Metabolomics Workbench : NIH Data Repository

MB Sample ID: SA165023

Local Sample ID:	Model mixture 3
Subject ID:	SU001855
Subject Type:	Synthetic sample

Select appropriate tab below to view additional metadata details:

Subject:

Subject ID:	SU001855
Subject Type:	Synthetic sample

Factors:

Local Sample ID	MB Sample ID	Factor Level ID	Level Value	Factor Name
Model mixture 3	SA165023	FL019752	8M - pos	Experimental Condition

Collection:

Collection ID:	CO001848
Collection Summary:	PD1074 C. elegans samples (~10 mg) were collected and lyophilized.
Sample Type:	Worms
Storage Conditions:	-80℃

Treatment:

Treatment ID:	TR001868
Treatment Summary:	standard PD1047 C.elegans treatment

Sample Preparation:

Sampleprep ID:	SP001861
Sampleprep Summary:	Model Mixture Sample Preparation One hundred and four selected chemical standard compounds were purchased from Sigma-Aldrich (St. Louis, MO, USA) and used to prepare stock solutions at a concentration of 0.001 M in LC-MS grade methanol (Fisher Scientific, Pittsburgh, PA, USA). These standards were selected because they map to key metabolic pathways, some involved in cancer. If a chemical could not be completely dissolved in methanol, LC-MS grade water (Fisher Scientific, Pittsburgh, PA, USA) was added to increase solubility. A pooled sample of 104 standard compounds was diluted with methanol at a final concentration of 5 μM. PD1074 C. elegans Bio-mixture Sample Preparation Three 2.0 mm zirconium oxide beads and ~75 μL volume of 0.5 mm glass beads were added to each lyophilized PD1074 C. elegans sample (~10 mg). Samples were placed in a TissueLyser II (QIAGEN, Hilden, Germany) and homogenized at 1,800 rpm, -80 °C for 3 min. One and a half mL of 80% methanol (in water) was added to each homogenized sample. Samples were then shaken using an Isotemp high speed shaker (Fisher Scientific, Pittsburgh, PA, USA) at 1,500 rpm for 30 min, and centrifuged at 22,100 g for 5 min. The supernatant was collected, dried and stored at -80 °C. Prior to MS analysis, dried C. elegans matrices were resuspended with 1 mL LC-MS grade methanol containing the 104 standard compounds at a 5 μM concentration.

Sampleprep ID:

SP001861

Sampleprep Summary:

Model Mixture Sample Preparation One hundred and four selected chemical standard compounds were purchased from Sigma-Aldrich (St. Louis, MO, USA) and used to prepare stock solutions at a concentration of 0.001 M in LC-MS grade methanol (Fisher Scientific, Pittsburgh, PA, USA). These standards were selected because they map to key metabolic pathways, some involved in cancer. If a chemical could not be completely dissolved in methanol, LC-MS grade water (Fisher Scientific, Pittsburgh, PA, USA) was added to increase solubility. A pooled sample of 104 standard compounds was diluted with methanol at a final concentration of 5 μM. PD1074 C. elegans Bio-mixture Sample Preparation Three 2.0 mm zirconium oxide beads and ~75 μL volume of 0.5 mm glass beads were added to each lyophilized PD1074 C. elegans sample (~10 mg). Samples were placed in a TissueLyser II (QIAGEN, Hilden, Germany) and homogenized at 1,800 rpm, -80 °C for 3 min. One and a half mL of 80% methanol (in water) was added to each homogenized sample. Samples were then shaken using an Isotemp high speed shaker (Fisher Scientific, Pittsburgh, PA, USA) at 1,500 rpm for 30 min, and centrifuged at 22,100 g for 5 min. The supernatant was collected, dried and stored at -80 °C. Prior to MS analysis, dried C. elegans matrices were resuspended with 1 mL LC-MS grade methanol containing the 104 standard compounds at a 5 μM concentration.

Combined analysis:

Analysis ID	AN002886	AN002887
Analysis type	MS	MS
Chromatography type	None (Direct infusion)	None (Direct infusion)
Chromatography system	none	none
Column	none	none
MS Type	ESI	ESI
MS instrument type	FT-ICR	FT-ICR
MS instrument name	Bruker Solarix FT-ICR-MS	Bruker Solarix FT-ICR-MS
Ion Mode	POSITIVE	NEGATIVE
Units	Da	Da

Chromatography:

Chromatography ID:	CH002140
Instrument Name:	none
Column Name:	none
Chromatography Type:	None (Direct infusion)

MS:

MS ID:	MS002679
Analysis ID:	AN002886
Instrument Name:	Bruker Solarix FT-ICR-MS
Instrument Type:	FT-ICR
MS Type:	ESI
MS Comments:	Samples were analyzed in positive and negative ion modes with direct infusion FT-ICR MS. A spectral size of 8 M was used for data acquisition with an ion accumulation time of 0.025 s and a scan range of 73.71 – 1000.00 m/z. Average scans were set to 200. Raw data files were converted into mzML format using MSConvert. Spectral features were extracted using MZmine 2.51.
Ion Mode:	POSITIVE
Capillary Voltage:	5.0kV
Dry Gas Flow:	4.0 L/min
Dry Gas Temp:	180 °C
Nebulizer:	0.5bar

MS ID:	MS002680
Analysis ID:	AN002887
Instrument Name:	Bruker Solarix FT-ICR-MS
Instrument Type:	FT-ICR
MS Type:	ESI
MS Comments:	Samples were analyzed in positive and negative ion modes with direct infusion FT-ICR MS. A spectral size of 8 M was used for data acquisition with an ion accumulation time of 0.025 s and a scan range of 73.71 – 1000.00 m/z. Average scans were set to 200. Raw data files were converted into mzML format using MSConvert. Spectral features were extracted using MZmine 2.51.
Ion Mode:	NEGATIVE
Capillary Voltage:	-4.5kV
Dry Gas Flow:	4.0 L/min
Dry Gas Temp:	180 °C
Nebulizer:	0.5bar