_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-25_Exp1_02 QTOF_SYNAPTG1-25_Exp1_02.zip Data transformation QTOF_SYNAPTG1-25_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-25_Exp1_03 QTOF_SYNAPTG1-25_Exp1_03.zip Data transformation QTOF_SYNAPTG1-25_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-25_Exp1_04 QTOF_SYNAPTG1-25_Exp1_04.zip Data transformation QTOF_SYNAPTG1-25_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-25_Exp1_05 QTOF_SYNAPTG1-25_Exp1_05.zip Data transformation QTOF_SYNAPTG1-25_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N25_mass_spectrometry_v2_maf.tsv

Assay  7

Assay file name: a_exp1_SYNAPT_N40_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS -40 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-40_Exp1_01 QTOF_SYNAPTG1-40_Exp1_01.zip Data transformation QTOF_SYNAPTG1-40_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-40_Exp1_02 QTOF_SYNAPTG1-40_Exp1_02.zip Data transformation QTOF_SYNAPTG1-40_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-40_Exp1_03 QTOF_SYNAPTG1-40_Exp1_03.zip Data transformation QTOF_SYNAPTG1-40_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-40_Exp1_04 QTOF_SYNAPTG1-40_Exp1_04.zip Data transformation QTOF_SYNAPTG1-40_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-40_Exp1_05 QTOF_SYNAPTG1-40_Exp1_05.zip Data transformation QTOF_SYNAPTG1-40_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N40_mass_spectrometry_v2_maf.tsv

Assay  8

Assay file name: a_exp1_SYNAPT_N45_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS -45 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-45_Exp1_01 QTOF_SYNAPTG1-45_Exp1_01.zip Data transformation QTOF_SYNAPTG1-45_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-45_Exp1_02 QTOF_SYNAPTG1-45_Exp1_02.zip Data transformation QTOF_SYNAPTG1-45_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-45_Exp1_03 QTOF_SYNAPTG1-45_Exp1_03.zip Data transformation QTOF_SYNAPTG1-45_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-45_Exp1_04 QTOF_SYNAPTG1-45_Exp1_04.zip Data transformation QTOF_SYNAPTG1-45_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-45_Exp1_05 QTOF_SYNAPTG1-45_Exp1_05.zip Data transformation QTOF_SYNAPTG1-45_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N45_mass_spectrometry_v2_maf.tsv

Assay  9

Assay file name: a_exp1_QExa_N_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QExactive negative (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_negative_Exp1_01 QExactive_negative_Exp1_01.zip Data transformation QExactive_negative_Exp1_Comments.zip Metabolite identification m_exp1_QExa_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_negative_Exp1_02 QExactive_negative_Exp1_02.zip Data transformation QExactive_negative_Exp1_Comments.zip Metabolite identification m_exp1_QExa_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_negative_Exp1_03 QExactive_negative_Exp1_03.zip Data transformation QExactive_negative_Exp1_Comments.zip Metabolite identification m_exp1_QExa_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_negative_Exp1_04 QExactive_negative_Exp1_04.zip Data transformation QExactive_negative_Exp1_Comments.zip Metabolite identification m_exp1_QExa_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_negative_Exp1_05 QExactive_negative_Exp1_05.zip Data transformation QExactive_negative_Exp1_Comments.zip Metabolite identification m_exp1_QExa_N_mass_spectrometry_v2_maf.tsv

Assay  10

Assay file name: a_exp1_OrbHCD_N40_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD -40 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-40_Exp1_032 Orbitrap_velos_HCD-40_Exp1_032.zip Data transformation Orbitrap_velos_HCD-40_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-40_Exp1_033 Orbitrap_velos_HCD-40_Exp1_033.zip Data transformation Orbitrap_velos_HCD-40_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-40_Exp1_034 Orbitrap_velos_HCD-40_Exp1_034.zip Data transformation Orbitrap_velos_HCD-40_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-40_Exp1_035 Orbitrap_velos_HCD-40_Exp1_035.zip Data transformation Orbitrap_velos_HCD-40_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-40_Exp1_036 Orbitrap_velos_HCD-40_Exp1_036.zip Data transformation Orbitrap_velos_HCD-40_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N40_mass_spectrometry_v2_maf.tsv

Assay  11

Assay file name: a_exp1_OrbHCD_P35_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD +35 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+35_Exp1_056 Orbitrap_velos_HCD+35_Exp1_056.zip Data transformation Orbitrap_velos_HCD+35_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+35_Exp1_057 Orbitrap_velos_HCD+35_Exp1_057.zip Data transformation Orbitrap_velos_HCD+35_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+35_Exp1_058 Orbitrap_velos_HCD+35_Exp1_058.zip Data transformation Orbitrap_velos_HCD+35_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+35_Exp1_059 Orbitrap_velos_HCD+35_Exp1_059.zip Data transformation Orbitrap_velos_HCD+35_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+35_Exp1_060 Orbitrap_velos_HCD+35_Exp1_060.zip Data transformation Orbitrap_velos_HCD+35_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P35_mass_spectrometry_v2_maf.tsv

Assay  12

Assay file name: a_exp1_QTRAP4000_P60_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 +60 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+60_Exp1_026 4000QTRAP+60_Exp1_026.zip Data transformation 4000QTRAP+60_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+60_Exp1_027 4000QTRAP+60_Exp1_027.zip Data transformation 4000QTRAP+60_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+60_Exp1_028 4000QTRAP+60_Exp1_028.zip Data transformation 4000QTRAP+60_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+60_Exp1_029 4000QTRAP+60_Exp1_029.zip Data transformation 4000QTRAP+60_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+60_Exp1_030 4000QTRAP+60_Exp1_030.zip Data transformation 4000QTRAP+60_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P60_mass_spectrometry_v2_maf.tsv

Assay  13

Assay file name: a_exp1_QExa_P_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QExactive positive (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_positive_Exp1_01 QExactive_positive_Exp1_01.zip Data transformation QExactive_positive_Exp1_Comments.zip Metabolite identification m_exp1_QExa_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_positive_Exp1_02 QExactive_positive_Exp1_02.zip Data transformation QExactive_positive_Exp1_Comments.zip Metabolite identification m_exp1_QExa_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_positive_Exp1_03 QExactive_positive_Exp1_03.zip Data transformation QExactive_positive_Exp1_Comments.zip Metabolite identification m_exp1_QExa_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_positive_Exp1_04 QExactive_positive_Exp1_04.zip Data transformation QExactive_positive_Exp1_Comments.zip Metabolite identification m_exp1_QExa_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex Ultimate 3000 UHPLC system ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Q Exactive electrospray ionization orbitrap QExactive_positive_Exp1_05 QExactive_positive_Exp1_05.zip Data transformation QExactive_positive_Exp1_Comments.zip Metabolite identification m_exp1_QExa_P_mass_spectrometry_v2_maf.tsv

Assay  14

Assay file name: a_exp1_QTOFG6550A_P_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTOF G6550A positive (Agilent)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_positive_Exp1_01 QTOF_G6550A_positive_Exp1_01.zip Data transformation QTOF_G6550A_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_positive_Exp1_02 QTOF_G6550A_positive_Exp1_02.zip Data transformation QTOF_G6550A_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_positive_Exp1_03 QTOF_G6550A_positive_Exp1_03.zip Data transformation QTOF_G6550A_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_positive_Exp1_04 QTOF_G6550A_positive_Exp1_04.zip Data transformation QTOF_G6550A_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Agilent 1290 Infinity UHPLC ZORBAX C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100-1700 Agilent 6550 iFunnel Q-TOF electrospray ionization quadrupole time-of-flight QTOF_G6550A_positive_Exp1_05 QTOF_G6550A_positive_Exp1_05.zip Data transformation QTOF_G6550A_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTOFG6550A_P_mass_spectrometry_v2_maf.tsv

Assay  15

Assay file name: a_exp1_OrbCID_P70_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID +70 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+70_Exp1_026 Orbitrap_velos_CID+70_Exp1_026.zip Data transformation Orbitrap_velos_CID+70_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+70_Exp1_027 Orbitrap_velos_CID+70_Exp1_027.zip Data transformation Orbitrap_velos_CID+70_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+70_Exp1_028 Orbitrap_velos_CID+70_Exp1_028.zip Data transformation Orbitrap_velos_CID+70_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+70_Exp1_029 Orbitrap_velos_CID+70_Exp1_029.zip Data transformation Orbitrap_velos_CID+70_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+70_Exp1_030 Orbitrap_velos_CID+70_Exp1_030.zip Data transformation Orbitrap_velos_CID+70_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P70_mass_spectrometry_v2_maf.tsv

Assay  16

Assay file name: a_exp1_OrbHCD_P15_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD +15 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+15_Exp1_032 Orbitrap_velos_HCD+15_Exp1_032.zip Data transformation Orbitrap_velos_HCD+15_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P15_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+15_Exp1_033 Orbitrap_velos_HCD+15_Exp1_033.zip Data transformation Orbitrap_velos_HCD+15_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P15_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+15_Exp1_034 Orbitrap_velos_HCD+15_Exp1_034.zip Data transformation Orbitrap_velos_HCD+15_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P15_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+15_Exp1_035 Orbitrap_velos_HCD+15_Exp1_035.zip Data transformation Orbitrap_velos_HCD+15_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P15_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+15_Exp1_036 Orbitrap_velos_HCD+15_Exp1_036.zip Data transformation Orbitrap_velos_HCD+15_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P15_mass_spectrometry_v2_maf.tsv

Assay  17

Assay file name: a_exp1_OrbCID_N40_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID -40 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-40_Exp1_008 Orbitrap_velos_CID-40_Exp1_008.zip Data transformation Orbitrap_velos_CID-40_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-40_Exp1_009 Orbitrap_velos_CID-40_Exp1_009.zip Data transformation Orbitrap_velos_CID-40_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-40_Exp1_010 Orbitrap_velos_CID-40_Exp1_010.zip Data transformation Orbitrap_velos_CID-40_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-40_Exp1_011 Orbitrap_velos_CID-40_Exp1_011.zip Data transformation Orbitrap_velos_CID-40_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-40_Exp1_012 Orbitrap_velos_CID-40_Exp1_012.zip Data transformation Orbitrap_velos_CID-40_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N40_mass_spectrometry_v2_maf.tsv

Assay  18

Assay file name: a_exp1_QTRAP4000_P40_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 +40 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+40_Exp1_008 4000QTRAP+40_Exp1_008.zip Data transformation 4000QTRAP+40_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+40_Exp1_009 4000QTRAP+40_Exp1_009.zip Data transformation 4000QTRAP+40_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+40_Exp1_010 4000QTRAP+40_Exp1_010.zip Data transformation 4000QTRAP+40_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+40_Exp1_011 4000QTRAP+40_Exp1_011.zip Data transformation 4000QTRAP+40_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+40_Exp1_012 4000QTRAP+40_Exp1_012.zip Data transformation 4000QTRAP+40_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P40_mass_spectrometry_v2_maf.tsv

Assay  19

Assay file name: a_exp1_QTRAP6500_N_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 6500 negative (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system Kinetex C18 100 Å (1.7 µm, 2.1 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1000 AB SCIEX QTRAP 6500 electrospray ionization hybrid triple quadrupole-linear ion trap QTRAP6500_negative_Exp1_1 QTRAP6500_negative_Exp1_1.zip Data transformation QTRAP6500_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP6500_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system Kinetex C18 100 Å (1.7 µm, 2.1 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1000 AB SCIEX QTRAP 6500 electrospray ionization hybrid triple quadrupole-linear ion trap QTRAP6500_negative_Exp1_2 QTRAP6500_negative_Exp1_2.zip Data transformation QTRAP6500_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP6500_N_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system Kinetex C18 100 Å (1.7 µm, 2.1 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry negative 400-1000 AB SCIEX QTRAP 6500 electrospray ionization hybrid triple quadrupole-linear ion trap QTRAP6500_negative_Exp1_3 QTRAP6500_negative_Exp1_3.zip Data transformation QTRAP6500_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP6500_N_mass_spectrometry_v2_maf.tsv

Assay  20

Assay file name: a_exp1_SYNAPT_P20_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS +20 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+20_Exp1_01 QTOF_SYNAPTG1+20_Exp1_01.zip Data transformation QTOF_SYNAPTG1+20_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P20_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+20_Exp1_02 QTOF_SYNAPTG1+20_Exp1_02.zip Data transformation QTOF_SYNAPTG1+20_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P20_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+20_Exp1_03 QTOF_SYNAPTG1+20_Exp1_03.zip Data transformation QTOF_SYNAPTG1+20_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P20_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+20_Exp1_04 QTOF_SYNAPTG1+20_Exp1_04.zip Data transformation QTOF_SYNAPTG1+20_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P20_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+20_Exp1_05 QTOF_SYNAPTG1+20_Exp1_05.zip Data transformation QTOF_SYNAPTG1+20_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P20_mass_spectrometry_v2_maf.tsv

Assay  21

Assay file name: a_exp1_SYNAPT_P25_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS +25 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+25_Exp1_01 QTOF_SYNAPTG1+25_Exp1_01.zip Data transformation QTOF_SYNAPTG1+25_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+25_Exp1_02 QTOF_SYNAPTG1+25_Exp1_02.zip Data transformation QTOF_SYNAPTG1+25_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+25_Exp1_03 QTOF_SYNAPTG1+25_Exp1_03.zip Data transformation QTOF_SYNAPTG1+25_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+25_Exp1_04 QTOF_SYNAPTG1+25_Exp1_04.zip Data transformation QTOF_SYNAPTG1+25_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+25_Exp1_05 QTOF_SYNAPTG1+25_Exp1_05.zip Data transformation QTOF_SYNAPTG1+25_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P25_mass_spectrometry_v2_maf.tsv

Assay  22

Assay file name: a_exp1_QTRAP4000_N45_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 -45 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-45_Exp1_014 4000QTRAP-45_Exp1_014.zip Data transformation 4000QTRAP-45_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-45_Exp1_015 4000QTRAP-45_Exp1_015.zip Data transformation 4000QTRAP-45_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-45_Exp1_016 4000QTRAP-45_Exp1_016.zip Data transformation 4000QTRAP-45_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-45_Exp1_017 4000QTRAP-45_Exp1_017.zip Data transformation 4000QTRAP-45_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-45_Exp1_018 4000QTRAP-45_Exp1_018.zip Data transformation 4000QTRAP-45_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N45_mass_spectrometry_v2_maf.tsv

Assay  23

Assay file name: a_exp1_QTRAP4000_P50_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 +50 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+50_Exp1_020 4000QTRAP+50_Exp1_020.zip Data transformation 4000QTRAP+50_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+50_Exp1_021 4000QTRAP+50_Exp1_021.zip Data transformation 4000QTRAP+50_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+50_Exp1_022 4000QTRAP+50_Exp1_022.zip Data transformation 4000QTRAP+50_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+50_Exp1_023 4000QTRAP+50_Exp1_023.zip Data transformation 4000QTRAP+50_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+50_Exp1_024 4000QTRAP+50_Exp1_024.zip Data transformation 4000QTRAP+50_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P50_mass_spectrometry_v2_maf.tsv

Assay  24

Assay file name: a_exp1_OrbCID_N50_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID -50 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-50_Exp1_014 Orbitrap_velos_CID-50_Exp1_014.zip Data transformation Orbitrap_velos_CID-50_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-50_Exp1_015 Orbitrap_velos_CID-50_Exp1_015.zip Data transformation Orbitrap_velos_CID-50_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-50_Exp1_016 Orbitrap_velos_CID-50_Exp1_016.zip Data transformation Orbitrap_velos_CID-50_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-50_Exp1_017 Orbitrap_velos_CID-50_Exp1_017.zip Data transformation Orbitrap_velos_CID-50_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-50_Exp1_018 Orbitrap_velos_CID-50_Exp1_018.zip Data transformation Orbitrap_velos_CID-50_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N50_mass_spectrometry_v2_maf.tsv

Assay  25

Assay file name: a_exp1_OrbHCD_N60_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD -60 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-60_Exp1_044 Orbitrap_velos_HCD-60_Exp1_044.zip Data transformation Orbitrap_velos_HCD-60_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-60_Exp1_045 Orbitrap_velos_HCD-60_Exp1_045.zip Data transformation Orbitrap_velos_HCD-60_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-60_Exp1_046 Orbitrap_velos_HCD-60_Exp1_046.zip Data transformation Orbitrap_velos_HCD-60_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-60_Exp1_047 Orbitrap_velos_HCD-60_Exp1_047.zip Data transformation Orbitrap_velos_HCD-60_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-60_Exp1_048 Orbitrap_velos_HCD-60_Exp1_048.zip Data transformation Orbitrap_velos_HCD-60_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N60_mass_spectrometry_v2_maf.tsv

Assay  26

Assay file name: a_exp1_SYNAPT_P35_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS +35 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+35_Exp1_01 QTOF_SYNAPTG1+35_Exp1_01.zip Data transformation QTOF_SYNAPTG1+35_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+35_Exp1_02 QTOF_SYNAPTG1+35_Exp1_02.zip Data transformation QTOF_SYNAPTG1+35_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+35_Exp1_03 QTOF_SYNAPTG1+35_Exp1_03.zip Data transformation QTOF_SYNAPTG1+35_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+35_Exp1_04 QTOF_SYNAPTG1+35_Exp1_04.zip Data transformation QTOF_SYNAPTG1+35_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P35_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+35_Exp1_05 QTOF_SYNAPTG1+35_Exp1_05.zip Data transformation QTOF_SYNAPTG1+35_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P35_mass_spectrometry_v2_maf.tsv

Assay  27

Assay file name: a_exp1_OrbHCD_P30_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD +30 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+30_Exp1_050 Orbitrap_velos_HCD+30_Exp1_050.zip Data transformation Orbitrap_velos_HCD+30_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+30_Exp1_051 Orbitrap_velos_HCD+30_Exp1_051.zip Data transformation Orbitrap_velos_HCD+30_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+30_Exp1_052 Orbitrap_velos_HCD+30_Exp1_052.zip Data transformation Orbitrap_velos_HCD+30_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+30_Exp1_053 Orbitrap_velos_HCD+30_Exp1_053.zip Data transformation Orbitrap_velos_HCD+30_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+30_Exp1_054 Orbitrap_velos_HCD+30_Exp1_054.zip Data transformation Orbitrap_velos_HCD+30_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P30_mass_spectrometry_v2_maf.tsv

Assay  28

Assay file name: a_exp1_QTRAP4000_P30_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 +30 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+30_Exp1_002 4000QTRAP+30_Exp1_002.zip Data transformation 4000QTRAP+30_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+30_Exp1_003 4000QTRAP+30_Exp1_003.zip Data transformation 4000QTRAP+30_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+30_Exp1_004 4000QTRAP+30_Exp1_004.zip Data transformation 4000QTRAP+30_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+30_Exp1_005 4000QTRAP+30_Exp1_005.zip Data transformation 4000QTRAP+30_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+30_Exp1_006 4000QTRAP+30_Exp1_006.zip Data transformation 4000QTRAP+30_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P30_mass_spectrometry_v2_maf.tsv

Assay  29

Assay file name: a_exp1_QTRAP4000_N30_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 -30 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-30_Exp1_002 4000QTRAP-30_Exp1_002.zip Data transformation 4000QTRAP-30_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-30_Exp1_003 4000QTRAP-30_Exp1_003.zip Data transformation 4000QTRAP-30_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-30_Exp1_004 4000QTRAP-30_Exp1_004.zip Data transformation 4000QTRAP-30_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-30_Exp1_005 4000QTRAP-30_Exp1_005.zip Data transformation 4000QTRAP-30_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-30_Exp1_006 4000QTRAP-30_Exp1_006.zip Data transformation 4000QTRAP-30_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N30_mass_spectrometry_v2_maf.tsv

Assay  30

Assay file name: a_exp1_OrbCID_N70_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID -70 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-70_Exp1_026 Orbitrap_velos_CID-70_Exp1_026.zip Data transformation Orbitrap_velos_CID-70_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-70_Exp1_027 Orbitrap_velos_CID-70_Exp1_027.zip Data transformation Orbitrap_velos_CID-70_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-70_Exp1_028 Orbitrap_velos_CID-70_Exp1_028.zip Data transformation Orbitrap_velos_CID-70_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-70_Exp1_029 Orbitrap_velos_CID-70_Exp1_029.zip Data transformation Orbitrap_velos_CID-70_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-70_Exp1_030 Orbitrap_velos_CID-70_Exp1_030.zip Data transformation Orbitrap_velos_CID-70_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N70_mass_spectrometry_v2_maf.tsv

Assay  31

Assay file name: a_exp1_OrbCID_N60_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID -60 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-60_Exp1_020 Orbitrap_velos_CID-60_Exp1_020.zip Data transformation Orbitrap_velos_CID-60_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-60_Exp1_021 Orbitrap_velos_CID-60_Exp1_021.zip Data transformation Orbitrap_velos_CID-60_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-60_Exp1_022 Orbitrap_velos_CID-60_Exp1_022.zip Data transformation Orbitrap_velos_CID-60_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-60_Exp1_023 Orbitrap_velos_CID-60_Exp1_023.zip Data transformation Orbitrap_velos_CID-60_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID-60_Exp1_024 Orbitrap_velos_CID-60_Exp1_024.zip Data transformation Orbitrap_velos_CID-60_Exp1_Comments.zip Orbitrap_velos_CID_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_N60_mass_spectrometry_v2_maf.tsv

Assay  32

Assay file name: a_exp1_OrbHCD_N70_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD -70 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-70_Exp1_050 Orbitrap_velos_HCD-70_Exp1_050.zip Data transformation Orbitrap_velos_HCD-70_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-70_Exp1_051 Orbitrap_velos_HCD-70_Exp1_051.zip Data transformation Orbitrap_velos_HCD-70_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-70_Exp1_052 Orbitrap_velos_HCD-70_Exp1_052.zip Data transformation Orbitrap_velos_HCD-70_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-70_Exp1_053 Orbitrap_velos_HCD-70_Exp1_053.zip Data transformation Orbitrap_velos_HCD-70_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N70_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-70_Exp1_054 Orbitrap_velos_HCD-70_Exp1_054.zip Data transformation Orbitrap_velos_HCD-70_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N70_mass_spectrometry_v2_maf.tsv

Assay  33

Assay file name: a_exp1_OrbHCD_N50_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD -50 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-50_Exp1_038 Orbitrap_velos_HCD-50_Exp1_038.zip Data transformation Orbitrap_velos_HCD-50_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-50_Exp1_039 Orbitrap_velos_HCD-50_Exp1_039.zip Data transformation Orbitrap_velos_HCD-50_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-50_Exp1_040 Orbitrap_velos_HCD-50_Exp1_040.zip Data transformation Orbitrap_velos_HCD-50_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-50_Exp1_041 Orbitrap_velos_HCD-50_Exp1_041.zip Data transformation Orbitrap_velos_HCD-50_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-50_Exp1_042 Orbitrap_velos_HCD-50_Exp1_042.zip Data transformation Orbitrap_velos_HCD-50_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N50_mass_spectrometry_v2_maf.tsv

Assay  34

Assay file name: a_exp1_OrbHCD_P25_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD +25 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+25_Exp1_044 Orbitrap_velos_HCD+25_Exp1_044.zip Data transformation Orbitrap_velos_HCD+25_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+25_Exp1_045 Orbitrap_velos_HCD+25_Exp1_045.zip Data transformation Orbitrap_velos_HCD+25_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+25_Exp1_046 Orbitrap_velos_HCD+25_Exp1_046.zip Data transformation Orbitrap_velos_HCD+25_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+25_Exp1_047 Orbitrap_velos_HCD+25_Exp1_047.zip Data transformation Orbitrap_velos_HCD+25_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P25_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD+25_Exp1_048 Orbitrap_velos_HCD+25_Exp1_048.zip Data transformation Orbitrap_velos_HCD+25_Exp1_Comments.zip Orbitrap_velos_HCD_positive_Exp1_Comment.zip Metabolite identification m_exp1_OrbHCD_P25_mass_spectrometry_v2_maf.tsv

Assay  35

Assay file name: a_exp1_SYNAPT_P30_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS +30 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+30_Exp1_01 QTOF_SYNAPTG1+30_Exp1_01.zip Data transformation QTOF_SYNAPTG1+30_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+30_Exp1_02 QTOF_SYNAPTG1+30_Exp1_02.zip Data transformation QTOF_SYNAPTG1+30_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+30_Exp1_03 QTOF_SYNAPTG1+30_Exp1_03.zip Data transformation QTOF_SYNAPTG1+30_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+30_Exp1_04 QTOF_SYNAPTG1+30_Exp1_04.zip Data transformation QTOF_SYNAPTG1+30_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+30_Exp1_05 QTOF_SYNAPTG1+30_Exp1_05.zip Data transformation QTOF_SYNAPTG1+30_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P30_mass_spectrometry_v2_maf.tsv

Assay  36

Assay file name: a_exp1_OrbCID_P40_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID +40 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+40_Exp1_008 Orbitrap_velos_CID+40_Exp1_008.zip Data transformation Orbitrap_velos_CID+40_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+40_Exp1_009 Orbitrap_velos_CID+40_Exp1_009.zip Data transformation Orbitrap_velos_CID+40_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+40_Exp1_010 Orbitrap_velos_CID+40_Exp1_010.zip Data transformation Orbitrap_velos_CID+40_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+40_Exp1_011 Orbitrap_velos_CID+40_Exp1_011.zip Data transformation Orbitrap_velos_CID+40_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+40_Exp1_012 Orbitrap_velos_CID+40_Exp1_012.zip Data transformation Orbitrap_velos_CID+40_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P40_mass_spectrometry_v2_maf.tsv

Assay  37

Assay file name: a_exp1_OrbElite_P_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap elite positive (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_positive_Exp1_2a Orbitrap_elite_positive_Exp1_2a.zip Data transformation Orbitrap_elite_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_positive_Exp1_2b Orbitrap_elite_positive_Exp1_2b.zip Data transformation Orbitrap_elite_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_positive_Exp1_2c Orbitrap_elite_positive_Exp1_2c.zip Data transformation Orbitrap_elite_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_positive_Exp1_2d Orbitrap_elite_positive_Exp1_2d.zip Data transformation Orbitrap_elite_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_P_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Shimadzu Prominence LC-20AD system Gemini NX-C18 (2 mm x 150 mm; Phenomenex) reverse phase Mass spectrometry positive 400-1050 Thermo Scientific Orbitrap Elite electrospray ionization orbitrap Orbitrap_elite_positive_Exp1_2e Orbitrap_elite_positive_Exp1_2e.zip Data transformation Orbitrap_elite_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbElite_P_mass_spectrometry_v2_maf.tsv

Assay  38

Assay file name: a_exp1_OrbHCD_N80_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos HCD -80 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-80_Exp1_056 Orbitrap_velos_HCD-80_Exp1_056.zip Data transformation Orbitrap_velos_HCD-80_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N80_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-80_Exp1_057 Orbitrap_velos_HCD-80_Exp1_057.zip Data transformation Orbitrap_velos_HCD-80_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N80_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-80_Exp1_058 Orbitrap_velos_HCD-80_Exp1_058.zip Data transformation Orbitrap_velos_HCD-80_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N80_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-80_Exp1_059 Orbitrap_velos_HCD-80_Exp1_059.zip Data transformation Orbitrap_velos_HCD-80_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N80_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry negative 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_HCD-80_Exp1_060 Orbitrap_velos_HCD-80_Exp1_060.zip Data transformation Orbitrap_velos_HCD-80_Exp1_Comments.zip Orbitrap_velos_HCD_negative_Exp1_Comments.zip Metabolite identification m_exp1_OrbHCD_N80_mass_spectrometry_v2_maf.tsv

Assay  39

Assay file name: a_exp1_SYNAPT_P40_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS +40 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+40_Exp1_01 QTOF_SYNAPTG1+40_Exp1_01.zip Data transformation QTOF_SYNAPTG1+40_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+40_Exp1_02 QTOF_SYNAPTG1+40_Exp1_02.zip Data transformation QTOF_SYNAPTG1+40_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+40_Exp1_03 QTOF_SYNAPTG1+40_Exp1_03.zip Data transformation QTOF_SYNAPTG1+40_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+40_Exp1_04 QTOF_SYNAPTG1+40_Exp1_04.zip Data transformation QTOF_SYNAPTG1+40_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P40_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 200-1000 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1+40_Exp1_05 QTOF_SYNAPTG1+40_Exp1_05.zip Data transformation QTOF_SYNAPTG1+40_Exp1_Comments.zip QTOF_SYNAPTG1_positive_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_P40_mass_spectrometry_v2_maf.tsv

Assay  40

Assay file name: a_exp1_QTRAP4000_N40_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 -40 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-40_Exp1_008 4000QTRAP-40_Exp1_008.zip Data transformation 4000QTRAP-40_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-40_Exp1_009 4000QTRAP-40_Exp1_009.zip Data transformation 4000QTRAP-40_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-40_Exp1_010 4000QTRAP-40_Exp1_010.zip Data transformation 4000QTRAP-40_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-40_Exp1_011 4000QTRAP-40_Exp1_011.zip Data transformation 4000QTRAP-40_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N40_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-40_Exp1_012 4000QTRAP-40_Exp1_012.zip Data transformation 4000QTRAP-40_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N40_mass_spectrometry_v2_maf.tsv

Assay  41

Assay file name: a_exp1_SYNAPT_N50_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS -50 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-50_Exp1_01 QTOF_SYNAPTG1-50_Exp1_01.zip Data transformation QTOF_SYNAPTG1-50_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-50_Exp1_02 QTOF_SYNAPTG1-50_Exp1_02.zip Data transformation QTOF_SYNAPTG1-50_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-50_Exp1_03 QTOF_SYNAPTG1-50_Exp1_03.zip Data transformation QTOF_SYNAPTG1-50_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-50_Exp1_04 QTOF_SYNAPTG1-50_Exp1_04.zip Data transformation QTOF_SYNAPTG1-50_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-50_Exp1_05 QTOF_SYNAPTG1-50_Exp1_05.zip Data transformation QTOF_SYNAPTG1-50_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N50_mass_spectrometry_v2_maf.tsv

Assay  42

Assay file name: a_exp1_OrbCID_P50_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID +50 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+50_Exp1_014 Orbitrap_velos_CID+50_Exp1_014.zip Data transformation Orbitrap_velos_CID+50_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+50_Exp1_015 Orbitrap_velos_CID+50_Exp1_015.zip Data transformation Orbitrap_velos_CID+50_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+50_Exp1_016 Orbitrap_velos_CID+50_Exp1_016.zip Data transformation Orbitrap_velos_CID+50_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+50_Exp1_017 Orbitrap_velos_CID+50_Exp1_017.zip Data transformation Orbitrap_velos_CID+50_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P50_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+50_Exp1_018 Orbitrap_velos_CID+50_Exp1_018.zip Data transformation Orbitrap_velos_CID+50_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P50_mass_spectrometry_v2_maf.tsv

Assay  43

Assay file name: a_exp1_OrbCID_P60_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID +60 (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+60_Exp1_020 Orbitrap_velos_CID+60_Exp1_020.zip Data transformation Orbitrap_velos_CID+60_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+60_Exp1_021 Orbitrap_velos_CID+60_Exp1_021.zip Data transformation Orbitrap_velos_CID+60_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+60_Exp1_022 Orbitrap_velos_CID+60_Exp1_022.zip Data transformation Orbitrap_velos_CID+60_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+60_Exp1_023 Orbitrap_velos_CID+60_Exp1_023.zip Data transformation Orbitrap_velos_CID+60_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P60_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Thermo Scientific Dionex UltiMate 3000 XRS System ACQUITY UPLC BEH C8 (1.7 µm, 1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 400-1000 Thermo Scientific Orbitrap Velos Pro electrospray ionization orbitrap Orbitrap_velos_CID+60_Exp1_024 Orbitrap_velos_CID+60_Exp1_024.zip Data transformation Orbitrap_velos_CID+60_Exp1_Comments.zip Orbitrap_velos_CID_positive_Exp1_Comments.zip Metabolite identification m_exp1_OrbCID_P60_mass_spectrometry_v2_maf.tsv

Assay  44

Assay file name: a_exp1_QTRAP4000_N60_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 -60 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-60_Exp1_026 4000QTRAP-60_Exp1_026.zip Data transformation 4000QTRAP-60_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-60_Exp1_027 4000QTRAP-60_Exp1_027.zip Data transformation 4000QTRAP-60_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-60_Exp1_028 4000QTRAP-60_Exp1_028.zip Data transformation 4000QTRAP-60_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-60_Exp1_029 4000QTRAP-60_Exp1_029.zip Data transformation 4000QTRAP-60_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N60_mass_spectrometry_v2_maf.tsv
Standard mix1 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 hybrid triple quadrupole-linear ion trap 4000QTRAP-60_Exp1_030 4000QTRAP-60_Exp1_030.zip Data transformation 4000QTRAP-60_Exp1_Comments.zip 4000QTRAP_negative_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_N60_mass_spectrometry_v2_maf.tsv

Assay  45

Assay file name: a_exp1_QTRAP4000_P45_mass_spectrometry.txt
Technology: mass spectrometry
Platform: QTRAP 4000 +45 (AB Sciex)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+45_Exp1_014 4000QTRAP+45_Exp1_014.zip Data transformation 4000QTRAP+45_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+45_Exp1_015 4000QTRAP+45_Exp1_015.zip Data transformation 4000QTRAP+45_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+45_Exp1_016 4000QTRAP+45_Exp1_016.zip Data transformation 4000QTRAP+45_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+45_Exp1_017 4000QTRAP+45_Exp1_017.zip Data transformation 4000QTRAP+45_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P45_mass_spectrometry_v2_maf.tsv
Standard mix1 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 positive 400-1050 AB SCIEX QTRAP 4000 electrospray ionization hybrid triple quadrupole-linear ion trap 4000QTRAP+45_Exp1_018 4000QTRAP+45_Exp1_018.zip Data transformation 4000QTRAP+45_Exp1_Comments.zip 4000QTRAP_positive_Exp1_Comments.zip Metabolite identification m_exp1_QTRAP4000_P45_mass_spectrometry_v2_maf.tsv

Assay  46

Assay file name: a_exp1_SYNAPT_N30_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G1 HDMS -30 (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-30_Exp1_01 QTOF_SYNAPTG1-30_Exp1_01.zip Data transformation QTOF_SYNAPTG1-30_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-30_Exp1_02 QTOF_SYNAPTG1-30_Exp1_02.zip Data transformation QTOF_SYNAPTG1-30_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-30_Exp1_03 QTOF_SYNAPTG1-30_Exp1_03.zip Data transformation QTOF_SYNAPTG1-30_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-30_Exp1_04 QTOF_SYNAPTG1-30_Exp1_04.zip Data transformation QTOF_SYNAPTG1-30_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N30_mass_spectrometry_v2_maf.tsv
Standard mix1 Extraction chloroform/methanol 1:1 (v/v) Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 100-1500 Waters Synapt G1 HDMS System electrospray ionization quadrupole time-of-flight QTOF_SYNAPTG1-30_Exp1_05 QTOF_SYNAPTG1-30_Exp1_05.zip Data transformation QTOF_SYNAPTG1-30_Exp1_Comments.zip QTOF_SYNAPTG1_negative_Exp1_Comments.zip Metabolite identification m_exp1_SYNAPT_N30_mass_spectrometry_v2_maf.tsv

Assay  47

Assay file name: a_exp1_OrbCID_P30_mass_spectrometry.txt
Technology: mass spectrometry
Platform: Orbitrap velos CID +30 (Thermo Scientific)