#METABOLOMICS WORKBENCH xin_hu_emory_20210504_062042 DATATRACK_ID:2616 STUDY_ID:ST001787 ANALYSIS_ID:AN002898 PROJECT_ID:PR001136
VERSION             	1
CREATED_ON             	May 4, 2021, 5:13 pm
#PROJECT
PR:PROJECT_TITLE                 	A scalable workflow for the human exposome
PR:PROJECT_TYPE                  	Untargeted GC-MS quantitative analysis
PR:PROJECT_SUMMARY               	Complementing the genome with an understanding of the human exposome is an
PR:PROJECT_SUMMARY               	important challenge for contemporary science and technology. Tens of thousands
PR:PROJECT_SUMMARY               	of chemicals are used in commerce, yet cost for targeted environmental chemical
PR:PROJECT_SUMMARY               	analysis limits surveillance to a few hundred known hazards. To overcome
PR:PROJECT_SUMMARY               	limitations which prevent scaling to thousands of chemicals, we developed a
PR:PROJECT_SUMMARY               	single-step express liquid extraction (XLE), gas chromatography high-resolution
PR:PROJECT_SUMMARY               	mass spectrometry (GC-HRMS) analysis and computational pipeline to
PR:PROJECT_SUMMARY               	operationalize the human exposome. We show that the workflow supports
PR:PROJECT_SUMMARY               	quantification of environmental chemicals in human plasma (200 µL) and tissue
PR:PROJECT_SUMMARY               	(≤ 100 mg) samples. The method also provides high resolution, sensitivity and
PR:PROJECT_SUMMARY               	selectivity for exposome epidemiology of mass spectral features without a priori
PR:PROJECT_SUMMARY               	knowledge of chemical identity. The simplicity of the method can facilitate
PR:PROJECT_SUMMARY               	harmonization of environmental biomonitoring between laboratories and enable
PR:PROJECT_SUMMARY               	population level human exposome research with limited sample volume.
PR:INSTITUTE                     	Emory University
PR:DEPARTMENT                    	Medicine/Pulmonary
PR:LABORATORY                    	Dean Jones
PR:LAST_NAME                     	Hu
PR:FIRST_NAME                    	Xin
PR:ADDRESS                       	Emory University Whitehead building (Rm 225), 615 Michael Street, Atlanta,
PR:ADDRESS                       	Georgia, 30322, USA
PR:EMAIL                         	xin.hu2@emory.edu
PR:PHONE                         	4047275091
PR:FUNDING_SOURCE                	This study was supported by the NIEHS, U2C ES030163 (DPJ), U2C ES030859 (DIW)
PR:FUNDING_SOURCE                	and P30 ES019776 (CJM), NIDDK RC2 DK118619 (KNL), NHLBI R01 HL086773 (DPJ), US
PR:FUNDING_SOURCE                	Department of Defense W81XWH2010103 (DPJ), and the Chris M. Carlos and Catharine
PR:FUNDING_SOURCE                	Nicole Jockisch Carlos Endowment Fund in Primary Sclerosing Cholangitis (PSC)
PR:FUNDING_SOURCE                	(KNL).
PR:CONTRIBUTORS                  	Xin Hu, Douglas I. Walker, Yongliang Liang, M. Ryan Smith, Michael L. Orr, Brian
PR:CONTRIBUTORS                  	D. Juran, Chunyu Ma, Karan Uppal, Michael Koval, Greg S. Martin, David C.
PR:CONTRIBUTORS                  	Neujahr, Carmen J. Marsit, Young-Mi Go, Kurt Pennell, Gary W. Miller,
PR:CONTRIBUTORS                  	Konstantinos N. Lazaridis, Dean P. Jones
#STUDY
ST:STUDY_TITLE                   	GC-XLE method development: dSPE and MgSO4 as clean-up for sample preparation
ST:STUDY_TYPE                    	Untargeted MS anlaysis
ST:STUDY_SUMMARY                 	Compared to using dispersive SPE (dSPE) based on the QuEChERS procedure, we
ST:STUDY_SUMMARY                 	found similar reproducibility using high purity MgSO4 to analyze standard
ST:STUDY_SUMMARY                 	reference material (SRM) of human serum and human plasma samples and slightly
ST:STUDY_SUMMARY                 	higher recovery of targeted chemicals using MgSO4. To avoid contamination by
ST:STUDY_SUMMARY                 	environmental chemicals in solvents and reagents used for QuEChERS, we chose to
ST:STUDY_SUMMARY                 	use high purity MgSO4 to remove water-soluble interferences.
ST:INSTITUTE                     	Emory University
ST:DEPARTMENT                    	Medicine/Pulmonary
ST:LABORATORY                    	Dean Jones
ST:LAST_NAME                     	Hu
ST:FIRST_NAME                    	Xin
ST:ADDRESS                       	Emory University Whitehead building (Rm 225), 615 Michael Street
ST:EMAIL                         	xin.hu2@emory.edu
ST:PHONE                         	4047275091
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-10_dSPE_1	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-10_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-10_dSPE_2	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-10_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-10_dSPE_3	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-10_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-10_dSPE_4	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-10_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-1_MgSO4_1	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-1_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-1_MgSO4_2	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-1_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-1_MgSO4_3	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-1_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-1_MgSO4_4	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-1_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-2_MgSO4_1	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-2_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-2_MgSO4_2	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-2_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-2_MgSO4_3	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-2_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-2_MgSO4_4	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-2_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-3_MgSO4_1	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-3_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-3_MgSO4_2	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-3_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-3_MgSO4_3	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-3_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-3_MgSO4_4	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-3_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-4_MgSO4_1	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-4_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-4_MgSO4_2	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-4_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-4_MgSO4_3	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-4_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-4_MgSO4_4	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-4_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-5_MgSO4_1	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-5_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-5_MgSO4_2	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-5_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-5_MgSO4_3	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-5_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-5_MgSO4_4	cleanup:MgSO4 | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-5_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-6_dSPE_1	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-6_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-6_dSPE_2	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-6_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-6_dSPE_3	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-6_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-7_dSPE_1	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-7_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-7_dSPE_2	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-7_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-7_dSPE_3	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-7_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-7_dSPE_4	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-7_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-8_dSPE_1	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-8_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-8_dSPE_2	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-8_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-8_dSPE_3	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-8_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-8_dSPE_4	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-8_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-9_dSPE_1	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-9_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-9_dSPE_2	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-9_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-9_dSPE_3	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-9_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CHDWB-9_dSPE_4	cleanup:dSPE | source:CHDWB plasma	RAW_FILE_NAME=CHDWB-9_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ExSTD5	cleanup:QC | source:std/solvent	RAW_FILE_NAME=ExSTD5.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Isooctane_1	cleanup:QC | source:std/solvent	RAW_FILE_NAME=Isooctane_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Isooctane_4	cleanup:QC | source:std/solvent	RAW_FILE_NAME=Isooctane_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-10_dSPE_1	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-10_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-10_dSPE_2	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-10_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-10_dSPE_3	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-10_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-10_dSPE_4	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-10_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-1_MgSO4_1	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-1_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-1_MgSO4_2	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-1_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-1_MgSO4_3	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-1_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-1_MgSO4_4	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-1_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-2_MgSO4_1	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-2_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-2_MgSO4_2	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-2_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-2_MgSO4_3	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-2_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-2_MgSO4_4	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-2_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-3_MgSO4_1	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-3_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-3_MgSO4_2	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-3_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-3_MgSO4_3	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-3_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-3_MgSO4_4	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-3_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-4_MgSO4_1	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-4_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-4_MgSO4_2	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-4_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-4_MgSO4_3	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-4_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-4_MgSO4_4	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-4_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-5_MgSO4_1	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-5_MgSO4_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-5_MgSO4_2	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-5_MgSO4_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-5_MgSO4_3	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-5_MgSO4_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-5_MgSO4_4	cleanup:MgSO4 | source:SRM1958	RAW_FILE_NAME=NIST1958-5_MgSO4_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-6_dSPE_1	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-6_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-6_dSPE_2	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-6_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-6_dSPE_3	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-6_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-6_dSPE_4	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-6_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-7_dSPE_1	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-7_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-7_dSPE_2	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-7_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-7_dSPE_3	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-7_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-7_dSPE_4	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-7_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-8_dSPE_1	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-8_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-8_dSPE_2	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-8_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-8_dSPE_3	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-8_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-8_dSPE_4	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-8_dSPE_4.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-9_dSPE_1	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-9_dSPE_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-9_dSPE_2	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-9_dSPE_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-9_dSPE_3	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-9_dSPE_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	NIST1958-9_dSPE_4	cleanup:dSPE | source:SRM1958	RAW_FILE_NAME=NIST1958-9_dSPE_4.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Ethylenediaminetetraacetic acid (EDTA)-treated plasma samples were collected
CO:COLLECTION_SUMMARY            	following standard operating procedures. Two samples were randomly selected from
CO:COLLECTION_SUMMARY            	archival samples obtained from the Center for Health Discovery and Well Being
CO:COLLECTION_SUMMARY            	(CHDWB) cohort of approximately 750 individuals and pooled to complete the test
CO:COLLECTION_SUMMARY            	of XLE method development. The original study was conducted under Emory
CO:COLLECTION_SUMMARY            	Investigational Review Board (IRB approval No. 00007243) and included both
CO:COLLECTION_SUMMARY            	genders and individuals self-identifying as white, black, Hispanic and Asian.
CO:COLLECTION_SUMMARY            	SRM1958 are standard reference material of human serum fortified with organic
CO:COLLECTION_SUMMARY            	contaminants and were purchased from National Institute of Standards &
CO:COLLECTION_SUMMARY            	Technology (NIST).
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	For pooled plasma or SRM1958, 50 µL formic acid (Emprove® Essential DAC,
TR:TREATMENT_SUMMARY             	Sigma-Aldrich) was added to 200 µL plasma/SRM aliquots and immediately followed
TR:TREATMENT_SUMMARY             	by addition of 200 µL hexane – ethyl acetate (2:1 v/v, ≥99% pure,
TR:TREATMENT_SUMMARY             	Sigma-Aldrich) containing the internal standards (final concentration: 1 ng/mL).
TR:TREATMENT_SUMMARY             	The sample mixture was shaken vigorously on ice using multi-tube vortexer (VWR
TR:TREATMENT_SUMMARY             	VX-2500) for 1 h and centrifuged at 1000 g, 4 °C for 10 min. The sample mixture
TR:TREATMENT_SUMMARY             	was chilled during entire extraction procedure. The organic supernatant was
TR:TREATMENT_SUMMARY             	transferred to a new tube with 25 mg MgSO4 (≥99.99% pure, Sigma-Aldrich), or
TR:TREATMENT_SUMMARY             	dSPE (Restek Catalog 26125) for testing of QuEChERS based procedure, and
TR:TREATMENT_SUMMARY             	vortexed vigorously to remove water. After 10 min centrifugation at 1000 g, 80
TR:TREATMENT_SUMMARY             	µL of the final supernatant was spiked with instrumental internal standards
TR:TREATMENT_SUMMARY             	(final concentration: 1 ng/mL) for analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Same as treatment
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Samples were analyzed with three injections using GC-HRMS with a Thermo
CH:CHROMATOGRAPHY_SUMMARY        	Scientific Q Exactive GC hybrid quadrupole Orbitrap mass spectrometer with 2 µL
CH:CHROMATOGRAPHY_SUMMARY        	per injection. A capillary DB-5MS column (15 m × 0.25 mm × 0.25 µm film
CH:CHROMATOGRAPHY_SUMMARY        	thickness) was used with the following temperature program: hold 75 °C for 1
CH:CHROMATOGRAPHY_SUMMARY        	min, 25 °C/min to 180 °C, 6 °C/min to 250 °C, 20 °C/min to 350 °C and hold
CH:CHROMATOGRAPHY_SUMMARY        	for 5 min. The flow rate of the helium carrier gas was 1 mL/min. Ion source and
CH:CHROMATOGRAPHY_SUMMARY        	transfer line temperatures were 250°C and 280°C, respectively. Data were
CH:CHROMATOGRAPHY_SUMMARY        	collected from 3 to 24.37 min with positive electron ionization (EI) mode (+70
CH:CHROMATOGRAPHY_SUMMARY        	eV), scanning from m/z 85.0000 to 850.0000 with a resolution of 60,000.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Thermo Trace 1310
CH:COLUMN_NAME                   	Agilent DB5-MS (15m x 0.25mm, 0.25um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Data were collected from 3 to 24.37 min with positive electron ionization (EI)
MS:MS_COMMENTS                   	mode (+70 eV), scanning from m/z 85.0000 to 850.0000 with a resolution of
MS:MS_COMMENTS                   	60,000. Raw data were examined by checking signal-to-noise ratio, peak shape and
MS:MS_COMMENTS                   	spectral information for surrogate and internal standards using a 5 ppm m/z
MS:MS_COMMENTS                   	tolerance and 30 s retention time window in xCalibur Qualbrowser software. Data
MS:MS_COMMENTS                   	extraction was performed by XCMS to generate about 40,000 chemical features
MS:MS_COMMENTS                   	identified by spectral m/z and retention time.
MS:MS_RESULTS_FILE               	ST001787_AN002898_Results.txt	UNITS:raw intensity	Has m/z:Yes	Has RT:Yes	RT units:Seconds
#END