Metabolomics Workbench : NIH Data Repository

MB Sample ID: SA087558

Local Sample ID:	V71
Subject ID:	SU001298
Subject Type:	Human
Subject Species:	Homo sapiens
Taxonomy ID:	9606
Age Or Age Range:	4-8 months
Gender:	Male and female
Human Ethnicity:	Mainly Caucasian
Human Trial Type:	RCT

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Subject:

Subject ID:	SU001298
Subject Type:	Human
Subject Species:	Homo sapiens
Taxonomy ID:	9606
Age Or Age Range:	4-8 months
Gender:	Male and female
Human Ethnicity:	Mainly Caucasian
Human Trial Type:	RCT

Factors:

Local Sample ID	MB Sample ID	Factor Level ID	Level Value	Factor Name
V71	SA087558	FL012892	6	Age

Collection:

Collection ID:	CO001292
Collection Summary:	The blood sample was collected in an EDTA tube and left at room temperature for 30 min and thereafter spun down for 10 min at 4000 rpm. The supernatant was collected and stored at -80 C until further analysis.
Sample Type:	Blood (plasma)
Storage Conditions:	-80℃

Treatment:

Treatment ID:	TR001313
Treatment Summary:	The pregnant women were enrolled in a double-blind, randomized controlled trial (DB-RCT)3. At enrollment during pregnancy week 22-26, the women were randomly assigned in a 1:1 ratio to receive 2.4 g per day of n−3 long-chain polyunsaturated fatty acids (LCPUFAs) in triacylglycerol form from fish oil capsules containing 55% eicosapentaenoic acid (20:5n–3, EPA) and 37% docosahexaenoic acid (22:6n–3, DHA (Incromega TG33/22, Croda, Health Care) or placebo in the form of lookalike olive oil capsules, containing 72% n–9 oleic acid and 12% n−6 linoleic acid (Pharma-Tech A/S). The women continued taking the daily supplement until 1 week after delivery, where they visited the research unit with their child. A subgroup of the pregnant women (n=623) also participated in another DB-RCT with a nested 2x2 factorial design in which they were assigned to 2400 IU of vitamin D per day or placebo from pregnancy week 22-26 till 1 week postpartum on top of the recommended pregnancy supplement of 400 IU/d; i.e. the women received 2800 vs. 400 IU/d of vitamin D, which did not significantly affect the offspring’s risk of developing asthma

Treatment ID:

TR001313

Treatment Summary:

The pregnant women were enrolled in a double-blind, randomized controlled trial (DB-RCT)3. At enrollment during pregnancy week 22-26, the women were randomly assigned in a 1:1 ratio to receive 2.4 g per day of n−3 long-chain polyunsaturated fatty acids (LCPUFAs) in triacylglycerol form from fish oil capsules containing 55% eicosapentaenoic acid (20:5n–3, EPA) and 37% docosahexaenoic acid (22:6n–3, DHA (Incromega TG33/22, Croda, Health Care) or placebo in the form of lookalike olive oil capsules, containing 72% n–9 oleic acid and 12% n−6 linoleic acid (Pharma-Tech A/S). The women continued taking the daily supplement until 1 week after delivery, where they visited the research unit with their child. A subgroup of the pregnant women (n=623) also participated in another DB-RCT with a nested 2x2 factorial design in which they were assigned to 2400 IU of vitamin D per day or placebo from pregnancy week 22-26 till 1 week postpartum on top of the recommended pregnancy supplement of 400 IU/d; i.e. the women received 2800 vs. 400 IU/d of vitamin D, which did not significantly affect the offspring’s risk of developing asthma

Sample Preparation:

Sampleprep ID:	SP001306
Sampleprep Summary:	The sample preparation was done using the automated system MicroLab STAR® system from Hamilton Company. Prior to extraction, the samples were fortified with recovery standards for quality control (QC) purposes. Methanol was used to extract the metabolites and precipitate the proteins during vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract was divided into four aliquots to be subsequently analyzed by LC-MS/MS comprising of four platforms. Samples were placed on a TurboVap® (Zymark) to remove the organic solvent and stored overnight under nitrogen before preparation for LC-MS/MS analysis.
Processing Storage Conditions:	-80℃

Combined analysis:

Analysis ID	AN002044	AN002045	AN002046	AN002047
Analysis type	MS	MS	MS	MS
Chromatography type	Reversed phase	Reversed phase	Reversed phase	HILIC
Chromatography system	Waters Acquity	Waters Acquity	Waters Acquity	Waters Acquity
Column	Waters Acquity BEH C18 (100 x 2mm,1.7um)	Waters Acquity BEH C18 (100 x 2mm,1.7um)	Waters Acquity BEH C18 (100 x 2mm,1.7um)	Waters Acquity BEH Amide (150 x 2.1mm,1.7um)
MS Type	ESI	ESI	ESI	ESI
MS instrument type	Orbitrap	Orbitrap	Orbitrap	Orbitrap
MS instrument name	Thermo Q Exactive Orbitrap	Thermo Q Exactive Orbitrap	Thermo Q Exactive Orbitrap	Thermo Q Exactive Orbitrap
Ion Mode	POSITIVE	POSITIVE	NEGATIVE	NEGATIVE
Units	peak area	peak area	peak area	peak area

Chromatography:

Chromatography ID:	CH001484
Methods Filename:	daniela_rago_CH_LC-MS_methods.pdf
Instrument Name:	Waters Acquity
Column Name:	Waters Acquity BEH C18 (100 x 2mm,1.7um)
Chromatography Type:	Reversed phase

Chromatography ID:	CH001485
Methods Filename:	daniela_rago_CH_LC-MS_methods.pdf
Instrument Name:	Waters Acquity
Column Name:	Waters Acquity BEH C18 (100 x 2mm,1.7um)
Chromatography Type:	Reversed phase

Chromatography ID:	CH001486
Methods Filename:	daniela_rago_CH_LC-MS_methods.pdf
Instrument Name:	Waters Acquity
Column Name:	Waters Acquity BEH C18 (100 x 2mm,1.7um)
Chromatography Type:	Reversed phase

Chromatography ID:	CH001487
Methods Filename:	daniela_rago_CH_LC-MS_methods.pdf
Instrument Name:	Waters Acquity
Column Name:	Waters Acquity BEH Amide (150 x 2.1mm,1.7um)
Chromatography Type:	HILIC

MS:

MS ID:	MS001896
Analysis ID:	AN002044
Instrument Name:	Thermo Q Exactive Orbitrap
Instrument Type:	Orbitrap
MS Type:	ESI
MS Comments:	The MS analysis alternated between MS and data-dependent MSn scans using dynamic exclusion. The scan range varied slighted between methods but covered 70-1000 m/z. Raw data was extracted, peak-identified and QC processed using Metabolon’s hardware and software. Compounds were identified by comparison to library entries of purified standards or recurrent unknown entities.
Ion Mode:	POSITIVE

MS ID:	MS001897
Analysis ID:	AN002045
Instrument Name:	Thermo Q Exactive Orbitrap
Instrument Type:	Orbitrap
MS Type:	ESI
MS Comments:	The MS analysis alternated between MS and data-dependent MSn scans using dynamic exclusion. The scan range varied slighted between methods but covered 70-1000 m/z. Raw data was extracted, peak-identified and QC processed using Metabolon’s hardware and software. Compounds were identified by comparison to library entries of purified standards or recurrent unknown entities.
Ion Mode:	POSITIVE

MS ID:	MS001898
Analysis ID:	AN002046
Instrument Name:	Thermo Q Exactive Orbitrap
Instrument Type:	Orbitrap
MS Type:	ESI
MS Comments:	The MS analysis alternated between MS and data-dependent MSn scans using dynamic exclusion. The scan range varied slighted between methods but covered 70-1000 m/z. Raw data was extracted, peak-identified and QC processed using Metabolon’s hardware and software. Compounds were identified by comparison to library entries of purified standards or recurrent unknown entities.
Ion Mode:	NEGATIVE

MS ID:	MS001899
Analysis ID:	AN002047
Instrument Name:	Thermo Q Exactive Orbitrap
Instrument Type:	Orbitrap
MS Type:	ESI
MS Comments:	The MS analysis alternated between MS and data-dependent MSn scans using dynamic exclusion. The scan range varied slighted between methods but covered 70-1000 m/z. Raw data was extracted, peak-identified and QC processed using Metabolon’s hardware and software. Compounds were identified by comparison to library entries of purified standards or recurrent unknown entities.
Ion Mode:	NEGATIVE