Summary of Study ST003390

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 PR002101. The data can be accessed directly via it's Project DOI: 10.21228/M81V7G This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

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 IDST003390
Study TitleIn-depth profiling of biosignatures for Type 2 diabetes mellitus cohort utilizing an integrated targeted LC-MS platform
Study TypeObservational study
Study SummaryA cohort of 200 healthy individuals and 100 newly diagnosed Type 2 diabetes mellitus patients from the northern region of China were conducted to profiling the metabolic abnormalities in the condition of diabetes.Then, the data by methods M1-M6 was merged and uploaded as a whole file. The overall differential analysis results were summarized, indicating an obvious metabolic disturbance in amino acid, fatty acids, lysophosphatidyl choline (LysoPC), and triacylglycerol (TAG) under T2DM.
Institute
The First Affiliated Hospital of Dalian Medical University
LaboratoryLaboratory of Integrative Medicine
Last NameMa
First NameShurong
AddressNo.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province
Emailmashurong@dmu.edu.cn
Phone+86-411-83635863
Submit Date2024-07-18
Num Groups2
Total Subjects300
Num Males172
Num Females128
Raw Data AvailableYes
Raw Data File Type(s)wiff
Analysis Type DetailLC-MS
Release Date2024-10-14
Release Version1
Shurong Ma Shurong Ma
https://dx.doi.org/10.21228/M81V7G
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR002101
Project DOI:doi: 10.21228/M81V7G
Project Title:In-depth profiling of biosignatures for Type 2 diabetes mellitus cohort utilizing an integrated targeted LC-MS platform
Project Type:Observational study
Project Summary:We proposed an optimized and in-depth target-based metabolome platform through an integration of six distinct conditions, including a normal phase principle, a pre-column chemical derivatization, as well as four reversed phase separation methods for the absolute quantification and profiling of a total of 1609 small molecules (32 sub-classes) in serum after normalization using isotope labeled internal standards. Herein, we present a new dataset of a metabolomic profiles encompassing a cohort of 200 healthy individuals and 100 newly diagnosed Type 2 diabetes mellitus patients from the northern region of China. We hereby make these technical validation results and the profiling dataset publicly available to the scientific community, showcasing its exceptional sensitivity and robustness as an invaluable tool for metabolome analysis across laboratories.
Institute:The First Affiliated Hospital of Dalian Medical University
Laboratory:Laboratory of Integrative Medicine
Last Name:Ma
First Name:Shurong
Address:No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian, Xigang District, Dalian City, Liaoning Province, 116000, China
Email:mashurong@dmu.edu.cn
Phone:+86-411-93635863

Subject:

Subject ID:SU003513
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606
Age Or Age Range:20-74
Weight Or Weight Range:41.1-128.9kg
Height Or Height Range:145-196.5cm
Gender:Male and female
Human Ethnicity:Yellow race
Human Trial Type:No-intervention
Human Lifestyle Factors:N/A
Human Medications:No-medication
Human Prescription Otc:No-prescription
Human Smoking Status:N/A
Human Alcohol Drug Use:N/A
Human Nutrition:Gneral nutrition
Human Inclusion Criteria:Inclusion criteria for T2DM patients: (1) they were initially diagnosed with diabetes without known history of this disease, (2) they perform with no prior history of diabetes medication for more than three months. The criteria for the healthy control group were: (1) age between 20 and 70 years, (2) they have not been diagnosed with acute or chronic cardiovascular and cerebrovascular diseases; (3) they have not been diagnosed with tumors, (4) they agree to participate in the study.
Human Exclusion Criteria:Exclusion criteria: (1) they have been previously diagnosed with metabolic syndrome and hyperlipidemia; (2) prior or combined with tumor; (3) they could not tolerate blood collection for severe hemorrhagic disease; (4) onset of other diseases such as cardiovascular or cerebrovascular diseases; (5) they refuse to participate in the study or request the withdrawal of informed consent.

Factors:

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

mb_sample_id local_sample_id Sample source Phenotype
SA368013H113Blood Healthy Control
SA368014H119Blood Healthy Control
SA368015H118Blood Healthy Control
SA368016H117Blood Healthy Control
SA368017H116Blood Healthy Control
SA368018H115Blood Healthy Control
SA368019H114Blood Healthy Control
SA368020H111Blood Healthy Control
SA368021H121Blood Healthy Control
SA368022H109Blood Healthy Control
SA368023H106Blood Healthy Control
SA368024H105Blood Healthy Control
SA368025H103Blood Healthy Control
SA368026H102Blood Healthy Control
SA368027H101Blood Healthy Control
SA368028H120Blood Healthy Control
SA368029H122Blood Healthy Control
SA368030H98Blood Healthy Control
SA368031H150Blood Healthy Control
SA368032H156Blood Healthy Control
SA368033H155Blood Healthy Control
SA368034H154Blood Healthy Control
SA368035H153Blood Healthy Control
SA368036H152Blood Healthy Control
SA368037H151Blood Healthy Control
SA368038H148Blood Healthy Control
SA368039H123Blood Healthy Control
SA368040H147Blood Healthy Control
SA368041H145Blood Healthy Control
SA368042H144Blood Healthy Control
SA368043H143Blood Healthy Control
SA368044H142Blood Healthy Control
SA368045H126Blood Healthy Control
SA368046H125Blood Healthy Control
SA368047H99Blood Healthy Control
SA368048H97Blood Healthy Control
SA368049H158Blood Healthy Control
SA368050H70Blood Healthy Control
SA368051H76Blood Healthy Control
SA368052H75Blood Healthy Control
SA368053H74Blood Healthy Control
SA368054H73Blood Healthy Control
SA368055H72Blood Healthy Control
SA368056H71Blood Healthy Control
SA368057H68Blood Healthy Control
SA368058H78Blood Healthy Control
SA368059H67Blood Healthy Control
SA368060H66Blood Healthy Control
SA368061H65Blood Healthy Control
SA368062H64Blood Healthy Control
SA368063H63Blood Healthy Control
SA368064H62Blood Healthy Control
SA368065H61Blood Healthy Control
SA368066H77Blood Healthy Control
SA368067H79Blood Healthy Control
SA368068H96Blood Healthy Control
SA368069H89Blood Healthy Control
SA368070H95Blood Healthy Control
SA368071H94Blood Healthy Control
SA368072H93Blood Healthy Control
SA368073H92Blood Healthy Control
SA368074H91Blood Healthy Control
SA368075H90Blood Healthy Control
SA368076H88Blood Healthy Control
SA368077H80Blood Healthy Control
SA368078H87Blood Healthy Control
SA368079H86Blood Healthy Control
SA368080H85Blood Healthy Control
SA368081H84Blood Healthy Control
SA368082H83Blood Healthy Control
SA368083H82Blood Healthy Control
SA368084H81Blood Healthy Control
SA368085H157Blood Healthy Control
SA368086H159Blood Healthy Control
SA368087H59Blood Healthy Control
SA368088H228Blood Healthy Control
SA368089H234Blood Healthy Control
SA368090H233Blood Healthy Control
SA368091H232Blood Healthy Control
SA368092H231Blood Healthy Control
SA368093H230Blood Healthy Control
SA368094H229Blood Healthy Control
SA368095H227Blood Healthy Control
SA368096H236Blood Healthy Control
SA368097H225Blood Healthy Control
SA368098H224Blood Healthy Control
SA368099H221Blood Healthy Control
SA368100H220Blood Healthy Control
SA368101H219Blood Healthy Control
SA368102H218Blood Healthy Control
SA368103H217Blood Healthy Control
SA368104H235Blood Healthy Control
SA368105H237Blood Healthy Control
SA368106H213Blood Healthy Control
SA368107H250Blood Healthy Control
SA368108H257Blood Healthy Control
SA368109H256Blood Healthy Control
SA368110H255Blood Healthy Control
SA368111H253Blood Healthy Control
SA368112H252Blood Healthy Control
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Collection:

Collection ID:CO003506
Collection Summary:We totally recruited 200 individuals as healthy controls, and 100 patients of newly diagnosed Type 2 diabetes mellitus (T2DM). All the subjects were enrolled at the physical examination center and Department of Endocrinology and Metabolism in The First Affiliated Hospital of Dalian Medical University from July 2022 to November 2022. The primary T2DM patients were pathologically diagnosed by standards of medical care in diabetes revised by The American Diabetes Association (2021 edition). The protocol has received approval from the institutional research ethics committee of The First Affiliated Hospital of Dalian Medical University (approval no. PJ-KS-KY-2022-325), and written informed consents were obtained from all the participants. For each subject, the general medical and biochemical examination parameter were recorded.
Sample Type:Blood (serum)
Collection Method:Fasting blood samples were collected in the additive-free sterile glass and stand at room temprature for 1h. Then, serum samples were obtained by centrifugation at 3500rpm under 4 ℃ for 15min and dispensed into ep tubes, storing at -80 ℃ until analysis.
Collection Location:The First Affiliated Hospital of Dalian Medical University
Collection Frequency:Once
Collection Duration:July 2022 to November 2022
Volumeoramount Collected:1ml
Storage Conditions:-80℃

Treatment:

Treatment ID:TR003522
Treatment Summary:No treatment was involved in this study.

Sample Preparation:

Sampleprep ID:SP003520
Sampleprep Summary:Samples were prepared by six seperate protocols. Among them, the first one was for amine acids and nucleosides, the second one was for bile acids and fatty acids, the third was for organic acids and carbohydrates by chemical derivatization, the fourth was for bacteria-derived metabolites, the fifth for acyl carnitines & lysophospholipids and the last was for other lipids. Details are shown in the uploaded file.
Sampleprep Protocol Filename:Preparation_protocols_for_M1-M6.pdf
Processing Storage Conditions:Room temperature

Combined analysis:

Analysis ID AN005559 AN005560 AN005561 AN005562 AN005563 AN005564
Analysis type MS MS MS MS MS MS
Chromatography type HILIC Reversed phase Reversed phase Reversed phase Reversed phase Reversed phase
Chromatography system Shimadzu 20AD Shimadzu 20AD Shimadzu 20AD Shimadzu 20AD Shimadzu 20AD Shimadzu 20AD
Column Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um) Thermo Hypersil GOLD aQ (100 x 2.1mm,1.9um) Waters ACQUITY UPLC HSS C18 (100 x 2.1mm,1.8um) ACE Excel 2 C18-PFP (100 x 2.1mm,2um) ACE Excel 2 C18-PFP (100 x 2.1mm,2um) Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
MS Type ESI ESI ESI ESI ESI ESI
MS instrument type Triple quadrupole Triple quadrupole Triple quadrupole Triple quadrupole Triple quadrupole Triple quadrupole
MS instrument name ABI Sciex 5500 QTrap ABI Sciex 5500 QTrap ABI Sciex 5500 QTrap ABI Sciex 5500 QTrap ABI Sciex 5500 QTrap ABI Sciex 5500 QTrap
Ion Mode UNSPECIFIED UNSPECIFIED UNSPECIFIED UNSPECIFIED UNSPECIFIED UNSPECIFIED
Units ng/mL ng/mL ng/mL ng/mL uM ng/ml

Chromatography:

Chromatography ID:CH004223
Chromatography Summary:Amine acids and nucleosides were separated on an Acquity UPLC BEH Amide column (1.7 μm, 2.1mm × 100 mm, Waters). The mobile phase was consisting of acetonitrile-water solution (9:1) as phase A, and acetonitrile-water solution (5:5) as phase B with 10 mM ammonium formate and 1% formic acid as additives in both phases. The binary gradient condition was set as follows: 0-0.5 min at 0% B, 0.5-12.0 min from 0 to 40%, 12.0-15.0 min from 40% to 70%, 15.0-16.0 min at 70%, 16.0-17.0 min from 70% to 0%B with additional 3 min for re-equilibration. The column was kept at 50 °C and the total flow rate was set at 0.3 mL/min.
Methods ID:M1
Methods Filename:LC_parameters_targeted_metabolomic_analysis.pdf
Instrument Name:Shimadzu 20AD
Column Name:Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um)
Column Temperature:50
Flow Gradient:0-0.5 min at 0% B, 0.5-12.0 min from 0 to 40%B, 12.0-15.0 min from 40% to 70%B, 15.0-16.0 min at 70%B, 16.0-17.0 min from 70% to 0%B with additional 3 min for re-equilibration.
Flow Rate:0.3 mL/min
Solvent A:90% acetonitrile/10% water; 10 mM ammonium formate; 0.1% formic acid
Solvent B:50% acetonitrile/50% water; 10 mM ammonium formate; 0.1% formic acid
Chromatography Type:HILIC
  
Chromatography ID:CH004224
Chromatography Summary:The separation was performed using a Hypersil GOLD column (1.9 μm, 2.1 mm × 100 mm, Thermo) at a column temperature of 50 °C. The mobile phase consisted of 2 mM ammonium acetate in water (A), and acetonitrile (B). The binary gradient condition was optimized as follows: 0-0.5 min at 17% B, 0.5-12.0 min from 17% to 30%, 12.0-15.5 min from 30% to 55%, 15.5-16.5 min at 55%, and 24.5-27.0 min at 95% with another 3 min for equilibration with total flow rate set at 0.4 mL/min.
Methods ID:M2
Methods Filename:LC_parameters_targeted_metabolomic_analysis.pdf
Instrument Name:Shimadzu 20AD
Column Name:Thermo Hypersil GOLD aQ (100 x 2.1mm,1.9um)
Column Temperature:50
Flow Gradient:0-0.5 min at 17% B, 0.5-12.0 min from 17% to 30%B, 12.0-15.5 min from 30% to 55%B, 15.5-16.5 min at 55%B, and 24.5-27.0 min at 95%B with another 3 min for equilibration.
Flow Rate:0.4 mL/min
Solvent A:100% water; 2 mM ammonium acetate
Solvent B:100% acetonitrile; 2 mM ammonium acetate
Chromatography Type:Reversed phase
  
Chromatography ID:CH004225
Chromatography Summary:A typical C18 column namely ACQUITY UPLC® HSS C18 column (1.8 μm, 2.1 mm × 100 mm, Waters) was conducted for the analysis of the derivatives of carbohydrate. The mobile phase consisted of 0.01% formic acid in water (A), and acetonitrile (B). The gradient condition for phase B was as follows: 0-1.0 min at 15%, CTO.RVR value at 0; 1.0-10.0 min at 15%, CTO.RVR value at 1; 16.0-23.0 min from 40% to 95%; 23.0-26.0 min, at 95%, 26.0-27.0 min from 95% to 15% with the column temperature kept at 40 °C. The total flow rate was set at 0.3 mL/min.
Methods Filename:LC_parameters_targeted_metabolomic_analysis.pdf
Instrument Name:Shimadzu 20AD
Column Name:Waters ACQUITY UPLC HSS C18 (100 x 2.1mm,1.8um)
Column Temperature:40
Flow Gradient:0-1.0 min at 15% B; 1.0-10.0 min from 15% to 40% B; 10.0min-16.0 min at 40% B;16.0-23.0 min from 40% to 95% B; 23.0-26.0 min, at 95% B, 26.0-27.0 min from 95% to 15% B
Flow Rate:0.3 mL/min
Solvent A:100% water; 0.01% formic acid
Solvent B:100% acetonitrile
Chromatography Type:Reversed phase
  
Chromatography ID:CH004226
Chromatography Summary:Bacteria-derived metabolites were separated on a PFP C18 column (2 μm, 2.1mm × 100 mm, ACE). The mobile phase was consisting of 0.01% formic acid -water solution (phase A) and acetonitrile (phase B). The binary gradient condition was set as follows: 0-1.0 min at 5% B, 1.0-9.0 min from 5 to 75%, 9.0-9.5 min from 75% to 95%, 9.5-12.0 min at 95%, 12.5 min at 5%B with 2.5 min for re-equilibration and the column was maintained at 40 °C. The total flow rate was set at 0.3 mL/min.
Methods Filename:LC_parameters_targeted_metabolomic_analysis.pdf
Instrument Name:Shimadzu 20AD
Column Name:ACE Excel 2 C18-PFP (100 x 2.1mm,2um)
Column Temperature:40
Flow Gradient:0-1.0 min at 5% B, 1.0-9.0 min from 5 to 75%B, 9.0-9.5 min from 75% to 95%B, 9.5-12.0 min at 95%B, 12.5 min at 5%B with 2.5 min for re-equilibration.
Flow Rate:0.3 mL/min
Solvent A:100% water; 0.01% formic acid
Solvent B:100% acetonitrile
Chromatography Type:Reversed phase
  
Chromatography ID:CH004227
Chromatography Summary:The separation for acyl carnitines and lyso-phospholipids was performed using a PFP C18 column (2 μm, 2.1mm × 100 mm, ACE) on the LC-20ADXR HPLC series system coupled with QTRAP hybrid triple quadrupole mass spectrometer (4500 MD, AB Sciex). The flow rate was set at 0.4 mL/min with the column temperature kept at 50 °C. The mobile phase consisted of water (A) and acetonitrile (B) with 0.1% formic acid as additives in both phases. The binary gradient condition was optimized as follows: 0-0.5 min at 2% B, 0.5-12.0 min from 2% to 98%, 12.0-13.5 min at 98%, 13.60 min at 2% with another 2 min for equilibration.
Methods Filename:LC_parameters_targeted_metabolomic_analysis.pdf
Instrument Name:Shimadzu 20AD
Column Name:ACE Excel 2 C18-PFP (100 x 2.1mm,2um)
Column Temperature:50
Flow Gradient:0-0.5 min at 2% B, 0.5-12.0 min from 2% to 98%, 12.0-13.5 min at 98%, 13.60 min at 2% with another 2 min for equilibration.
Flow Rate:0.4 mL/min
Solvent A:100% water; 0.1% formic acid
Solvent B:100% acetonitrile; 0.1% formic acid
Chromatography Type:Reversed phase
  
Chromatography ID:CH004228
Chromatography Summary:Lipids in different structures were separated on a ACQUITY UPLC® HSS C18 column (1.8 μm, 2.1mm × 100 mm, Waters) and detected by QTRAP hybrid triple quadrupole mass spectrometer (4500 MD). Mobile phase A was acetonitrile/water (60/40, V/V) with 10 mM ammonium acetate and mobile phase B was isopropanol/acetonitrile (90/10, V/V) containing 10 mM ammonium acetate. The binary gradient condition was set as follows: 0-2.0 min at 20% B, 2.0-5.0 min from 20 to 70%, 5.0-17.0 min from 70% to 95%, 17.0-17.5 min at 95%, 17.6 min at 20%B with 2.4 min for re-equilibration. The column was kept at 50 °C and the flow rate was set at 0.3 mL/min.
Methods Filename:LC_parameters_targeted_metabolomic_analysis.pdf
Instrument Name:Shimadzu 20AD
Column Name:Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
Column Temperature:40
Flow Gradient:0-2.0 min at 20% B, 2.0-5.0 min from 20 to 70%B, 5.0-17.0 min from 70% to 95%B, 17.0-17.5 min at 95%B, 17.6 min at 20%B with 2.4 min for re-equilibration.
Flow Rate:0.2 mL/min
Solvent A:60% acetonitrile/40% water; 10mM ammonium formate
Solvent B:90% isopropanol/10% acetonitrile; 10mM ammonium formate
Chromatography Type:Reversed phase

MS:

MS ID:MS005284
Analysis ID:AN005559
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:Ten levels of working solutions were generated through serial dilution from the mixed stock solutions and prepared for calibration.The metabolites were ionized by a TurboVTM heated electrospray ionization source and scheduled MRM was conducted in both positive and negative modes. Polarity switching (for MRM) was used and detail information for instrument setting parameters was shown in the uploaded file. The optimal parameters of mass spectrometer were as follows: curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 ℃. The mass chromatogram peaks of metabolites were extracted and integrated using the in-house software OS (AB Sciex, Singapore). Each peak was automatically identified based on the retention time and MRM parameters of standards, with an overall afterward manual check. And the quantitative results for each metabolite were calculated by correcting with isotopically labelled internal standards as well as utilizing the standard curve for each analyte. The wiff file provided includes all the samples in the batch. The sample names and sample ID are consistent.
Ion Mode:UNSPECIFIED
  
MS ID:MS005285
Analysis ID:AN005560
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:Ten levels of working solutions were generated through serial dilution from the mixed stock solutions and prepared for calibration.The metabolites were ionized by a TurboVTM heated electrospray ionization source and scheduled MRM was conducted in both positive and negative modes. Polarity switching (for MRM) was used and detail information for instrument setting parameters was shown in the uploaded file. The optimal parameters of mass spectrometer were as follows: curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 ℃. The mass chromatogram peaks of metabolites were extracted and integrated using the in-house software OS (AB Sciex, Singapore). Each peak was automatically identified based on the retention time and MRM parameters of standards, with an overall afterward manual check. And the quantitative results for each metabolite were calculated by correcting with isotopically labelled internal standards as well as utilizing the standard curve for each analyte. The wiff file provided includes all the samples in the batch. The sample names and sample ID are consistent.
Ion Mode:UNSPECIFIED
  
MS ID:MS005286
Analysis ID:AN005561
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:Ten levels of working solutions were generated through serial dilution from the mixed stock solutions and prepared for calibration.The metabolites were ionized by a TurboVTM heated electrospray ionization source and scheduled MRM was conducted in both positive and negative modes. Polarity switching (for MRM) was used and detail information for instrument setting parameters was shown in the uploaded file. The optimal parameters of mass spectrometer were as follows: curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 ℃. The mass chromatogram peaks of metabolites were extracted and integrated using the in-house software OS (AB Sciex, Singapore). Each peak was automatically identified based on the retention time and MRM parameters of standards, with an overall afterward manual check. And the quantitative results for each metabolite were calculated by correcting with isotopically labelled internal standards as well as utilizing the standard curve for each analyte. The wiff file provided includes all the samples in the batch. The sample names and sample ID are consistent.
Ion Mode:UNSPECIFIED
  
MS ID:MS005287
Analysis ID:AN005562
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:The metabolites were ionized by a TurboVTM heated electrospray ionization source and scheduled MRM was conducted in both positive and negative modes. Polarity switching (for MRM) was used and detail information for instrument setting parameters was shown in the uploaded file. The optimal parameters of mass spectrometer were as follows: curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 ℃. The mass chromatogram peaks of metabolites were extracted and integrated using the in-house software OS (AB Sciex, Singapore). Each peak was automatically identified based on the retention time and MRM parameters of standards, with an overall afterward manual check. And the quantitative results for metabolites were calculated by correcting with isotopically labelled internal standards. The wiff file provided includes all the samples in the batch. The sample names and sample ID are consistent.
Ion Mode:UNSPECIFIED
  
MS ID:MS005288
Analysis ID:AN005563
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:The metabolites were ionized by a TurboVTM heated electrospray ionization source and scheduled MRM was conducted in both positive and negative modes. Polarity switching (for MRM) was used and detail information for instrument setting parameters was shown in the uploaded file. The optimal parameters of mass spectrometer were as follows: curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 ℃. The mass chromatogram peaks of metabolites were extracted and integrated using the in-house software OS (AB Sciex, Singapore). Each peak was automatically identified based on the retention time and MRM parameters of standards, with an overall afterward manual check. And the quantitative results for metabolites were calculated by correcting with isotopically labelled internal standards. The wiff file provided includes all the samples in the batch. The sample names and sample ID are consistent.
Ion Mode:UNSPECIFIED
  
MS ID:MS005289
Analysis ID:AN005564
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:The metabolites were ionized by a TurboVTM heated electrospray ionization source and scheduled MRM was conducted in both positive and negative modes. Polarity switching (for MRM) was used and detail information for instrument setting parameters was shown in the uploaded file. The optimal parameters of mass spectrometer were as follows: curtain gas, 35 psi; ion source gas 1, 50 psi; ion source gas 2, 50 psi; CE in negative mode, -4.5 kV; CE in positive mode, 5.5kV; ion source temperature 550 ℃. The mass chromatogram peaks of metabolites were extracted and integrated using the in-house software OS (AB Sciex, Singapore). Each peak was automatically identified based on the retention time and MRM parameters of standards, with an overall afterward manual check. And the quantitative results for metabolites were calculated by correcting with isotopically labelled internal standards. The wiff file provided includes all the samples in the batch. The sample names and sample ID are consistent.
Ion Mode:UNSPECIFIED
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