Summary of Study ST001799

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 PR001136. The data can be accessed directly via it's Project DOI: 10.21228/M8VQ4D 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	ST001799
Study Title	Recovery of internal std in SRM-1957
Study Type	Untargeted MS anlaysis
Study Summary	Validation of XLE quantification using standard reference material. High recovery of [13C] labelled chemicals was obtained for important classes of environmental chemicals (PCB, PBDE, PAH, chlorinated pesticides) in NIST SRM-1957. Recoveries ranged from 110±7% for [13C10]mirex to 91 to 105% for congeners of universally [13C] labeled PCBs, PBDEs and chlorinated pesticides, with only [13C12]p,p’-dichlorodiphenyldichloroethylene (p,p’-DDE) having low recovery of 65±6%. Therefore, the simplified extraction procedure provides an efficient recovery of environment chemicals in an organic phase.
Institute	Emory University
Department	Medicine/Pulmonary
Laboratory	Dean Jones
Last Name	Hu
First Name	Xin
Address	Emory University Whitehead building (Rm 225), 615 Michael Street
Email	xin.hu2@emory.edu
Phone	4047275091
Submit Date	2021-05-05
Raw Data Available	Yes
Raw Data File Type(s)	mzXML
Analysis Type Detail	GC-MS
Release Date	2021-05-20
Release Version	1

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Treatment:

Treatment ID:	TR001889
Treatment Summary:	50 µL formic acid (Emprove® Essential DAC, Sigma-Aldrich) was added to 200 µL SRM aliquots and immediately followed by addition of 200 µL hexane – ethyl acetate (2:1 v/v, ≥99% pure, Sigma-Aldrich) containing the internal standards (final concentration: 1 ng/mL). The sample mixture was shaken vigorously on ice using multi-tube vortexer (VWR VX-2500) for 1 h and centrifuged at 1000 g, 4 °C for 10 min. The sample mixture was chilled during entire extraction procedure. The organic supernatant was transferred to a new tube with 25 mg MgSO4 (≥99.99% pure, Sigma-Aldrich) and vortexed vigorously to remove water. After 10 min centrifugation at 1000 g, 80 µL of the final supernatant was spiked with instrumental internal standards (final concentration: 1 ng/mL) for analysis. Two 13C labeled chemicals [13C12]PCB-28 and [13C12]PBB-153 were used as volumetric internal standards added to the final extract, and nine 13C labeled chemicals (99% isotope enrichment for each) were spiked as recovery standards to estimate chemical recovery efficiency by XLE: [13C12]PCB-101, [13C12]PCB-153, [13C12]PCB-180, [13C12]PBDE-47, [13C12]PBDE-99, [13C6]anthracene, [13C10]mirex, [13C6]cis-permethrin, and [13C12]p,p’-DDE.

Treatment ID:

TR001889

Treatment Summary:

50 µL formic acid (Emprove® Essential DAC, Sigma-Aldrich) was added to 200 µL SRM aliquots and immediately followed by addition of 200 µL hexane – ethyl acetate (2:1 v/v, ≥99% pure, Sigma-Aldrich) containing the internal standards (final concentration: 1 ng/mL). The sample mixture was shaken vigorously on ice using multi-tube vortexer (VWR VX-2500) for 1 h and centrifuged at 1000 g, 4 °C for 10 min. The sample mixture was chilled during entire extraction procedure. The organic supernatant was transferred to a new tube with 25 mg MgSO4 (≥99.99% pure, Sigma-Aldrich) and vortexed vigorously to remove water. After 10 min centrifugation at 1000 g, 80 µL of the final supernatant was spiked with instrumental internal standards (final concentration: 1 ng/mL) for analysis. Two 13C labeled chemicals [13C12]PCB-28 and [13C12]PBB-153 were used as volumetric internal standards added to the final extract, and nine 13C labeled chemicals (99% isotope enrichment for each) were spiked as recovery standards to estimate chemical recovery efficiency by XLE: [13C12]PCB-101, [13C12]PCB-153, [13C12]PCB-180, [13C12]PBDE-47, [13C12]PBDE-99, [13C6]anthracene, [13C10]mirex, [13C6]cis-permethrin, and [13C12]p,p’-DDE.