Summary of Study ST002427

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR001561. The data can be accessed directly via it's Project DOI: 10.21228/M8XD8F This work is supported by NIH grant, U2C- DK119886.

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This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST002427
Study TitleDansylated Human Plasma at Known Light-Heavy Mixing Ratios
Study TypeMS isotopic labeling analysis
Study SummaryPooled human plasma was split and tagged with either light or heavy dansyl chloride and then recombined at known light-to-heavy ratios for LC-MS analysis and subsequent testing of isotopic labeling software.
Institute
University of North Carolina Greensboro
Last NameZhang
First NameQibin
Address600 Laureate Way, Suite 2203, Kannapolis, NC 28081
Emailq_zhang2@uncg.edu
Phone+1 (704) 250-5810
Submit Date2022-12-21
Raw Data AvailableYes
Raw Data File Type(s)d
Analysis Type DetailLC-MS
Release Date2023-01-20
Release Version1
Qibin Zhang Qibin Zhang
https://dx.doi.org/10.21228/M8XD8F
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR001561
Project DOI:doi: 10.21228/M8XD8F
Project Title:Isotopic Labeling Data for Analysis Software Testing
Project Type:MS isotopic labeling analysis
Project Summary:Pooled metabolite samples were split and tagged with either light or heavy chemical tags and then recombined at known mixing ratios for LC-MS acquisition and quantitative testing of isotopic labeling software.
Institute:University of North Carolina Greensboro
Department:Center for Translational Biomedical Research
Last Name:Zhang
First Name:Qibin
Address:600 Laureate Way, Suite 2203, Kannapolis, NC 28081
Email:q_zhang2@uncg.edu
Phone:+1 (704) 250-5810
Funding Source:National Institute Of Diabetes And Digestive And Kidney Diseases of the National Institutes of Health Award Number R01DK123499
Contributors:Ryan Smith, Qibin Zhang

Subject:

Subject ID:SU002516
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606

Factors:

Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)

mb_sample_id local_sample_id Treatment
SA2427651000P-P0110;1 Light/Heavy Ratio
SA2427661000P-P0210;1 Light/Heavy Ratio
SA2427671000P-P0310;1 Light/Heavy Ratio
SA2427740010P-P021;10 Light/Heavy Ratio
SA2427750010P-P031;10 Light/Heavy Ratio
SA2427760010P-P011;10 Light/Heavy Ratio
SA242768Mixed_Pool-P031;1 Light/Heavy Ratio
SA242769Mixed_Pool-P021;1 Light/Heavy Ratio
SA2427700100P-P011;1 Light/Heavy Ratio
SA2427710100P-P031;1 Light/Heavy Ratio
SA242772Mixed_Pool-P011;1 Light/Heavy Ratio
SA2427730100P-P021;1 Light/Heavy Ratio
SA2427770050P-P011;2 Light/Heavy Ratio
SA2427780050P-P021;2 Light/Heavy Ratio
SA2427790050P-P031;2 Light/Heavy Ratio
SA2427800150P-P012;1 Light/Heavy Ratio
SA2427810150P-P032;1 Light/Heavy Ratio
SA2427820150P-P022;1 Light/Heavy Ratio
SA242783Heavy_Pool-P01Heavy Dansylation
SA242784Heavy_Pool-P02Heavy Dansylation
SA242785Heavy_Pool-P03Heavy Dansylation
SA242786Heavy_Blank-P02Heavy Reagent Blank
SA242787Heavy_Blank-P01Heavy Reagent Blank
SA242788Light_Pool-P02Light Dansylation
SA242789Light_Pool-P03Light Dansylation
SA242790Light_Pool-P01Light Dansylation
SA242791Light_Blank-P02Light Reagent Blank
SA242792Light_Blank-P01Light Reagent Blank
SA242793Mobile_Phase_Blank-P02Mobile Phase Blank
SA242794Mobile_Phase_Blank-P01Mobile Phase Blank
Showing results 1 to 30 of 30

Collection:

Collection ID:CO002509
Collection Summary:Human plasma was collected and pooled by BioIVT, purchased as lot# HMN654203 and stored at -80 C.
Sample Type:Blood (plasma)
Storage Conditions:-80℃
Collection Vials:K2EDTA

Treatment:

Treatment ID:TR002528
Treatment Summary:Human subject treatment is not part of this experiment.

Sample Preparation:

Sampleprep ID:SP002522
Sampleprep Summary:Protein was precipitated from pooled human plasma with ice cold methanol and centrifugation. Pooled human plasma was split for metabolite tagging with either light or heavy (2 carbon-13) dansyl chloride. Tagged aliquots were recombined at known mixing ratios to generate samples for LC-MS data acquisition and subsequent testing of isotopic labeling analysis software.
Sampleprep Protocol Filename:DansylatedHumanPlasma.pdf

Combined analysis:

Analysis ID AN003950
Analysis type MS
Chromatography type Reversed phase
Chromatography system Thermo Vanquish
Column Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
MS Type ESI
MS instrument type Orbitrap
MS instrument name Thermo Q Exactive HF hybrid Orbitrap
Ion Mode POSITIVE
Units unitless L/H ratio

Chromatography:

Chromatography ID:CH002924
Chromatography Summary:A Thermo Scientific Vanquish Horizon UHPLC System coupled with a Thermo Scientific Q Exactive HF Orbitrap was used to conduct LC-(+)FTMS analysis. A Waters ACQUITY UPLC BEH C18 (1.7 μm, 2.1 x 100 mm) column was used along with the following mobile phases: (A) 0.1% formic acid in water and (B) 0.1% formic acid in acetonitrile. The gradient was 25% B (0 min), 25% B (1.2 min), 99% B (11.2 min), 99% B (16.2 min), 25% B (16.3 min), and 25% B (19 min) to achieve column equilibration. The column was maintained at 40 ºC with flowrate of 400 μL/min.
Instrument Name:Thermo Vanquish
Column Name:Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
Column Temperature:40
Flow Gradient:25% B (0 min), 25% B (1.2 min), 99% B (11.2 min), 99% B (16.2 min), 25% B (16.3 min), 25% B (19 min)
Flow Rate:400 uL/min
Solvent A:100% water, 0.1% formic acid
Solvent B:100% acetonitrile, 0.1% formic acid
Chromatography Type:Reversed phase

MS:

MS ID:MS003685
Analysis ID:AN003950
Instrument Name:Thermo Q Exactive HF hybrid Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:A Thermo Scientific Vanquish Horizon UHPLC System coupled with a Thermo Scientific Q Exactive HF Orbitrap was used to conduct LC-(+)FTMS analysis. Ionization for FTMS analysis utilized a HESI source in the positive mode with spray voltage 3 kV, capillary temperature 300 ºC, sheath gas flowrate 35 au, aux gas flowrate 10 au, spare gas flowrate 2 au, max spray current 100 V, probe heater temperature 300 ºC, and S-lens RF level 50 V. FTMS scanning was full MS1 in the range 250 to 1000 m/z with maximum IT 200 ms, AGC target 5x105, and mass resolution 60,000. MS-DIAL v4.9.2 was used to perform peak alignment and annotation. The novel MS-DIAL addon Peak Pair Pruner was used to perform peak pair validation and quantitation with light-to-heavy ratio reporting and corrections for background peaks and isotopic overlap between the light and heavy tags.
Ion Mode:POSITIVE
Capillary Temperature:300 C
Ion Spray Voltage:3000 V
Analysis Protocol File:DansylatedHumanPlasma.pdf
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