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.
Study ID | ST003390 |
Study Title | In-depth profiling of biosignatures for Type 2 diabetes mellitus cohort utilizing an integrated targeted LC-MS platform |
Study Type | Observational study |
Study Summary | A 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 |
Laboratory | Laboratory of Integrative Medicine |
Last Name | Ma |
First Name | Shurong |
Address | No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province |
mashurong@dmu.edu.cn | |
Phone | +86-411-83635863 |
Submit Date | 2024-07-18 |
Num Groups | 2 |
Total Subjects | 300 |
Num Males | 172 |
Num Females | 128 |
Raw Data Available | Yes |
Raw Data File Type(s) | wiff |
Analysis Type Detail | LC-MS |
Release Date | 2024-10-14 |
Release Version | 1 |
Select appropriate tab below to view additional metadata details:
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 |
---|---|---|---|
SA368013 | H113 | Blood | Healthy Control |
SA368014 | H119 | Blood | Healthy Control |
SA368015 | H118 | Blood | Healthy Control |
SA368016 | H117 | Blood | Healthy Control |
SA368017 | H116 | Blood | Healthy Control |
SA368018 | H115 | Blood | Healthy Control |
SA368019 | H114 | Blood | Healthy Control |
SA368020 | H111 | Blood | Healthy Control |
SA368021 | H121 | Blood | Healthy Control |
SA368022 | H109 | Blood | Healthy Control |
SA368023 | H106 | Blood | Healthy Control |
SA368024 | H105 | Blood | Healthy Control |
SA368025 | H103 | Blood | Healthy Control |
SA368026 | H102 | Blood | Healthy Control |
SA368027 | H101 | Blood | Healthy Control |
SA368028 | H120 | Blood | Healthy Control |
SA368029 | H122 | Blood | Healthy Control |
SA368030 | H98 | Blood | Healthy Control |
SA368031 | H150 | Blood | Healthy Control |
SA368032 | H156 | Blood | Healthy Control |
SA368033 | H155 | Blood | Healthy Control |
SA368034 | H154 | Blood | Healthy Control |
SA368035 | H153 | Blood | Healthy Control |
SA368036 | H152 | Blood | Healthy Control |
SA368037 | H151 | Blood | Healthy Control |
SA368038 | H148 | Blood | Healthy Control |
SA368039 | H123 | Blood | Healthy Control |
SA368040 | H147 | Blood | Healthy Control |
SA368041 | H145 | Blood | Healthy Control |
SA368042 | H144 | Blood | Healthy Control |
SA368043 | H143 | Blood | Healthy Control |
SA368044 | H142 | Blood | Healthy Control |
SA368045 | H126 | Blood | Healthy Control |
SA368046 | H125 | Blood | Healthy Control |
SA368047 | H99 | Blood | Healthy Control |
SA368048 | H97 | Blood | Healthy Control |
SA368049 | H158 | Blood | Healthy Control |
SA368050 | H70 | Blood | Healthy Control |
SA368051 | H76 | Blood | Healthy Control |
SA368052 | H75 | Blood | Healthy Control |
SA368053 | H74 | Blood | Healthy Control |
SA368054 | H73 | Blood | Healthy Control |
SA368055 | H72 | Blood | Healthy Control |
SA368056 | H71 | Blood | Healthy Control |
SA368057 | H68 | Blood | Healthy Control |
SA368058 | H78 | Blood | Healthy Control |
SA368059 | H67 | Blood | Healthy Control |
SA368060 | H66 | Blood | Healthy Control |
SA368061 | H65 | Blood | Healthy Control |
SA368062 | H64 | Blood | Healthy Control |
SA368063 | H63 | Blood | Healthy Control |
SA368064 | H62 | Blood | Healthy Control |
SA368065 | H61 | Blood | Healthy Control |
SA368066 | H77 | Blood | Healthy Control |
SA368067 | H79 | Blood | Healthy Control |
SA368068 | H96 | Blood | Healthy Control |
SA368069 | H89 | Blood | Healthy Control |
SA368070 | H95 | Blood | Healthy Control |
SA368071 | H94 | Blood | Healthy Control |
SA368072 | H93 | Blood | Healthy Control |
SA368073 | H92 | Blood | Healthy Control |
SA368074 | H91 | Blood | Healthy Control |
SA368075 | H90 | Blood | Healthy Control |
SA368076 | H88 | Blood | Healthy Control |
SA368077 | H80 | Blood | Healthy Control |
SA368078 | H87 | Blood | Healthy Control |
SA368079 | H86 | Blood | Healthy Control |
SA368080 | H85 | Blood | Healthy Control |
SA368081 | H84 | Blood | Healthy Control |
SA368082 | H83 | Blood | Healthy Control |
SA368083 | H82 | Blood | Healthy Control |
SA368084 | H81 | Blood | Healthy Control |
SA368085 | H157 | Blood | Healthy Control |
SA368086 | H159 | Blood | Healthy Control |
SA368087 | H59 | Blood | Healthy Control |
SA368088 | H228 | Blood | Healthy Control |
SA368089 | H234 | Blood | Healthy Control |
SA368090 | H233 | Blood | Healthy Control |
SA368091 | H232 | Blood | Healthy Control |
SA368092 | H231 | Blood | Healthy Control |
SA368093 | H230 | Blood | Healthy Control |
SA368094 | H229 | Blood | Healthy Control |
SA368095 | H227 | Blood | Healthy Control |
SA368096 | H236 | Blood | Healthy Control |
SA368097 | H225 | Blood | Healthy Control |
SA368098 | H224 | Blood | Healthy Control |
SA368099 | H221 | Blood | Healthy Control |
SA368100 | H220 | Blood | Healthy Control |
SA368101 | H219 | Blood | Healthy Control |
SA368102 | H218 | Blood | Healthy Control |
SA368103 | H217 | Blood | Healthy Control |
SA368104 | H235 | Blood | Healthy Control |
SA368105 | H237 | Blood | Healthy Control |
SA368106 | H213 | Blood | Healthy Control |
SA368107 | H250 | Blood | Healthy Control |
SA368108 | H257 | Blood | Healthy Control |
SA368109 | H256 | Blood | Healthy Control |
SA368110 | H255 | Blood | Healthy Control |
SA368111 | H253 | Blood | Healthy Control |
SA368112 | H252 | Blood | Healthy Control |
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 |