MTBLS664: MaHPIC Experiment HuB - Metabolomics analysis of human plasma from patients infected with Plasmodium falciparum and P.vivax for discovery of diagnostic markers of malaria

Abstract

MaHPIC Experimental Description:
This study is based on archived plasma from samples collected between 2011 and 2014. Patients in Thailand who were infected with Plasmodium falciparum (30 subjects), P. vivax (30 subjects), co-infected with P. falciparum and P. vivax (22 subjects) were included, alongside two sets of non-malaria cases: non-malarial febrile illnesses (30 subjects) and healthy controls (30 subjects). Malaria subjects were enrolled under ethics research protocol TMEC 11-033, and non-malaria cases were enrolled under TMEC 14-025, both approved by the Ethical Review Committee of the Faculty of Tropical Medicine, Mahidol University, Thailand. All protocols and documentation were reviewed and sample shipments approved by the Emory IRB. Subjects were enrolled at the Ministry of Public Health (MOPH) Malaria Clinics in the Kanchanaburi and Tak provinces clinic between August 2011 and August 2014.

Within the MaHPIC, this project is known as ‘Experiment HuB’. Samples were obtained in collaborations with Jetsumon Prachumsri, Rapathborn Patrapuvich, Viravarn Luvira, Siriwan Rungin, Teerawat Saeseu, and Nattawan Rachaphaew at the Mahidol Vivax Research Unit and the Hospital for Tropical Diseases at Mahidol University. Untargeted metabolomics results were produced by Dean Jones at Emory University. Quantitative Metabolomics using the Biocrates platform results were produced by Dr. Regina Cordy and Manoj Khadka at Emory University. To access other publicly available results from HuB and other MaHPIC Experiments visit http://plasmodb.org/plasmo/mahpic.jsp. This page will be updated as datasets are released to the public.

Complete list of dataset contributors:
The MaHPIC Consortium, Jeremy D. DeBarry, Mary R. Galinski, Dean P. Jones, Manoj Khadka, Jessica C. Kissinger, Shuzhao Li, Viravarn Luvira, Regina Joice Cordy, Esmeralda VS Meyer, Mustafa Nural, Eric A. Ortland, Rapathborn Patrapuvich, Suman B. Pakala, Nattawan Rachaphaew, Teerawat Saeseu, Siriwan Rungin, ViLinh Tran, Jetsumon P. Sattabongkot, Karan Uppal
Please contact the Informatics Core with any questions / concerns / suggestions - mahpic-infocore@uga.edu

Linked Studies: Malaria Host-Pathogen Interaction Center (MaHPIC)

Click to read more

 Authors: The MaHPIC Consortium, Mary Galinski, Jessica Kissinger, Jeremy DeBarry, Dean Jones, Manoj Khadka, Shuzhao Li, Viravarn Luvira, Regina Joice Cordy, Esmeralda Meyer, Mustafa Nural, Eric Ortland, Rapathborn Patrapuvich, Suman Pakala, Nattawan Rachaphaew, Teerawat Saeseu, Siriwan Rungin, ViLinh Tran, P. Sattabongkot, Karan Uppal

  Release date: 05-Sep-2018

 Status: Public

Organism(s)

BAO:reference compound

NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum

blank

Homo sapiens

NCBITAXON:Homo sapiens;Plasmodium vivax

NCBITAXON:Homo sapiens;Plasmodium falciparum

  Study Design

NCIT:Malaria

Biocrates Absolute IDQp180 kit

CHMO:ultra-performance liquid chromatography-mass spectrometry

MS:flow injection analysis

untargeted metabolites

targeted metabolites

  Experimental Factors

Run order

Batch run order

Diagnosis

Anticoagulant

Freeze-Thaw

Well Position

Protocol Description
Sample collection Samples collected from human subjects enrolled at the Ministry of Public Health (MOPH) Malaria Clinics in the Kanchanaburi and Tak provinces clinic between August 2011 and August 2014. Malaria subjects were enrolled under ethics research protocol TMEC 11-033, and non-malaria cases were enrolled under TMEC 14-025, both approved by the Ethical Review Committee of the Faculty of Tropical Medicine, Mahidol University, Thailand. Patients were clinically classified as:
- Infected with P. falciparum (30 subjects)
- Infected with P. vivax (30 subjects)
- Co-infected with P. falciparum and P. vivax (22 subjects)
- Non-malarial febrile (30 subjects)
- Healthy controls (30 subjects)

Subjects were all adults, at least 18 years old, not pregnant, not treated prior to sample collection. Individuals with uncomplicated malaria cases were recruited for the study. Patients were parasitemic and symptomatic at admission, including some being febrile, but all lacked complications of severe malaria, according to WHO guidelines. Cases of non-malaria febrile illness (NMFI) were recruited as controls from the Fever Clinic of the Hospital for Tropical Diseases at Mahidol University. These individuals were febrile and were malaria-negative by thick smear microscopy and PCR, and had no history of taking antimalarial or antibiotic medications during the two weeks prior to their hospital visit. The NFMI cases were diagnosed as dengue, influenza, co-infection of the two pathogens, or unidentified febrile illness. Healthy individuals were also recruited at the Hospital for Tropical Diseases as a control group. They were afebrile, had no reported history of malaria infection or treatment, were malaria-negative as determined by thick smear and PCR, and were not on any medications.

For healthy and NFMI samples, 1 ml of venous blood was collected in a heparin tube and plasma was aliquoted and frozen at -80 °C. For malaria patients, 1 ml of venous blood was collected in either a heparin or ACD tube, frozen, thawed for aliquoting, and refrozen again. A frozen aliquot was shipped on dry ice to Emory University for high-resolution mass spectrometry and metabolomics analyses.

Sample Selection for Biocrates Targeted Analysis:

For quantitative analysis eighteen of the available samples, 10 infected with malaria (5 high parasitemic cases with negative gametocytemia and under 500 transcripts of Pfs25(measured by PCR), and 5 low parasitemic cases with positive gametocytemia and Pfs25 transcript levels over 500 (measured by PCR)) and 8 with no malaria infection, were analyzed using the Biocrates AbsoluteIDQ (p180 kit) targeted metabolite platform to obtain validated identities and quantifications for a subset of metabolites and to determine species of acylcarnitines, glycerophospholipids and sphingolipids.


Further protocol information can be found in the attached files for this study.
Extraction

Untargeted Analysis

Materials for plasma sample preparation:
Q standard (Qstd):
Pooled plasma from Equitech-Bio (Kerrville, TX); from an unknown number of males and females without demographic information

NIST:
Pooled plasma donated from NIST; from an equal number of healthy men and women aged 40-50 years old.

Stable isotopes:
[13C6]-D-glucose, [15N]-indole, [15N,13C5]-L-methionine, [2-15N]-L-lysine dihydrochloride, [13C5]-L-glutamic acid, [15N]-L-tyrosine, [15N2]-uracil, [3,3-13C2]-cystine, [trimethyl-13C3]-caffeine, [U-13C5, U-15N2]-L-glutamine
Sample Preparation:
Plasma/Serum

C18 standard:
Caffeine (1.5 min, 195.08), Diethyl-toluamide (6-6.6 min, 192.138)

Anion Exchange standards:
Cystine (1-1.5 min, 241.04 (+2))
Cysteine-glutathione disulfide/CySSG (2-4 min, 427.09)
Carboxymethyl-cysteine/CM-cysteine (very low) (3.5-5 min, 180.03)
Glutathione disulfide/GSSG (+1 and +2) (7-8 min, 613.15; 307.08)
Carboxymethyl-glutathione/CM-GSH (7-8 min, 366.09)

Acetonitrile HPLC 99.9% Sigma-Aldrich 34998-4L

Procedure:
1. Sample batches; All samples are randomized to prevent batch degradation in one set of samples. Group individual subjects separately and then randomize the samples within the subject group. Example of a batch: Technical triplicates = 20 samples + 2 qstd = 25 hrs (6 injections total).
2. Thaw 1 batch of samples per day on ice. 1st batch only – include NIST, Qstd, HILIC, C18, and any other pooled reference; all other batches will only need Qstd and other pooled references. Isotopes (internal standards) will also need to be thawed and spiked in all samples.
3. Make stock solution of Acetonitrile/isotope in Eppendorf tube; Per one sample = 100 µl Acetonitrile + 2.5 µl isotope. Triplicates = 20 samples = 2000 µl Acetonitrile + 50 µl isotope. Plasma sample, Qstd, and NIST are prepared the same way.
4. MaHPIC: 30 µl of samples were aliquoted into Eppendorf tubes, if possible, add water to reach 50 µl of total solution. Qstd, and NIST: Pipette 50 µl sample into Eppendorf tube.
5. Pipette 100 µl of ACN:isotope stock solution to Eppendorf tube containing the sample. Keep samples on ice; let ACN crash proteins for 30 mins with a vortex every 15 mins. Centrifuge for 10 mins @ 13.2rpm at 4 ℃ and carefully pipette the supernatant (~100 µl) into autosampler vial. You will be able to see clear separation (cloudy and clear) → pipette only the clear supernatant.
6. The orbitrap will end up with the hi-lo-lo pattern for each sample triplicate.


Biocrates Targeted Analysis


For targeted analysis the abundance of 188 selected metabolites was measured using the Biocrates Absolute IDQp180 kit with samples derived from whole blood plasma.

Briefly, 10 µl of plasma were loaded onto a 96-well kit plate following randomization, and a derivitization reagent and organic solvent added. Supernatants were transferred to a new 96-well plate, mixed with methanol, incubated, and then analyzed using an autosampler maintained at 4 °C.

Kit components were prepared according to Biocrates Absolute IDQp180 kit manufacturer's instructions.
Plasma samples were vortexed after thawing and centrifuged at 4 °C for 5 mins at 2750 X g (as the QCs) before loading on the kit plate.

Sample extraction was performed according to manufacturer instruction:
1. Remove the plastic lid of the AbsoluteIDQ kit plate. Add 10 µl of the ISTD to all wells of the plate with exception of the blank well position A1.
2. Use a single channel pipette to accurately pipette 10 µl of the sample (PBS for zero samples, Biocrates calibration standards, QCs, and your samples) onto the center of the spot. Gently touch the filter inserts with the pipette tip while pipetting the samples.
3. Dry samples for 30 min at room temperature under nitrogen using a nitrogen evaporator. (Note: Make sure the evaporator needles are at least 5 mm above the filter inserts. Adjust the pressure at the nitrogen pressure to about 3-4 bars and check that there is a nitrogen flow at the end of the evaporator needles.)
4. Prepare the pre-mix and derivatization solution.
5. Use the derivatization solution immediately and pipette 50 µl to each well.
6. Cover the plate with the plastic lid. Let the reaction take place for 20 mins at room temperature. (Note: Ineffective removal of excess of PITC and pyridine may result in poor mass spectrometry results.)
7. Remove the plastic lid. Dry the plate in the nitrogen evaporator for 60 mins.
8. Add 300 µl of extraction solvent to each well.
9. Cover the plate with the plastic lid again. Shake the plate at maximum of 450 rpm at room temperature for 30 mins.
10. Centrifuge the kit plate for 2 minutes at 500 X g (make sure the centrifuge is balanced). Visually check that the fill level is the same in all wells of the capture plate. If not, repeat and apply higher g or higher pressure, respectively.
11. Carefully remove the tape from the sides of the kit plate. Separate the lower capture plate (containing the samples extracts, labeled “Use for FIA”) from the upper filter plate. Make sure nothing spills or splashes over during this process.
12. Remove 50 µl from each well of the capture plate (labeled "Use of FIA") and transfer it to the empty 96 deep well plate labeled “Use for LC”. Remove 10 µl from each well of the capture plate (labeled “Use for FIA”) and transfer it to the empty deep well plate labeled “Use for FIA dilution- if required”.
13. Use the plate labeled “Use for LC” to dilute extracts for LC. Add 450 µl of 40% methanol (in HPLC grade water) to each well and seal the plate with a silicone mat. Make sure that the silicone mat is seated correctly on the plate. Firmly press the mat’s naps into the wells. Shake for 2 mins at 600 rpm. Shake for 2 mins at 600 rpm.
14. Use capture plate labeled “Use for FIA dilution-If required”. Add 490 µl of FIA mobile phase to each well and seal the plate with a silicone mat. Make sure that the silicone mat is seated correctly on the plate. Firmly press the mat’s naps into the wells. Shake for 2 mins at 600 rpm.
15. Both plates, labeled "Use for LC" and "Use for FIA dilution-If required", are ready for LC-MS/MS and FIA-MS/MS analytics, respectively. Place the sealed plates into the autosampler at 10 °C or store 4 °C.

Chromatography

Untargeted Analysis

Samples were analysed using a Dionex Ultimate 3000 LC coupled with High Field QExactive. Each sample was run in triplicate with dual chromatography (AE/C18/HILIC*) and 5-10 µl injection volume on each column. (HFQE switches between polarities without having to wait for 2 hrs in between polarity switching.)

Chromatography Columns*
Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific)
TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical)

A detailed assay protocol can be found in study file Metabolomics Core - B_Thailand_19FEB2015 - HFQE Setup_V1_05022018


Biocrates Targeted Analysis

Samples were analyzed using a SCIEX Exion LC and QTRAP 5500 mass spectrometer. Each sample was analyzed in two ways:

1) Metabolites were measured via LC-MS (positive ionization mode, sample injected using a separation column)
Precolumn; SecurityGuard, Phenomenex, C18, 4 X 3 mm
Chomatography column; Agilent Zorbax Eclipse XDB C18, 3.0 X 100 m, 3.5 µm
Mobile phase: water with 0.2% formic acid (Solvent A), acetonitrile with 0.2% formic acid (Solvent B)
LC-MS results were produced using only positive mode and produced one raw wiff file per samples.

2) Lipids were measured FIA (positive and negative ionization mode, sample injected without a separation column) generating two sets of results for each sample.
Mobile phase: Biocrates Solvent I diluted with 290 ml of methanol
FIA results were produced using both positive and negative modes and produced two raw wiff files per sample.

A detailed Biocrates assay protocol can be found in study file E03_HuB_SE30_E06_E07_Metabolomics_Lipidomics_SOP_13Dec2017

Mass spectrometry

Untargeted Analysis

Sample were analysed using a HFQexactive with the following optimized settings;

Positive Mode:
- HESI probe with S-lens combination for ESI
- MS1 mode scanning m/z range of 85-1275
- Resolution - 120,000
- maximum number of ions collected – 1x106
- The maximum injection time - 200
- capillary temperature - 300 °C
- aux gas heater temp - 200 °C
- spray voltage – 3.5 kV
- sheath gas – 45
- auxillary gas flow – 25
- sweep gas flow – 1
- S-lens RF level – 69

Negative Mode:
- HESI probe with S-lens combination for ESI
- MS1 mode scanning m/z range of 85-1275
- Resolution - 120,000
- maximum number of ions collected – 1x106
- The maximum injection time - 200
- capillary temperature - 300 °C
- aux gas heater temp - 200 °C
- spray voltage – 3.0 kV
- sheath gas – 45
- auxiliary gas flow – 25
- sweep gas flow – 1
- S-lens RF level – 69


Biocrates Targeted Analysis

ABSCIEX QTRAP5500 Mass Spectomter
Mass spectrometry settings
Instrument - Parameter - Method (LC or FIA)
Autosampler - Injection volume - 10 µl (LC) - 20 µl (FIA)
Column oven - Temp - 50 (LC) - Off (FIA)
Mass Spectrometer - CAD - Medium/6 (LC) - Medium/6 (FIA)
Mass Spectrometer - CUR - 20 (LC) - 20 (FIA)
Mass Spectrometer - Gas 1 - 40 (LC) - 40 (FIA)
Mass Spectrometer - Gas 2 - 50 (LC) - 50 (FIA)
Mass Spectrometer - ISTD - 5500 (LC) - Pos 5500/Neg -4000 (FIA)
Mass Spectrometer - TEM - 500 (LC) - 200 (FIA)
Mass Spectrometer - x-axis - 5 (LC) - 5 (FIA)
Mass Spectrometer - y-axis - 5 (LC) - 5 (FIA)

Data transformation

Untargeted Analysis


Data Analysis - .raw → .cdf → apLCMS
apLCMS is a set of algorithms written to work with the statistical R program. In this set of algorithms, large capacities of LCMS data can be analyzed by realigning the m/z based on certain parameters. The output of apLCMS includes retention times, m/z features that appeared in the LCMS run, and also the ion intensities of each of these m/z features for every sample. The data will be used for further data analysis.

Files were converted to .cdf using Thermo File Converter and then to apLCMS.

Quality Assurance:
1. Five standards were chosen and graphed out to view the intensity over the entire set run. The standards provide information and assurance that the plasma samples were acceptable for further analysis.
2. Total Ion intensity was used as a good indicator on whether the batch was interrupted midway or not.

Data Analysis and Quality Assurance
1. xMSanalyzer: used for data extraction and quality evaluation (https://sourceforge.net/projects/xmsanalyzer/).
All batches are ran together as a whole with xMSanalyzer (include the cdf, profile, rawprof, etc). The r script will run through multiple parameter settings. xMSanalzyer will merge different parameter settings and discard anything with a CV of higher than 50% and generate sample and quality reports. This information is included in the feature table worksheet.
2. Batch-effect evaluation and correction performed using PCA.
Batch-effect correction is performed using ComBat [1] implemented in the “sva” package in R Bioconductor. PCA plots are generated to verify.


Biocrates Targeted Analysis

Before the samples are extracted and run in the LC-MS, the kit plate was registered and Biocrates 10-digit barcode generated for each sample and kit plate using the Biocrates METIDQ software. During kit registration and barcode generation, sample metadata was also entered into METIDQ including the MaHPIC barcode, MaHPIC experiment #, TP, sample volume, etc. The samples were then randomized and batch file was generated. The acquisition method files (KIT2_LC_5504.dam, KIT3_FIA_neg.dam, KIT3_FIA_pos.dam) and the result method file were made available by Biocrates during first installation of the kit. Those files were used for subsequent data acquisition and analysis. The raw data (.wiff) files are used for calculation of analyte concentration and manual check of peak integration in Analyst 1.6.3. The result is obtained was further validated for calibration standards and quality control samples in METIDQ and the final result was exported as .csv file.


Ref:
[1] Johnson WE, Li C & Rabinovic A. Adjusting batch effects in microarray expression data using empirical Bayes methods. Biostatistics 2007 Jan;8(1):118-27. DOI: 10.1093/biostatistics/kxj037
Metabolite identification

Untargeted Analysis


Metabolite Annotation:
Annotation was performed using xMSannotator [1].
Specifications:
Chemical databases used for annotations: HMDB (release v3.6) LipidMaps (Version 2016)
chemical_ID: HMDB ID of the matching chemical
chemical_ID: LipidMaps ID of the matching chemical
Score_category Confidence level assigned by xMSannotator based on the the mz, retention time, intensity and Adduct rules

Description of score categories: (Stage 4 of xMSannotator)
3: High confidence matches that satisfy all criteria (correlated and co-eluting ions that are in the same module and satisfy abundance ratio checks for isotopes and multiple Ms)
2: Medium confidence match4e: includes chemicals for which all above criteria are satisfied but the ions are not in the same module even though they are correlated. - This category also includes M+H matches that are enriched based on the pathway level information that builds confidence in a match if there are other high scoring matches for chemicals that are in the same KEGG pathway and are also in the same module.
1: Low confidence match: includes matches where either 2M or 3M adducts are present but no single M adduct is present.
0: No confidence match: includes matches where ions are correlated and in the same module, but the delta retention time is greater than the maximum threshold; or if the M+1 or M+2 form is present in the absence of M. This category also includes M+H matches that can not be associated with a single m/z.

Metabolites identified using xMSannotator score of 2 or 3, corresponding to high or very high confidence, respectively.

Ref:
[1] Uppal K, Walker DI, and Jones DP. xMSannotator: An R Package for Network-Based Annotation of High-Resolution Metabolomics Data. Anal Chem. 2017 Jan 17; 89(2): 1063–1067.


Biocrates Targeted Analysis

Data were extracted using the Biocrates MetIDQ software based on co-elution with reference standards, and a set of calibration standards for quantification.


Further information relating to the metabolites identified can be found in the .xlsx files attached for this study.
Source Name Organism Organism part Protocol REF Sample Name Diagnosis Anticoagulant Freeze-Thaw
nist Homo sapiens blood plasma Sample collection nist N/A N/A N/A
q3June2014a Homo sapiens blood plasma Sample collection q3June2014a N/A N/A N/A
2416440 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416440 Plasmodium falciparum ACD 1
2416441 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416441 Plasmodium falciparum heparin 1
2416442 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416442 Plasmodium falciparum heparin 1
2416443 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416443 Plasmodium falciparum ACD 1
2416444 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416444 Plasmodium falciparum ACD 1
2416405 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416405 Plasmodium vivax heparin 1
2416406 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416406 Plasmodium vivax heparin 1
2416407 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416407 Plasmodium vivax Not Recorded 1
2416408 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416408 Plasmodium vivax heparin 1
2416409 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416409 Plasmodium vivax heparin 1
2416540 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416540 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax ACD 1
2416541 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416541 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416542 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416542 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416543 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416543 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416544 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416544 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416480 Homo sapiens blood plasma Sample collection 2416480 Healthy heparin 0
2416481 Homo sapiens blood plasma Sample collection 2416481 Healthy heparin 0
2416482 Homo sapiens blood plasma Sample collection 2416482 Healthy heparin 0
2416483 Homo sapiens blood plasma Sample collection 2416483 Healthy heparin 0
2416484 Homo sapiens blood plasma Sample collection 2416484 Healthy heparin 0
q3June2014b Homo sapiens blood plasma Sample collection q3June2014b N/A N/A N/A
2416520 Homo sapiens blood plasma Sample collection 2416520 Non-Malaria Febrile heparin 0
2416521 Homo sapiens blood plasma Sample collection 2416521 Non-Malaria Febrile heparin 0
2416522 Homo sapiens blood plasma Sample collection 2416522 Non-Malaria Febrile heparin 0
2416523 Homo sapiens blood plasma Sample collection 2416523 Non-Malaria Febrile heparin 0
2416524 Homo sapiens blood plasma Sample collection 2416524 Non-Malaria Febrile heparin 0
2416445 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416445 Plasmodium falciparum ACD 1
2416446 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416446 Plasmodium falciparum heparin 1
2416447 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416447 Plasmodium falciparum heparin 1
2416448 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416448 Plasmodium falciparum heparin 1
2416449 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416449 Plasmodium falciparum heparin 1
2416400 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416400 Plasmodium vivax heparin 1
2416401 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416401 Plasmodium vivax heparin 1
2416402 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416402 Plasmodium vivax heparin 1
2416403 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416403 Plasmodium vivax heparin 1
2416404 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416404 Plasmodium vivax heparin 1
2416545 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416545 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416546 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416546 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416547 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416547 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax ACD 1
2416548 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416548 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax ACD 1
2416549 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416549 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
q3June2014c Homo sapiens blood plasma Sample collection q3June2014c N/A N/A N/A
2416485 Homo sapiens blood plasma Sample collection 2416485 Healthy heparin 0
2416486 Homo sapiens blood plasma Sample collection 2416486 Healthy heparin 0
2416487 Homo sapiens blood plasma Sample collection 2416487 Healthy heparin 0
2416488 Homo sapiens blood plasma Sample collection 2416488 Healthy heparin 0
2416489 Homo sapiens blood plasma Sample collection 2416489 Healthy heparin 0
2416525 Homo sapiens blood plasma Sample collection 2416525 Non-Malaria Febrile heparin 0
2416526 Homo sapiens blood plasma Sample collection 2416526 Non-Malaria Febrile heparin 0
2416527 Homo sapiens blood plasma Sample collection 2416527 Non-Malaria Febrile heparin 0
2416528 Homo sapiens blood plasma Sample collection 2416528 Non-Malaria Febrile heparin 0
2416529 Homo sapiens blood plasma Sample collection 2416529 Non-Malaria Febrile heparin 0
2416450 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416450 Plasmodium falciparum ACD 1
2416451 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416451 Plasmodium falciparum heparin 1
2416452 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416452 Plasmodium falciparum ACD 1
2416453 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416453 Plasmodium falciparum heparin 1
2416454 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416454 Plasmodium falciparum heparin 1
2416395 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416395 Plasmodium vivax heparin 1
2416396 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416396 Plasmodium vivax heparin 1
2416397 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416397 Plasmodium vivax heparin 1
2416398 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416398 Plasmodium vivax heparin 1
2416399 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416399 Plasmodium vivax heparin 1
q3June2014d Homo sapiens blood plasma Sample collection q3June2014d N/A N/A N/A
2416550 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416550 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416551 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416551 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax ACD 1
2416552 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416552 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax ACD 1
2416553 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416553 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax ACD 1
2416554 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416554 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416490 Homo sapiens blood plasma Sample collection 2416490 Healthy heparin 0
2416491 Homo sapiens blood plasma Sample collection 2416491 Healthy heparin 0
2416492 Homo sapiens blood plasma Sample collection 2416492 Healthy heparin 0
2416493 Homo sapiens blood plasma Sample collection 2416493 Healthy heparin 0
2416494 Homo sapiens blood plasma Sample collection 2416494 Healthy heparin 0
2416500 Homo sapiens blood plasma Sample collection 2416500 Non-Malaria Febrile heparin 0
2416501 Homo sapiens blood plasma Sample collection 2416501 Non-Malaria Febrile heparin 0
2416502 Homo sapiens blood plasma Sample collection 2416502 Non-Malaria Febrile heparin 0
2416503 Homo sapiens blood plasma Sample collection 2416503 Non-Malaria Febrile heparin 0
2416504 Homo sapiens blood plasma Sample collection 2416504 Non-Malaria Febrile heparin 0
2416455 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416455 Plasmodium falciparum heparin 1
2416456 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416456 Plasmodium falciparum heparin 1
2416457 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416457 Plasmodium falciparum heparin 1
2416458 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416458 Plasmodium falciparum heparin 1
2416459 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416459 Plasmodium falciparum heparin 1
q3June2014e Homo sapiens blood plasma Sample collection q3June2014e N/A N/A N/A
q3June2014f Homo sapiens blood plasma Sample collection q3June2014f N/A N/A N/A
2416214 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416214 Plasmodium vivax heparin 1
2416215 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416215 Plasmodium vivax heparin 1
2416296 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416296 Plasmodium vivax heparin 1
2416393 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416393 Plasmodium vivax heparin 1
2416394 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416394 Plasmodium vivax heparin 1
2416535 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416535 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416536 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416536 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416537 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416537 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416538 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416538 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416539 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416539 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax ACD 1
2416495 Homo sapiens blood plasma Sample collection 2416495 Healthy heparin 0
2416496 Homo sapiens blood plasma Sample collection 2416496 Healthy heparin 0
2416497 Homo sapiens blood plasma Sample collection 2416497 Healthy heparin 0
2416498 Homo sapiens blood plasma Sample collection 2416498 Healthy heparin 0
2416499 Homo sapiens blood plasma Sample collection 2416499 Healthy heparin 0
2416505 Homo sapiens blood plasma Sample collection 2416505 Non-Malaria Febrile heparin 0
2416506 Homo sapiens blood plasma Sample collection 2416506 Non-Malaria Febrile heparin 0
2416507 Homo sapiens blood plasma Sample collection 2416507 Non-Malaria Febrile heparin 0
2416508 Homo sapiens blood plasma Sample collection 2416508 Non-Malaria Febrile heparin 0
2416509 Homo sapiens blood plasma Sample collection 2416509 Non-Malaria Febrile heparin 0
q3June2014g Homo sapiens blood plasma Sample collection q3June2014g N/A N/A N/A
2416460 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416460 Plasmodium falciparum heparin 1
2416461 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416461 Plasmodium falciparum heparin 1
2416462 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416462 Plasmodium falciparum heparin 1
2416463 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416463 Plasmodium falciparum heparin 1
2416464 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416464 Plasmodium falciparum heparin 1
2416470 Homo sapiens blood plasma Sample collection 2416470 Healthy heparin 0
2416471 Homo sapiens blood plasma Sample collection 2416471 Healthy heparin 0
2416472 Homo sapiens blood plasma Sample collection 2416472 Healthy heparin 0
2416473 Homo sapiens blood plasma Sample collection 2416473 Healthy heparin 0
2416474 Homo sapiens blood plasma Sample collection 2416474 Healthy heparin 0
2416510 Homo sapiens blood plasma Sample collection 2416510 Non-Malaria Febrile heparin 0
2416511 Homo sapiens blood plasma Sample collection 2416511 Non-Malaria Febrile heparin 0
2416512 Homo sapiens blood plasma Sample collection 2416512 Non-Malaria Febrile heparin 0
2416513 Homo sapiens blood plasma Sample collection 2416513 Non-Malaria Febrile heparin 0
2416514 Homo sapiens blood plasma Sample collection 2416514 Non-Malaria Febrile heparin 0
2416209 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416209 Plasmodium vivax heparin 1
2416210 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416210 Plasmodium vivax heparin 1
2416211 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416211 Plasmodium vivax heparin 1
2416212 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416212 Plasmodium vivax heparin 1
2416213 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416213 Plasmodium vivax heparin 1
q3June2014h Homo sapiens blood plasma Sample collection q3June2014h N/A N/A N/A
q3June2014i Homo sapiens blood plasma Sample collection q3June2014i N/A N/A N/A
2416475 Homo sapiens blood plasma Sample collection 2416475 Healthy heparin 0
2416476 Homo sapiens blood plasma Sample collection 2416476 Healthy heparin 0
2416477 Homo sapiens blood plasma Sample collection 2416477 Healthy heparin 0
2416478 Homo sapiens blood plasma Sample collection 2416478 Healthy heparin 0
2416479 Homo sapiens blood plasma Sample collection 2416479 Healthy heparin 0
2416465 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416465 Plasmodium falciparum heparin 1
2416466 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416466 Plasmodium falciparum heparin 1
2416467 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416467 Plasmodium falciparum heparin 1
2416468 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416468 Plasmodium falciparum heparin 1
2416469 NCBITAXON:Homo sapiens;Plasmodium falciparum blood plasma Sample collection 2416469 Plasmodium falciparum heparin 1
2416515 Homo sapiens blood plasma Sample collection 2416515 Non-Malaria Febrile heparin 0
2416516 Homo sapiens blood plasma Sample collection 2416516 Non-Malaria Febrile heparin 0
2416517 Homo sapiens blood plasma Sample collection 2416517 Non-Malaria Febrile heparin 0
2416518 Homo sapiens blood plasma Sample collection 2416518 Non-Malaria Febrile heparin 0
2416519 Homo sapiens blood plasma Sample collection 2416519 Non-Malaria Febrile heparin 0
2416176 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416176 Plasmodium vivax heparin 1
2416200 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416200 Plasmodium vivax heparin 1
2416201 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416201 Plasmodium vivax heparin 1
2416202 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416202 Plasmodium vivax heparin 1
2416203 NCBITAXON:Homo sapiens;Plasmodium vivax blood plasma Sample collection 2416203 Plasmodium vivax heparin 1
2416555 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416555 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
2416556 NCBITAXON:Homo sapiens;Plasmodium vivax;Plasmodium falciparum blood plasma Sample collection 2416556 NCBITAXON:Plasmodium falciparum + NCBITAXON:Plasmodium vivax heparin 1
q3June2014j Homo sapiens blood plasma Sample collection q3June2014j N/A N/A N/A
nist2 Homo sapiens blood plasma Sample collection nist2 N/A N/A N/A
Blank blank solvent Sample collection Blank N/A N/A N/A
p180 Cal1 BAO:reference compound mixture Sample collection p180 Cal1 N/A N/A N/A
p180 Cal2 BAO:reference compound mixture Sample collection p180 Cal2 N/A N/A N/A
p180 Cal3 BAO:reference compound mixture Sample collection p180 Cal3 N/A N/A N/A
p180 Cal4 BAO:reference compound mixture Sample collection p180 Cal4 N/A N/A N/A
p180 Cal5 BAO:reference compound mixture Sample collection p180 Cal5 N/A N/A N/A
p180 Cal6 BAO:reference compound mixture Sample collection p180 Cal6 N/A N/A N/A
p180 Cal7 BAO:reference compound mixture Sample collection p180 Cal7 N/A N/A N/A
p180_QC1 Homo sapiens blood plasma Sample collection p180_QC1 N/A N/A N/A
p180_QC2 Homo sapiens blood plasma Sample collection p180_QC2 N/A N/A N/A
p180_QC3 Homo sapiens blood plasma Sample collection p180_QC3 N/A N/A N/A
PBS BAO:reference compound phosphate buffered saline Sample collection PBS N/A N/A N/A

Assay  1

Assay file name: a_hub_biocrates_lcms.txt
Technology: mass spectrometry
Platform: Liquid Chromatography MS - Positive (LC-MS (Positive))

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Guard column 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 Well Position
Blank Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT2-0-5504_1020804070_01_0_1_1_01_10000001.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 1
Blank Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT2-0-5504_1020804070_01_0_1_2_01_10000001.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 1
Blank Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT2-0-5504_1020804070_01_0_1_3_01_10000001.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 1
p180 Cal5 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal5 KIT2-0-5504_1020804070_02_0_1_1_16_20000615.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 2
2416461 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416461 KIT2-0-5504_1020804070_07_0_1_1_00_1020803962.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 7
2416466 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416466 KIT2-0-5504_1020804070_11_0_1_1_00_1020803924.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 11
PBS Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_13 KIT2-0-5504_1020804070_13_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 13
p180 Cal6 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal6 KIT2-0-5504_1020804070_14_0_1_1_17_20000616.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 14
p180_QC2 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_16 KIT2-0-5504_1020804070_16_0_1_1_00_1020803614.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 16
2416526 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416526 KIT2-0-5504_1020804070_17_0_1_1_00_1020804008.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 17
2416511 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416511 KIT2-0-5504_1020804070_19_0_1_1_00_1020804065.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 19
2416473 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416473 KIT2-0-5504_1020804070_23_0_1_1_00_1020804051.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 23
PBS Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_25 KIT2-0-5504_1020804070_25_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 25
p180 Cal7 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal7 KIT2-0-5504_1020804070_26_0_1_1_18_20000617.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 26
2416454 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416454 KIT2-0-5504_1020804070_28_0_1_1_00_1020803894.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 28
2416468 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416468 KIT2-0-5504_1020804070_32_0_1_1_00_1020803943.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 32
PBS Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_37 KIT2-0-5504_1020804070_37_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 37
p180_QC1 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1 KIT2-0-5504_1020804070_38_0_1_1_03_721029.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 38
2416472 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416472 KIT2-0-5504_1020804070_41_0_1_1_00_1020803981.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 41
p180_QC2 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_44 KIT2-0-5504_1020804070_44_0_1_1_00_1020803633.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 44
p180 Cal1 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal1 KIT2-0-5504_1020804070_49_0_1_1_02_20000611.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 49
p180_QC2 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_50 KIT2-0-5504_1020804070_50_0_1_1_04_721046.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 50
2416498 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416498 KIT2-0-5504_1020804070_53_0_1_1_00_1020803996.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 53
2416484 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416484 KIT2-0-5504_1020804070_55_0_1_1_00_1020803977.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 55
2416459 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416459 KIT2-0-5504_1020804070_58_0_1_1_00_1020803958.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 58
p180 Cal2 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal2 KIT2-0-5504_1020804070_61_0_1_1_13_20000612.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 61
p180_QC3 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3 KIT2-0-5504_1020804070_62_0_1_1_05_721050.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 62
2416467 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416467 KIT2-0-5504_1020804070_63_0_1_1_00_1020803939.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 63
2416448 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416448 KIT2-0-5504_1020804070_67_0_1_1_00_1020803875.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 67
2416442 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416442 KIT2-0-5504_1020804070_71_0_1_1_00_1020803910.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 71
2416451 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416451 KIT2-0-5504_1020804070_72_0_1_1_00_1020803880.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 72
p180 Cal3 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal3 KIT2-0-5504_1020804070_73_0_1_1_14_20000613.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 73
p180_QC2 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_83 KIT2-0-5504_1020804070_83_0_1_1_00_1020803648.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 83
2416517 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416517 KIT2-0-5504_1020804070_84_0_1_1_00_1020804027.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 84
p180 Cal4 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal4 KIT2-0-5504_1020804070_85_0_1_1_15_20000614.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 85
2416441 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416441 KIT2-0-5504_1020804070_88_0_1_1_00_1020803905.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 88
2416505 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416505 KIT2-0-5504_1020804070_90_0_1_1_00_1020804012.wiff Data transformation Metabolite identification m_hub_BIOCRATES_lcms.tsv 90

Assay  2

Assay file name: a_hub_biocrates_neg_fia.txt
Technology: mass spectrometry
Platform: Flow Injection Analysis MS - Alternating (FIA-MS (Alternating))

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Guard column 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 Well Position
Blank Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020804084_01_1_1_1_01_10000001.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 1
Blank Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020804084_01_1_1_2_01_10000001.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 1
Blank Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020804084_01_1_1_3_01_10000001.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 1
2416461 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416461 KIT3-0-5504_1020804084_07_1_1_1_00_1020803962.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 7
2416466 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416466 KIT3-0-5504_1020804084_11_1_1_1_00_1020803924.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 11
PBS Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_13 KIT3-0-5504_1020804084_13_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 13
p180_QC2 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_16 KIT3-0-5504_1020804084_16_1_1_1_00_1020803614.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 16
2416526 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416526 KIT3-0-5504_1020804084_17_1_1_1_00_1020804008.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 17
2416511 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416511 KIT3-0-5504_1020804084_19_1_1_1_00_1020804065.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 19
2416473 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416473 KIT3-0-5504_1020804084_23_1_1_1_00_1020804051.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 23
PBS Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_25 KIT3-0-5504_1020804084_25_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 25
2416454 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416454 KIT3-0-5504_1020804084_28_1_1_1_00_1020803894.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 28
2416468 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416468 KIT3-0-5504_1020804084_32_1_1_1_00_1020803943.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 32
PBS Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_37 KIT3-0-5504_1020804084_37_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 37
p180_QC1 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1 KIT3-0-5504_1020804084_38_1_1_1_03_721029.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 38
2416472 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416472 KIT3-0-5504_1020804084_41_1_1_1_00_1020803981.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 41
p180_QC2 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_44 KIT3-0-5504_1020804084_44_1_1_1_00_1020803633.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 44
p180_QC2 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_50 KIT3-0-5504_1020804084_50_1_1_1_04_721046.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 50
2416498 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416498 KIT3-0-5504_1020804084_53_1_1_1_00_1020803996.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 53
2416484 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416484 KIT3-0-5504_1020804084_55_1_1_1_00_1020803977.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 55
2416459 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416459 KIT3-0-5504_1020804084_58_1_1_1_00_1020803958.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 58
p180_QC3 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3 KIT3-0-5504_1020804084_62_1_1_1_05_721050.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 62
2416467 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416467 KIT3-0-5504_1020804084_63_1_1_1_00_1020803939.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 63
2416448 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416448 KIT3-0-5504_1020804084_67_1_1_1_00_1020803875.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 67
2416442 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416442 KIT3-0-5504_1020804084_71_1_1_1_00_1020803910.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 71
2416451 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416451 KIT3-0-5504_1020804084_72_1_1_1_00_1020803880.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 72
p180_QC2 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_83 KIT3-0-5504_1020804084_83_1_1_1_00_1020803648.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 83
2416517 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416517 KIT3-0-5504_1020804084_84_1_1_1_00_1020804027.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 84
2416441 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416441 KIT3-0-5504_1020804084_88_1_1_1_00_1020803905.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 88
2416505 Extraction Chromatography SecurityGuard C18 (3 mm x 4 mm; Phenomenex) Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2416505 KIT3-0-5504_1020804084_90_1_1_1_00_1020804012.wiff Data transformation Metabolite identification m_hub_BIOCRATES_fia.tsv 90

Assay  3

Assay file name: a_hub_hilicpos.txt
Technology: mass spectrometry
Platform: Exactive (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 Batch run order Run order
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_001 VT_150411_001.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 1
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_003 VT_150411_003.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 3
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_005 VT_150411_005.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 5
q3June2014a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_007 VT_150411_007.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 7
q3June2014a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_009 VT_150411_009.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 9
q3June2014a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_011 VT_150411_011.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 11
2416440 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_013 VT_150411_013.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 13
2416440 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_015 VT_150411_015.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 15
2416440 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_017 VT_150411_017.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 17
2416441 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_019 VT_150411_019.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 19
2416441 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_021 VT_150411_021.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 21
2416441 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_023 VT_150411_023.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 23
2416442 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_025 VT_150411_025.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 25
2416442 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_027 VT_150411_027.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 27
2416442 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_029 VT_150411_029.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 29
2416443 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_031 VT_150411_031.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 31
2416443 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_033 VT_150411_033.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 33
2416443 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_035 VT_150411_035.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 35
2416444 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_037 VT_150411_037.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 37
2416444 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_039 VT_150411_039.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 39
2416444 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_041 VT_150411_041.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 41
2416405 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_043 VT_150411_043.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 43
2416405 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_045 VT_150411_045.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 45
2416405 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_047 VT_150411_047.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 47
2416406 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_049 VT_150411_049.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 49
2416406 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_051 VT_150411_051.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 51
2416406 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_053 VT_150411_053.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 53
2416407 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_055 VT_150411_055.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 55
2416407 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_057 VT_150411_057.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 57
2416407 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_059 VT_150411_059.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 59
2416408 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_061 VT_150411_061.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 61
2416408 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_063 VT_150411_063.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 63
2416408 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_065 VT_150411_065.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 65
2416409 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_067 VT_150411_067.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 67
2416409 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_069 VT_150411_069.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 69
2416409 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_071 VT_150411_071.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 71
2416540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_073 VT_150411_073.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 73
2416540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_075 VT_150411_075.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 75
2416540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_077 VT_150411_077.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 77
2416541 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_079 VT_150411_079.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 79
2416541 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_081 VT_150411_081.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 81
2416541 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_083 VT_150411_083.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 83
2416542 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_085 VT_150411_085.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 85
2416542 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_087 VT_150411_087.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 87
2416542 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_089 VT_150411_089.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 89
2416543 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_091 VT_150411_091.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 91
2416543 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_093 VT_150411_093.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 93
2416543 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_095 VT_150411_095.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 95
2416544 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_097 VT_150411_097.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 97
2416544 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_099 VT_150411_099.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 99
2416544 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_101 VT_150411_101.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 101
2416480 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_103 VT_150411_103.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 103
2416480 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_105 VT_150411_105.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 105
2416480 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_107 VT_150411_107.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 107
2416481 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_109 VT_150411_109.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 109
2416481 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_111 VT_150411_111.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 111
2416481 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_113 VT_150411_113.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 113
2416482 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_115 VT_150411_115.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 115
2416482 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_117 VT_150411_117.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 117
2416482 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_119 VT_150411_119.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 119
2416483 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_121 VT_150411_121.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 121
2416483 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_123 VT_150411_123.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 123
2416483 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_125 VT_150411_125.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 125
2416484 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_127 VT_150411_127.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 127
2416484 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_129 VT_150411_129.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 129
2416484 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_131 VT_150411_131.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 131
q3June2014b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_133 VT_150411_133.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 133
q3June2014b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_135 VT_150411_135.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 135
q3June2014b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_137 VT_150411_137.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 137
2416520 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_139 VT_150411_139.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 139
2416520 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_141 VT_150411_141.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 141
2416520 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_143 VT_150411_143.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 143
2416521 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_145 VT_150411_145.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 145
2416521 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_147 VT_150411_147.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 147
2416521 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_149 VT_150411_149.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 149
2416522 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_151 VT_150411_151.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 151
2416522 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_153 VT_150411_153.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 153
2416522 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_155 VT_150411_155.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 155
2416523 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_157 VT_150411_157.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 157
2416523 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_159 VT_150411_159.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 159
2416523 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_161 VT_150411_161.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 161
2416524 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_163 VT_150411_163.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 163
2416524 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_165 VT_150411_165.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 165
2416524 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_167 VT_150411_167.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 167
2416445 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_169 VT_150411_169.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 169
2416445 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_171 VT_150411_171.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 171
2416445 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_173 VT_150411_173.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 173
2416446 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_175 VT_150411_175.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 175
2416446 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_177 VT_150411_177.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 177
2416446 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_179 VT_150411_179.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 179
2416447 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_181 VT_150411_181.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 181
2416447 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_183 VT_150411_183.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 183
2416447 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_185 VT_150411_185.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 185
2416448 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_187 VT_150411_187.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 187
2416448 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_189 VT_150411_189.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 189
2416448 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_191 VT_150411_191.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 191
2416449 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_193 VT_150411_193.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 193
2416449 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_195 VT_150411_195.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 195
2416449 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_197 VT_150411_197.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 197
2416400 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_199 VT_150411_199.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 199
2416400 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_201 VT_150411_201.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 201
2416400 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_203 VT_150411_203.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 203
2416401 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_205 VT_150411_205.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 205
2416401 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_207 VT_150411_207.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 207
2416401 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_209 VT_150411_209.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 209
2416402 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_211 VT_150411_211.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 211
2416402 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_213 VT_150411_213.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 213
2416402 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_215 VT_150411_215.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 215
2416403 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_217 VT_150411_217.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 217
2416403 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_219 VT_150411_219.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 219
2416403 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_221 VT_150411_221.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 221
2416404 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_223 VT_150411_223.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 223
2416404 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_225 VT_150411_225.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 225
2416404 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_227 VT_150411_227.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 227
2416545 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_229 VT_150411_229.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 229
2416545 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_231 VT_150411_231.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 231
2416545 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_233 VT_150411_233.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 233
2416546 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_235 VT_150411_235.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 235
2416546 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_237 VT_150411_237.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 237
2416546 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_239 VT_150411_239.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 239
2416547 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_241 VT_150411_241.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 241
2416547 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_243 VT_150411_243.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 243
2416547 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_245 VT_150411_245.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 245
2416548 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_247 VT_150411_247.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 247
2416548 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_249 VT_150411_249.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 249
2416548 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_251 VT_150411_251.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 251
2416549 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_253 VT_150411_253.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 253
2416549 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_255 VT_150411_255.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 255
2416549 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150411_257 VT_150411_257.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 1 257
q3June2014c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_001 VT_150412_001.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 259
q3June2014c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_003 VT_150412_003.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 261
q3June2014c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_005 VT_150412_005.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 263
2416485 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_007 VT_150412_007.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 265
2416485 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_009 VT_150412_009.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 267
2416485 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_011 VT_150412_011.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 269
2416486 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_013 VT_150412_013.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 271
2416486 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_015 VT_150412_015.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 273
2416486 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_017 VT_150412_017.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 275
2416487 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_019 VT_150412_019.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 277
2416487 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_021 VT_150412_021.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 279
2416487 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_023 VT_150412_023.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 281
2416488 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_025 VT_150412_025.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 283
2416488 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_027 VT_150412_027.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 285
2416488 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_029 VT_150412_029.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 287
2416489 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_031 VT_150412_031.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 289
2416489 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_033 VT_150412_033.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 291
2416489 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_035 VT_150412_035.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 293
2416525 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_037 VT_150412_037.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 295
2416525 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_039 VT_150412_039.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 297
2416525 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_041 VT_150412_041.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 299
2416526 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_043 VT_150412_043.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 301
2416526 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_045 VT_150412_045.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 303
2416526 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_047 VT_150412_047.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 305
2416527 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_049 VT_150412_049.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 307
2416527 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_051 VT_150412_051.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 309
2416527 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_053 VT_150412_053.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 311
2416528 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_055 VT_150412_055.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 313
2416528 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_057 VT_150412_057.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 315
2416528 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_059 VT_150412_059.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 317
2416529 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_061 VT_150412_061.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 319
2416529 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_063 VT_150412_063.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 321
2416529 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_065 VT_150412_065.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 323
2416450 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_067 VT_150412_067.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 325
2416450 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_069 VT_150412_069.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 327
2416450 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_071 VT_150412_071.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 329
2416451 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_073 VT_150412_073.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 331
2416451 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_075 VT_150412_075.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 333
2416451 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_077 VT_150412_077.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 335
2416452 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_079 VT_150412_079.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 337
2416452 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_081 VT_150412_081.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 339
2416452 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_083 VT_150412_083.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 341
2416453 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_085 VT_150412_085.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 343
2416453 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_087 VT_150412_087.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 345
2416453 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_089 VT_150412_089.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 347
2416454 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_091 VT_150412_091.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 349
2416454 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_093 VT_150412_093.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 351
2416454 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_095 VT_150412_095.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 353
2416395 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_097 VT_150412_097.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 355
2416395 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_099 VT_150412_099.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 357
2416395 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_101 VT_150412_101.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 359
2416396 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_103 VT_150412_103.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 361
2416396 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_105 VT_150412_105.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 363
2416396 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_107 VT_150412_107.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 365
2416397 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_109 VT_150412_109.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 367
2416397 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_111 VT_150412_111.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 369
2416397 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_113 VT_150412_113.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 371
2416398 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_115 VT_150412_115.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 373
2416398 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_117 VT_150412_117.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 375
2416398 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_119 VT_150412_119.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 377
2416399 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_121 VT_150412_121.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 379
2416399 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_123 VT_150412_123.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 381
2416399 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_125 VT_150412_125.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 383
q3June2014d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_127 VT_150412_127.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 385
q3June2014d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_129 VT_150412_129.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 387
q3June2014d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_131 VT_150412_131.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 389
2416550 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_133 VT_150412_133.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 391
2416550 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_135 VT_150412_135.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 393
2416550 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_137 VT_150412_137.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 395
2416551 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_139 VT_150412_139.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 397
2416551 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_141 VT_150412_141.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 399
2416551 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_143 VT_150412_143.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 401
2416552 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_145 VT_150412_145.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 403
2416552 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_147 VT_150412_147.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 405
2416552 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_149 VT_150412_149.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 407
2416553 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_151 VT_150412_151.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 409
2416553 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_153 VT_150412_153.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 411
2416553 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_155 VT_150412_155.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 413
2416554 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_157 VT_150412_157.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 415
2416554 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_159 VT_150412_159.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 417
2416554 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_161 VT_150412_161.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 419
2416490 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_163 VT_150412_163.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 421
2416490 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_165 VT_150412_165.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 423
2416490 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_167 VT_150412_167.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 425
2416491 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_169 VT_150412_169.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 427
2416491 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_171 VT_150412_171.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 429
2416491 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_173 VT_150412_173.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 431
2416492 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_175 VT_150412_175.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 433
2416492 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_177 VT_150412_177.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 435
2416492 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_179 VT_150412_179.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 437
2416493 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_181 VT_150412_181.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 439
2416493 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_183 VT_150412_183.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 441
2416493 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_185 VT_150412_185.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 443
2416494 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_187 VT_150412_187.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 445
2416494 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_189 VT_150412_189.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 447
2416494 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_191 VT_150412_191.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 449
2416500 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_193 VT_150412_193.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 451
2416500 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_195 VT_150412_195.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 453
2416500 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_197 VT_150412_197.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 455
2416501 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_199 VT_150412_199.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 457
2416501 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_201 VT_150412_201.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 459
2416501 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_203 VT_150412_203.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 461
2416502 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_205 VT_150412_205.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 463
2416502 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_207 VT_150412_207.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 465
2416502 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_209 VT_150412_209.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 467
2416503 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_211 VT_150412_211.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 469
2416503 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_213 VT_150412_213.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 471
2416503 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_215 VT_150412_215.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 473
2416504 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_217 VT_150412_217.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 475
2416504 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_219 VT_150412_219.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 477
2416504 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_221 VT_150412_221.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 479
2416455 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_223 VT_150412_223.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 481
2416455 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_225 VT_150412_225.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 483
2416455 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_227 VT_150412_227.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 485
2416456 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_229 VT_150412_229.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 487
2416456 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_231 VT_150412_231.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 489
2416456 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_233 VT_150412_233.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 491
2416457 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_235 VT_150412_235.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 493
2416457 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_237 VT_150412_237.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 495
2416457 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_239 VT_150412_239.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 497
2416458 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_241 VT_150412_241.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 499
2416458 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_243 VT_150412_243.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 501
2416458 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_245 VT_150412_245.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 503
2416459 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_247 VT_150412_247.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 505
2416459 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_249 VT_150412_249.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 507
2416459 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_251 VT_150412_251.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 509
q3June2014e Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_253 VT_150412_253.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 511
q3June2014e Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_255 VT_150412_255.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 513
q3June2014e Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150412_257 VT_150412_257.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 2 515
q3June2014f Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_001 VT_150413_001.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 517
q3June2014f Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_003 VT_150413_003.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 519
q3June2014f Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_005 VT_150413_005.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 521
2416214 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_007 VT_150413_007.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 523
2416214 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_009 VT_150413_009.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 525
2416214 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_011 VT_150413_011.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 527
2416215 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_013 VT_150413_013.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 529
2416215 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_015 VT_150413_015.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 531
2416215 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_017 VT_150413_017.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 533
2416296 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_019 VT_150413_019.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 535
2416296 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_021 VT_150413_021.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 537
2416296 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_023 VT_150413_023.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 539
2416393 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_025 VT_150413_025.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 541
2416393 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_027 VT_150413_027.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 543
2416393 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_029 VT_150413_029.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 545
2416394 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_031 VT_150413_031.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 547
2416394 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_033 VT_150413_033.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 549
2416394 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_035 VT_150413_035.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 551
2416535 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_037 VT_150413_037.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 553
2416535 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system Accucore HILIC (2.6 µm, 2.1 mm x 50 mm; Thermo Scientific) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization MS:orbitrap VT_150413_039 VT_150413_039.cdf Data transformation Metabolite identification m_hub_hilicpos.tsv 3 555