#METABOLOMICS WORKBENCH siriphan_man_20250602_061216 DATATRACK_ID:5981 STUDY_ID:ST003989 ANALYSIS_ID:AN006570 PROJECT_ID:PR002474
VERSION             	1
CREATED_ON             	June 6, 2025, 2:23 am
#PROJECT
PR:PROJECT_TITLE                 	Plasma Metabolomic Analysis in Thai EGFR-mutated Non-Small Cell Lung Cancer
PR:PROJECT_TITLE                 	Patients
PR:PROJECT_SUMMARY               	Lung cancer remains the leading cause of cancer-related deaths worldwide,
PR:PROJECT_SUMMARY               	emphasizing an urgent need for effective, non-invasive diagnostic and prognostic
PR:PROJECT_SUMMARY               	biomarkers. Metabolic reprogramming driven by oncogenic driver alterations,
PR:PROJECT_SUMMARY               	especially EGFR mutations in non-small cell lung cancer (NSCLC), provides
PR:PROJECT_SUMMARY               	promising metabolic signatures detectable in plasma. This study aimed to
PR:PROJECT_SUMMARY               	identify plasma metabolomic biomarkers distinguishing healthy individuals from
PR:PROJECT_SUMMARY               	NSCLC patients and to further stratify NSCLC patients by EGFR mutation status
PR:PROJECT_SUMMARY               	and EGFR tyrosine kinase inhibitor (TKI) resistance. Using gas
PR:PROJECT_SUMMARY               	chromatography-mass spectrometry (GC-MS) and liquid chromatography-mass
PR:PROJECT_SUMMARY               	spectrometry (LC-MS/MS), we quantified four groups of targeted metabolites
PR:PROJECT_SUMMARY               	(amino acids, organic acids, sugar and sugar alcohols, and phospholipids) of 78
PR:PROJECT_SUMMARY               	individuals, including NSCLC patients and healthy controls. Metabolomic
PR:PROJECT_SUMMARY               	signatures distinctly separated healthy controls from NSCLC patients and,
PR:PROJECT_SUMMARY               	furthermore, EGFR-mutated NSCLC from EGFR wild-type cases. Additionally,
PR:PROJECT_SUMMARY               	metabolomics results effectively distinguished EGFR TKI-resistant from
PR:PROJECT_SUMMARY               	treatment-naïve EGFR-mutated NSCLC. Our findings highlight the potential of
PR:PROJECT_SUMMARY               	plasma metabolites as minimally invasive biomarkers for molecular classification
PR:PROJECT_SUMMARY               	and monitoring therapeutic response in NSCLC patients.
PR:INSTITUTE                     	Mahidol University
PR:LAST_NAME                     	Khoomrung
PR:FIRST_NAME                    	Sakda
PR:ADDRESS                       	2 Wanglang road
PR:EMAIL                         	Sakda.kho@mahidol.edu
PR:PHONE                         	024195505
#STUDY
ST:STUDY_TITLE                   	Plasma Metabolomic Analysis in Thai EGFR-mutated Non-Small Cell Lung Cancer
ST:STUDY_TITLE                   	Patients
ST:STUDY_SUMMARY                 	Lung cancer remains the leading cause of cancer-related deaths worldwide,
ST:STUDY_SUMMARY                 	emphasizing an urgent need for effective, non-invasive diagnostic and prognostic
ST:STUDY_SUMMARY                 	biomarkers. Metabolic reprogramming driven by oncogenic driver alterations,
ST:STUDY_SUMMARY                 	especially EGFR mutations in non-small cell lung cancer (NSCLC), provides
ST:STUDY_SUMMARY                 	promising metabolic signatures detectable in plasma. This study aimed to
ST:STUDY_SUMMARY                 	identify plasma metabolomic biomarkers distinguishing healthy individuals from
ST:STUDY_SUMMARY                 	NSCLC patients and to further stratify NSCLC patients by EGFR mutation status
ST:STUDY_SUMMARY                 	and EGFR tyrosine kinase inhibitor (TKI) resistance. Using gas
ST:STUDY_SUMMARY                 	chromatography-mass spectrometry (GC-MS), we quantified 21 amino acids of 78
ST:STUDY_SUMMARY                 	individuals, including NSCLC patients and healthy controls.
ST:INSTITUTE                     	Mahidol University
ST:LAST_NAME                     	Khoomrung
ST:FIRST_NAME                    	Sakda
ST:ADDRESS                       	2 Wanglang road
ST:EMAIL                         	siriphan.man@mahidol.edu
ST:PHONE                         	025195505
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male and female
#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           	-	A01	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A01re.D
SUBJECT_SAMPLE_FACTORS           	-	A02	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A02re.D
SUBJECT_SAMPLE_FACTORS           	-	A13	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A13.D
SUBJECT_SAMPLE_FACTORS           	-	A14	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A14.D
SUBJECT_SAMPLE_FACTORS           	-	A20	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A20.D
SUBJECT_SAMPLE_FACTORS           	-	A22	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A22.D
SUBJECT_SAMPLE_FACTORS           	-	A23	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A23.D
SUBJECT_SAMPLE_FACTORS           	-	A24	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A24.D
SUBJECT_SAMPLE_FACTORS           	-	A25	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A25.D
SUBJECT_SAMPLE_FACTORS           	-	A26	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A26.D
SUBJECT_SAMPLE_FACTORS           	-	A27	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A27.D
SUBJECT_SAMPLE_FACTORS           	-	A28	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A28.D
SUBJECT_SAMPLE_FACTORS           	-	A29	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A29.D
SUBJECT_SAMPLE_FACTORS           	-	A30	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A30.D
SUBJECT_SAMPLE_FACTORS           	-	A31	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A31.D
SUBJECT_SAMPLE_FACTORS           	-	A32	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A32.D
SUBJECT_SAMPLE_FACTORS           	-	A33	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A33.D
SUBJECT_SAMPLE_FACTORS           	-	A34	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A34.D
SUBJECT_SAMPLE_FACTORS           	-	A35	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A35.D
SUBJECT_SAMPLE_FACTORS           	-	A36	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A36.D
SUBJECT_SAMPLE_FACTORS           	-	A37	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A37.D
SUBJECT_SAMPLE_FACTORS           	-	A38	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A38.D
SUBJECT_SAMPLE_FACTORS           	-	A39	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A39.D
SUBJECT_SAMPLE_FACTORS           	-	A40	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A40.D
SUBJECT_SAMPLE_FACTORS           	-	A41	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A41re.D
SUBJECT_SAMPLE_FACTORS           	-	A42	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A42.D
SUBJECT_SAMPLE_FACTORS           	-	A43	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A43.D
SUBJECT_SAMPLE_FACTORS           	-	A45	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A45.D
SUBJECT_SAMPLE_FACTORS           	-	A46	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=A46.D
SUBJECT_SAMPLE_FACTORS           	-	B01	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B01.D
SUBJECT_SAMPLE_FACTORS           	-	B02	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B02.D
SUBJECT_SAMPLE_FACTORS           	-	B05	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B05.D
SUBJECT_SAMPLE_FACTORS           	-	B06	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B06.D
SUBJECT_SAMPLE_FACTORS           	-	B07	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B07.D
SUBJECT_SAMPLE_FACTORS           	-	B08	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B08.D
SUBJECT_SAMPLE_FACTORS           	-	B09	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B09.D
SUBJECT_SAMPLE_FACTORS           	-	B10	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B10.D
SUBJECT_SAMPLE_FACTORS           	-	B11	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B11.D
SUBJECT_SAMPLE_FACTORS           	-	B12	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B12.D
SUBJECT_SAMPLE_FACTORS           	-	B13	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B13.D
SUBJECT_SAMPLE_FACTORS           	-	B14	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B14.D
SUBJECT_SAMPLE_FACTORS           	-	B15	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B15.D
SUBJECT_SAMPLE_FACTORS           	-	B16	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B16.D
SUBJECT_SAMPLE_FACTORS           	-	B17	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B17.D
SUBJECT_SAMPLE_FACTORS           	-	B18	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B18.D
SUBJECT_SAMPLE_FACTORS           	-	B19	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B19.D
SUBJECT_SAMPLE_FACTORS           	-	B21	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B21.D
SUBJECT_SAMPLE_FACTORS           	-	B22	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B22.D
SUBJECT_SAMPLE_FACTORS           	-	B23	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B23.D
SUBJECT_SAMPLE_FACTORS           	-	B24	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B24.D
SUBJECT_SAMPLE_FACTORS           	-	B25	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B25.D
SUBJECT_SAMPLE_FACTORS           	-	B26	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B26.D
SUBJECT_SAMPLE_FACTORS           	-	B27	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B27.D
SUBJECT_SAMPLE_FACTORS           	-	B28	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B28.D
SUBJECT_SAMPLE_FACTORS           	-	B30	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B30.D
SUBJECT_SAMPLE_FACTORS           	-	B33	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B33.D
SUBJECT_SAMPLE_FACTORS           	-	B34	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B34.D
SUBJECT_SAMPLE_FACTORS           	-	B42	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	RAW_FILE_NAME(Amino acids RAW file)=B42.D
SUBJECT_SAMPLE_FACTORS           	-	C01	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C01.D
SUBJECT_SAMPLE_FACTORS           	-	C02	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C02.D
SUBJECT_SAMPLE_FACTORS           	-	C03	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C03.D
SUBJECT_SAMPLE_FACTORS           	-	C04	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C04.D
SUBJECT_SAMPLE_FACTORS           	-	C05	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C05.D
SUBJECT_SAMPLE_FACTORS           	-	C06	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C06.D
SUBJECT_SAMPLE_FACTORS           	-	C07	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C07.D
SUBJECT_SAMPLE_FACTORS           	-	C08	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C08.D
SUBJECT_SAMPLE_FACTORS           	-	C09	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C09.D
SUBJECT_SAMPLE_FACTORS           	-	C10	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	RAW_FILE_NAME(Amino acids RAW file)=C10.D
SUBJECT_SAMPLE_FACTORS           	-	D01	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D01.D
SUBJECT_SAMPLE_FACTORS           	-	D02	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D02.D
SUBJECT_SAMPLE_FACTORS           	-	D03	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D03.D
SUBJECT_SAMPLE_FACTORS           	-	D04	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D04.D
SUBJECT_SAMPLE_FACTORS           	-	D05	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D05.D
SUBJECT_SAMPLE_FACTORS           	-	D06	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D06.D
SUBJECT_SAMPLE_FACTORS           	-	D08	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D08.D
SUBJECT_SAMPLE_FACTORS           	-	D09	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D09.D
SUBJECT_SAMPLE_FACTORS           	-	D10	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D10.D
SUBJECT_SAMPLE_FACTORS           	-	D11	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	RAW_FILE_NAME(Amino acids RAW file)=D11.D
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was drawn directly into Cell-Free DNA BCT® tubes to stabilize cell-free
CO:COLLECTION_SUMMARY            	DNA. Plasma was separated from cellular components by centrifugation. For NSCLC
CO:COLLECTION_SUMMARY            	patients, plasma was first subjected to EGFR mutation analysis. Plasma aliquots
CO:COLLECTION_SUMMARY            	from all participants were stored at −80°C until subsequent analysis.
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	Treatment-naïve NSCLC patients had never received any systemic treatment for
TR:TREATMENT_SUMMARY             	lung cancer. EGFR TKI-resistant NSCLC patients had evidence of disease
TR:TREATMENT_SUMMARY             	progression according to the Response Evaluation Criteria In Solid Tumors
TR:TREATMENT_SUMMARY             	(RECIST) version 1.1 after receiving first- or second-generation EGFR TKI
TR:TREATMENT_SUMMARY             	treatment. All EGFR TKI-resistant NSCLC patients had acquired EGFR T790M
TR:TREATMENT_SUMMARY             	mutation.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For free amino acids, plasma samples (50 µL) were vortexed with 4 ml of 25%
SP:SAMPLEPREP_SUMMARY            	acetonitrile in 0.1 M HCl for 2 min and sonicated at room temperature for 20
SP:SAMPLEPREP_SUMMARY            	min., centrifuged at 9000 x g for 10 min. An aliquot (50 µl) of the supernatant
SP:SAMPLEPREP_SUMMARY            	was transferred to a 2 ml GC glass vial, which was added with 50 µl of
SP:SAMPLEPREP_SUMMARY            	norleucine (200 nmol/ml) as an internal standard. Then, the mixture was dried at
SP:SAMPLEPREP_SUMMARY            	60°C about 1-2 hr, added with 50 µl dichloromethane, and dried again for 30
SP:SAMPLEPREP_SUMMARY            	min. The dried samples were added with 50 µl of derivatizing agent,
SP:SAMPLEPREP_SUMMARY            	N-tert-Butyldimethylsilyl-N-methyltrifluoroacetamide with 1%
SP:SAMPLEPREP_SUMMARY            	tert-Butyldimethylchlorosilane (MTBSTFA + 1% TBDMSCl) and 50 µl of
SP:SAMPLEPREP_SUMMARY            	acetonitrile. The samples were sealed with an aluminum cap with PTFE/Red Rubber
SP:SAMPLEPREP_SUMMARY            	Septa and incubated at 100°C for 4 hr in a hot-air oven. After the sample was
SP:SAMPLEPREP_SUMMARY            	left at room temperature, 2 µl of the sample was analyzed by GC-MS/MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The chromatographic analysis was performed on a gas chromatography (Agilent;
CH:CHROMATOGRAPHY_SUMMARY        	7890B) equipped with a mass spectrometer (Agilent, 7000D) and PAL auto sampler
CH:CHROMATOGRAPHY_SUMMARY        	system. A 2 µl of sample was injected to GC-MS with split mode at a 1:5 split
CH:CHROMATOGRAPHY_SUMMARY        	ratio at 280°C into a DB-5MS column (30 m, 0.25 mm id). Helium was used as a
CH:CHROMATOGRAPHY_SUMMARY        	carrier gas with a constant flow rate of 1.4 ml/min. The GC oven was programmed
CH:CHROMATOGRAPHY_SUMMARY        	as follows: ramp from 130°C to 190°C (6 °C/min) and to 230°C (30 °C/min),
CH:CHROMATOGRAPHY_SUMMARY        	held at 230°C for 5 min, then ramp to 325 °C, and held at 325°C for 6 min.
CH:CHROMATOGRAPHY_SUMMARY        	The transfer line, ion source, and quadrupole were set as 325 °C, 240 °C, and
CH:CHROMATOGRAPHY_SUMMARY        	180 °C, respectively.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Agilent DB5-MS (30m x 0.25mm, 0.25um)
CH:SOLVENT_A                     	not applicable
CH:SOLVENT_B                     	not applicable
CH:FLOW_GRADIENT                 	not applicable
CH:FLOW_RATE                     	1.4 ml/min
CH:COLUMN_TEMPERATURE            	not applicable
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 7000B
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The MS operated in multiple reaction monitoring mode. Key parameters: capillary
MS:MS_COMMENTS                   	voltage 3.0 kV, source temperature 150 °C, desolvation gas (N₂) 650 L/h at
MS:MS_COMMENTS                   	450 °C, cone gas 150 L/h, nebulizer gas (Ar) 6.0 bar, collision gas 0.20
MS:MS_COMMENTS                   	mL/min.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	micro molar
MS_METABOLITE_DATA_START
Samples	A01	A02	A13	A14	A20	A22	A23	A24	A25	A26	A27	A28	A29	A30	A31	A32	A33	A34	A35	A36	A37	A38	A39	A40	A41	A42	A43	A45	A46	B01	B02	B05	B06	B07	B08	B09	B10	B11	B12	B13	B14	B15	B16	B17	B18	B19	B21	B22	B23	B24	B25	B26	B27	B28	B30	B33	B34	B42	C01	C02	C03	C04	C05	C06	C07	C08	C09	C10	D01	D02	D03	D04	D05	D06	D08	D09	D10	D11
Factors	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:NSCLC | EGFR mutation:No | Treatment:Naïve	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:Healthy | EGFR mutation:n/a | Treatment:n/a	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant	Sample source:Plasma | Disease:NSCLC | EGFR mutation:Yes | Treatment:TKI resistant
Ala	173.1128223	342.9139229	135.3229897	229.4614938	334.9693019	278.7657587	372.121242	327.8933101	280.9673873	270.1529033	218.0769142	478.1246077	277.918312	354.6717357	578.5970092	414.6559753	196.5084032	698.2187991	309.8977611	289.4201063	347.4504234	309.5017179	350.2035502	182.3218144	357.540344	257.4843194	296.3530613	197.2718695	240.87065	243.0551802	299.434489	292.582904	281.3946252	161.9853237	227.08202	152.8756611	389.4326017	118.3832138	225.0288165	230.9707571	213.9908209	223.3370415	279.6967087	152.6231403	365.5260229	270.3215375	324.9055088	307.9017951	380.4535883	329.6537909	277.3753527	282.0122547	323.5075516	289.0900629	256.7300859	108.4905494	341.9114694	215.5980431	257.7293674	320.228692	319.1557492	302.8468116	203.1983909	250.5866913	308.4764341	397.0830101	183.3347464	348.9883651	192.8937907	283.6172625	273.8943916	368.8174265	283.0411857	368.0740209	303.0103117	113.8683333	179.9051922	486.7626121
Gly	17132.07851	16114.31765	16511.97767	13785.30209	20326.89999	14409.18407	15594.56379	17410.41623	14666.51525	21172.1597	13629.77446	17560.0273	13431.14104	18126.24608	38161.53693	15681.16928	15752.39631	13962.78899	13517.93732	13750.06776	16049.5146	15587.5943	17122.38092	14584.73211	17471.2647	21469.1589	16271.11513	16998.71732	14402.23355	15636.38109	16566.70804	12840.27252	16661.0598	13257.66921	16695.21676	13560.796	16710.73966	15806.13592	15344.48156	15530.46549	17316.83299	18378.42148	17009.87165	16906.74622	15732.71364	18875.71944	16651.54511	17309.46654	16511.6368	14834.96843	16162.06639	17874.7814	16386.51319	16360.4088	20806.80397	17869.90659	14257.85361	15830.59897	148.3107608	163.4104756	165.1409707	178.1402869	311.9142102	176.2943767	147.45533	195.2693515	142.8171348	222.9445472	15934.87856	16939.39959	14206.98154	23943.01283	15043.77823	16292.12521	14003.79854	14610.47583	12987.75651	13203.56178
Sar	16.23093718	17.77568154	17.79645985	25.97284968	20.41583384	21.334842	22.73528202	24.44600956	24.03802433	23.00611913	16.67947161	22.48675365	18.77586934	23.83461628	51.43776922	18.94251409	18.89962893	20.9408921	23.92133583	17.71580375	27.63376795	21.08751379	19.32764606	18.96019728	29.31747871	27.50874809	17.98384707	23.89278873	19.46774559	20.66974163	22.57465791	23.50331017	15.89326644	17.35117509	26.23682702	21.02183845	30.51890128	32.31210219	26.37155092	24.13849489	23.41993437	24.48689232	25.89308416	26.42351881	27.47906948	32.40476343	17.56083795	16.36387046	27.04674128	23.09605745	19.96147051	21.47995991	19.6311845	18.55017117	26.73641405	19.03393769	22.95767156	20.27093568	33.75251939	38.65267266	39.01678836	39.91899014	34.17962699	37.2601981	40.56177573	42.16817196	39.8706653	40.83476333	16.64146344	26.36059304	20.00709077	28.46096611	14.99380951	18.9704718	15.24942009	24.52417676	13.67039146	12.95669717
AABA	27.37815222	8.228885138	9.320841705	8.699724691	12.9093176	21.02159354	14.31566343	12.56912764	7.082040238	22.12190738	9.304529947	26.66695922	25.70111581	17.5649943	28.65962421	16.58772656	16.73922142	37.18406319	28.92405748	19.70408267	25.25824726	10.76243921	46.16656414	18.83219779	14.24018429	11.01191109	23.05356761	21.28712274	15.49619841	15.8266548	22.34799436	11.88082951	12.24055462	14.66520343	7.601154042	7.608742915	16.98925375	10.73255756	10.29537911	20.34928566	6.631029498	12.29505418	14.42459817	8.606770385	19.40965336	21.90960063	14.0759906	12.57588604	9.34988579	16.78090774	37.77428782	7.839027579	18.69954128	20.16481192	34.13865277	11.8277324	13.23180943	15.91172943	15.74364562	15.79016388	7.444196812	14.7035655	9.413913777	10.38501595	14.99921931	14.63815742	11.3108545	10.45610296	12.3570414	17.6810173	13.48785234	18.78875613	11.13427477	38.33968303	22.46337351	15.72125545	7.368157248	12.34861851
Val	210.4539472	210.9170459	145.1753631	308.1038932	190.5011301	231.5620067	156.0089814	239.5015188	211.901377	203.4943965	142.124324	276.8936978	232.8621247	208.3280431	390.9340115	287.8787574	233.4197957	277.306334	189.5578306	244.1641703	159.0896285	242.6577027	202.1420485	183.0245612	213.5014871	202.5162294	217.1574938	200.8336691	154.2551947	137.0086423	251.2774699	106.14302	192.4536616	123.486893	173.1140457	122.7667236	200.2863806	78.24897893	150.6130786	235.3014211	133.8683771	204.3177008	145.2182268	114.7977874	190.4142502	158.9375603	161.1586401	162.1153944	106.1740264	165.4829211	252.2217136	124.934786	169.9378341	207.3634402	179.1571257	93.14428646	160.4900214	157.3357418	185.9207537	196.6570849	167.7322035	227.797149	115.2685385	145.656523	149.4473193	206.8121873	178.6494854	179.5762769	175.4219729	147.749852	133.2448297	230.5620704	138.8610142	239.5331966	260.1327702	110.5950676	76.55826958	171.9116874
Leu	153.6414081	122.963016	81.89090195	151.9193549	93.37688153	144.4453954	81.7997345	131.2728602	132.2999575	91.66115007	81.66829569	135.1317456	150.1653713	121.5228288	231.9662802	159.3770416	124.9346283	176.6882289	94.29348208	141.3147421	75.77310547	140.7205146	116.7969318	112.3419775	147.161358	111.2933986	119.4918225	130.4493778	85.83342211	82.80336842	153.9826628	70.99919002	89.6719178	73.66534335	105.2455629	68.77331389	140.2657041	47.57620459	107.9011333	105.6469348	73.98177217	107.7158994	90.2686686	64.5918604	103.9298856	87.58985453	68.45688965	94.73289092	57.87974248	84.72795921	139.9064265	65.46882486	94.49599602	115.551059	96.12453487	66.77717341	83.84647722	85.74128484	97.58455576	106.6883862	101.4431805	137.4536346	68.33478495	86.00199118	94.10620821	123.2372581	127.0952854	114.3948532	103.8967056	97.14068382	72.68828642	149.4023647	87.00220774	150.5241209	163.6181619	71.86204575	44.31341349	104.3794201
Ile	112.3525308	67.7302307	37.31897504	93.05892097	49.53536442	88.84852414	57.56652154	71.0584137	74.35197253	42.59611291	43.59873302	73.90876843	89.59123285	79.62178539	146.7163939	102.4850938	74.47862967	109.1079571	65.44135488	77.83136353	55.01922335	76.78910322	73.01714216	69.0109472	87.82082161	58.90277355	68.75888834	72.01795753	45.09067778	52.6678793	79.08119401	61.95750809	46.74750823	64.08836418	70.04386884	38.11120583	89.78043158	30.72326185	70.03781001	38.65718634	40.05611708	68.32307938	55.40985944	33.05329719	66.16758972	56.28895347	49.40834181	52.38317019	35.6089631	48.14288003	87.45324654	49.84108164	53.63957454	59.95407911	63.12373969	59.07354792	45.18709641	41.76667117	65.16187518	78.08591149	58.56960456	85.57488688	42.89788136	61.18822496	63.20014031	91.22621814	87.51619187	84.34248989	55.82954613	52.89638083	49.53247915	99.76113727	50.818585	85.76730989	101.0260896	36.29819802	31.64900362	52.65635538
Pro	101.0305189	109.444351	64.79528074	159.3976521	124.6844815	125.1702678	112.57083	102.6217784	103.7784078	70.73942949	71.33016487	100.5753189	111.3715003	118.1957734	305.6413878	143.421778	68.03872517	159.3379352	113.7540778	115.2404659	176.1266268	130.5438478	119.7718695	75.88659336	196.4027057	84.75941888	102.634944	78.39773475	108.3096175	95.95497973	81.14595587	103.7038496	102.9080837	86.9975468	81.81491683	80.50518969	89.78715851	106.7192101	70.05541594	85.50447913	74.03497127	96.27715858	97.65706688	76.69321906	112.995288	87.98690591	124.4894176	129.8278546	172.0945042	176.4612726	106.8796607	156.4878448	162.6190174	142.3434225	96.28157607	72.60463088	95.58361169	133.4715818	100.0839796	137.0121562	101.691141	141.3278905	72.51415118	237.389948	105.329039	195.2202638	92.64216788	144.0242735	134.1813156	98.88391087	79.43413441	124.9230825	57.37744001	140.7124668	93.33762249	105.4243743	116.9527602	134.4814686
Met	11.48147407	11.21925942	5.626908852	18.61407109	2.521133548	9.533256519	6.607999702	15.44789885	9.595342099	10.16390149	5.225786747	18.71415545	10.86190008	16.21345353	28.73120133	10.71394817	8.013108594	29.7071502	9.897832061	9.991998502	23.95871559	10.45868064	15.42895628	7.270510256	23.33454067	15.89248755	12.68424703	6.220706641	6.710021937	2.825632556	8.148126177	12.90288869	19.00497006	10.38077118	14.31128702	9.339673205	12.83361056	8.48028876	10.81591077	9.756283695	7.086985818	6.720826441	14.73099793	6.29290214	20.13805879	10.21626803	7.621525431	7.701194814	11.24619359	11.33218638	13.43455174	12.62721972	12.54167335	12.81368929	8.383907029	13.83152897	8.262740853	17.3387347	8.15200436	10.57049719	9.423352954	8.861503751	6.998755135	10.77299538	8.477329371	11.15053639	10.95791038	19.13400338	6.899068931	15.11559262	5.444094144	5.517755737	13.10404725	19.70062865	13.11441281	11.16167278	7.588509614	11.23451444
Ser	71.13335765	78.98829371	56.52208323	62.59917776	105.1244192	72.73199981	70.3299635	51.96748649	110.0340791	72.2414265	62.77151516	51.09458354	68.6554518	93.63766723	171.8756091	88.48119009	59.0323759	125.295288	79.67238937	102.3985396	78.40540439	109.7830016	65.39548602	82.25306074	81.12554575	60.30841328	89.67485536	90.44120445	55.96038342	76.09083782	78.33067048	57.92911748	81.3673877	69.07864767	46.19834671	62.30137133	269.8080028	45.54299886	58.11229805	165.0075495	78.72515445	88.63012223	100.6085081	60.44681858	66.6237169	81.71628241	99.72579371	118.9820163	56.97638009	88.45132213	82.91512666	74.73015359	101.2498304	139.8971128	126.7302343	62.78196401	96.92736595	52.09527698	93.36782206	100.3699742	87.76743425	91.47850297	117.4578226	81.93263297	99.37585538	141.1585577	81.81195531	145.2138726	98.18454323	94.16087224	65.48999027	107.184282	94.24073946	123.9853017	92.25874948	62.20864212	82.76739997	124.0123541
Thr	65.78986837	84.24800234	48.2666879	80.16776629	56.09403473	48.30318377	54.59578165	59.93556222	59.79832606	67.20889936	44.43630079	61.34189087	56.10190115	69.3194879	168.4233787	73.35401861	45.06332627	142.5102335	44.81862371	73.62590188	81.02383176	69.68904282	58.10702405	39.60675081	106.8848047	57.27745722	67.04624305	46.50597793	46.21789961	47.76969729	55.95181431	41.28576164	80.37578096	62.35190705	58.78638102	47.62103783	92.50087766	30.79910837	49.27330932	54.74931823	59.16522488	54.32811416	70.9768562	37.18832016	69.52859124	50.09001627	68.40920812	75.84386431	97.00316962	66.20102963	65.92309856	85.85295783	73.52582253	76.01896114	63.79092248	46.15652002	54.22778095	92.19705726	53.06359887	63.41243739	60.50098212	68.93378303	60.56657645	81.85960459	56.42724294	150.6361675	44.95943462	134.3776652	69.00392964	68.48654887	66.62128185	121.3537631	92.85454442	168.3876747	80.8136868	46.44815531	96.57824918	104.3021412
Phe	49.12711937	40.57489504	34.66223238	55.42388128	42.43436875	68.60296323	45.27056281	52.62447549	66.26066912	51.60101783	37.80015666	65.28855615	39.547251	48.23123962	109.0185592	47.18826042	55.46384767	69.70543289	37.52325959	44.91610006	61.52869929	56.10966301	68.97547368	44.6111275	65.38831387	58.85421631	58.47565407	47.4332632	45.28674653	36.60232232	64.67285166	51.71724459	59.87011454	40.82981484	57.12069071	41.3432863	66.48635334	39.58702486	56.0556234	48.63581856	44.29727226	41.01067527	60.97979803	54.22758678	54.74471851	46.21441142	54.22159153	38.21987514	61.81257431	43.7615389	57.81113779	42.04931668	49.32414607	51.61042629	46.30573505	36.74925845	45.49532371	86.24428624	47.90733858	43.95990512	57.424069	47.96576098	36.10802277	44.40505493	45.24204122	55.84081756	55.83700678	66.72792638	36.19012766	61.99837368	54.62568386	58.91921515	48.86794523	60.77409733	50.50399814	40.00810243	42.27486637	49.60204146
Asp	7.475828018	2.924420514	3.182424477	10.83071903	13.00207534	4.334571194	6.155514955	4.379795906	11.2138586	9.35637232	4.711905245	4.309374494	7.974241361	8.110140512	2.693581475	14.78724876	1.378403026	15.02124219	4.207186832	5.369047508	3.355802417	25.71893469	7.889079054	7.291412167	0.691116494	2.044422497	4.842463694	29.20932122	4.847216841	3.847698149	11.32130186	6.183217684	5.582060411	2.077016425	4.812061909	8.81549399	80.65822383	1.175606095	5.632065861	35.68696972	2.096444125	5.237091956	10.94539448	8.096529091	4.994592316	21.55034858	10.71277759	10.55562196	5.910111282	11.11883708	13.07700216	8.922573788	5.682272574	16.67313714	15.17772933	6.432457545	5.144282017	7.707442337	17.26471473	17.70269179	14.39668419	17.17389928	12.24131468	13.13859065	16.72711844	16.04232127	14.30872924	21.77235529	5.842303489	9.163965552	7.0950993	17.55930669	22.62037861	11.22245513	16.41708696	5.864550791	12.14682139	53.87394534
Cys	24.05993346	30.43525202	49.24003944	35.5624909	30.50555767	39.90826285	44.24295394	21.28561132	38.19621972	29.76892093	41.11614023	24.98920565	39.92758189	26.46767787	80.05556568	41.96340518	37.13283523	27.79924191	32.61033841	40.00078316	18.08516097	24.8362022	34.38960245	34.74866745	42.21499508	37.58138165	39.66562765	37.92811109	30.7432294	40.16753709	33.32474501	24.58005506	27.75288166	30.52285131	28.01470601	43.27526401	49.54356515	44.59507113	29.94362611	16.24854772	32.67605696	44.98339087	48.72597773	27.55670708	35.04867271	34.61241182	32.44974057	31.05276846	32.80432866	55.56284085	28.58568524	31.09830201	34.80648354	52.40497152	34.32402147	34.42199904	67.61059543	40.75340755	49.33385883	32.80105754	51.30816535	42.58219676	40.67626856	37.31268676	34.695989	32.48653076	36.10289252	38.96655811	45.31365515	57.74229702	29.35246462	35.69581279	25.72787228	45.05404057	36.31508258	19.53263566	27.94242328	37.17009437
Glu	44.8943921	93.26294058	37.3316643	54.7903402	89.02179341	46.01217572	32.66521084	51.79805217	37.45778612	37.02505451	38.76324819	28.37476027	48.95784657	35.17262581	78.1149935	73.46282316	25.82838555	55.04107663	26.25856444	31.41813602	21.18729755	129.0643466	47.02520394	46.52069479	38.20730074	46.41884183	41.49875764	52.62108123	40.09942824	22.9779671	69.38394588	45.11100765	36.74149129	62.46559189	37.99584703	33.07900968	75.8953811	30.42098741	38.3698269	37.63858881	40.02988308	44.14010557	52.59202381	33.78402241	62.8099505	36.34809875	76.56975729	50.96028795	29.46249124	58.49546649	62.48790589	26.52259028	48.0680629	41.67086721	58.87112376	38.13368151	63.21485605	35.20647684	77.85067175	88.43385281	86.19526164	92.6050485	60.75622438	72.09300613	80.75658835	95.9737776	76.86030266	81.87501161	39.11758904	60.23824167	39.95259441	200.6134062	52.39103708	69.98135066	103.8713747	26.82727812	57.47679712	160.5886735
Orn	25.10974476	55.2569145	12.42232386	71.49634398	27.35006154	23.16294789	17.29354763	24.99945942	14.7548751	16.52652394	15.17957636	24.27927711	25.63788509	25.3013809	59.124909	41.6485193	28.18300857	59.94397325	12.33482215	24.03338946	19.58042106	46.60921058	11.70102435	21.31227755	34.50737917	25.16376046	36.74625744	22.27487235	18.76064588	20.95413535	32.42957048	17.61598509	32.98387984	23.2177738	33.14772961	34.51095007	32.66289371	12.71483499	29.63295053	28.63714943	25.4451815	38.32890465	37.55207409	19.65297192	38.72324941	16.2801467	40.33326339	41.96209849	18.41565388	31.17734095	28.65719911	27.29180989	31.23711241	39.39498849	33.24116984	17.28540687	30.00568424	26.12172776	56.34298074	59.95982239	69.87918131	65.60646933	71.84515911	86.6354696	65.81538312	112.6022629	67.06516478	124.7419896	33.20262538	26.0214873	38.67929439	42.85841795	41.10687377	85.87360315	56.42126722	21.49832355	27.13214721	57.01416296
Lys	98.76470329	136.9980094	LoQ	LoQ	67.02430988	67.53774673	26.45622655	57.0563473	15.09491932	38.87656565	29.99275381	63.62727476	65.62882825	72.97961191	145.6931748	75.0839546	53.58276578	118.7928801	36.04689007	59.99046164	55.22573366	94.53585264	78.29294171	41.94061037	90.90759297	53.84514398	89.76242104	39.8065053	47.82727406	43.48773896	54.37477288	47.57096083	110.3571463	42.9623641	43.41933522	68.89174621	38.81130386	38.3905537	67.81160833	39.80562915	49.27105245	75.85211082	93.95698166	26.28423833	95.18973147	33.29432465	69.16114797	63.96318513	30.50488918	48.86112588	63.75518308	47.62785515	31.12694834	81.78129237	62.27228323	47.14272204	38.93493141	70.76753753	58.76216763	96.56770763	92.72352049	92.45522071	72.12992973	110.9212813	116.7009223	195.2222475	107.3660399	111.9102376	74.98290664	82.35231174	58.63514159	97.23053681	107.8558544	153.4118597	152.4491477	57.72413171	51.1429418	141.360883
Gln	752.6132584	1315.702767	809.3456381	1088.274704	904.2205407	1257.174896	1480.408867	1171.093682	701.8012796	1185.054265	1127.879897	1033.287588	1004.383994	1023.241041	2827.080407	839.4208381	966.635062	1179.300508	821.7750428	1264.833077	1144.478981	524.9587856	1094.575199	999.3187474	1514.032371	1125.703077	1338.680569	987.7588297	915.7245319	1140.330798	1158.376715	1175.078818	1221.350648	894.7178906	1103.097253	1377.930542	839.0164949	959.7828003	994.4074996	743.0347315	956.108819	1334.188072	1364.835416	744.0251692	1312.650775	1178.442396	1255.457052	1309.61988	1379.811916	1175.676987	841.0410882	1183.173674	980.9834345	1321.438009	1128.235737	1149.280525	1315.580073	1274.359211	1544.269916	1188.757548	2658.985397	1663.836137	1444.743885	1320.27864	1133.815742	1590.216301	1289.777509	2426.731328	1430.180454	2179.34772	802.8476214	1156.768113	794.8743695	1396.03039	977.0361571	1409.983049	1429.576872	1138.352672
His	10.76914713	36.02915771	LoQ	LoQ	7.501233109	8.535377369	5.616193526	10.3666791	5.923571055	7.775192931	4.133388221	23.79896568	16.52928053	13.15372599	27.40259045	13.65228368	13.02405823	27.65649452	11.32226515	12.56922248	10.93460422	14.57924429	18.51406566	9.436465005	20.79096848	15.11864891	15.6474089	7.074136433	7.546722248	9.982430769	10.21226496	5.641336946	18.82286995	3.666459718	12.72171429	10.87732767	11.79434099	9.239605723	10.60034471	18.75735163	11.67376463	9.934219858	14.47132652	3.54568709	21.48671014	6.657783519	7.738596072	10.53122849	7.613331336	7.431366039	7.898879087	6.825055387	7.734736488	19.24281568	12.05455238	8.342739693	13.04783157	12.83910005	24.08392755	32.41413482	40.40717617	39.08467396	28.20851275	28.6212613	36.54869448	54.05253791	29.34296526	47.1396681	13.0735629	20.76058708	9.174076236	11.50520767	25.17459548	33.54610469	15.26450891	10.70503881	20.56922971	7.346264036
Tyr	58.3395793	70.13878721	35.50520516	85.30256758	48.16108687	91.57476119	64.43941711	63.10989705	89.23190618	68.41659505	63.29421921	63.02132887	41.88206889	72.14992629	159.2804445	76.20294893	74.40346741	88.14285267	37.76990804	58.25038797	73.93771478	55.33313713	59.85974644	51.94031828	102.3303788	67.50233979	69.36681353	57.37518637	52.17809005	60.86842415	72.34037951	54.27301968	58.5447075	62.33650091	61.18102189	67.60392647	77.17256286	50.46236099	97.93655609	52.78955007	63.79154248	71.60557362	62.36933375	55.02048377	79.08074416	81.23180108	70.61858658	50.57023023	74.10426204	73.99434173	72.65068691	70.60123848	76.83496994	56.54427439	58.7461768	38.07895459	58.2992652	61.59300181	67.54417044	66.80141835	95.53413555	76.9504933	51.51130593	64.81499909	90.0712764	99.40864996	74.53230102	95.67883402	59.60577112	73.80874838	66.166247	51.69654248	39.60063884	120.2040706	82.43809498	48.68041317	53.01861119	72.15134125
Trp	12.56394413	11.87315363	10.49080161	16.87558766	12.01348909	23.30714046	31.39174615	19.52227854	18.94776676	14.26757116	9.34611645	15.81915778	10.85018517	21.27559358	60.09440461	12.40623927	19.11410705	24.06730573	19.87360027	16.34440679	8.53468896	10.83149678	15.34723659	8.662421535	38.44998817	23.33938269	24.75499046	13.64754287	19.21685139	12.58338596	19.26860725	7.579603759	10.14074261	12.40485449	16.73259928	6.283642892	16.14847878	7.309961726	12.98813344	8.098550159	12.2826826	16.17475814	9.748781411	3.797053096	15.03004194	6.794224859	6.849880596	5.659535945	9.957536776	14.54246484	13.75142	13.41488414	13.17209921	14.3913028	9.704814766	3.358378619	14.30988854	7.159681946	82.60897458	89.12760308	107.406217	190.912487	72.85829557	133.6641967	139.1797463	108.2306622	84.11685193	107.8996596	10.98865558	15.19496516	8.81346147	7.089894301	5.963394876	17.36932041	9.026442566	5.602568717	7.311215617	8.041068671
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Pubchem CID
Ala	5950
Gly	750
Sar	1088
AABA	6657
Val	6287
Leu	6106
Ile	6306
Pro	614
Met	6137
Ser	5951
Thr	6288
Phe	6140
Asp	5960
Cys	5862
Glu	611
Orn	6262
Lys	5962
Gln	5961
His	6274
Tyr	6057
Trp	6305
METABOLITES_END
#END