#METABOLOMICS WORKBENCH SIMR_Core_Facility_20251010_090354 DATATRACK_ID:6549 STUDY_ID:ST004282 ANALYSIS_ID:AN007122 PROJECT_ID:PR002706
VERSION             	1
CREATED_ON             	October 13, 2025, 4:42 pm
#PROJECT
PR:PROJECT_TITLE                 	Multiomics analysis of Peptide-Functionalized Zin Oxide Nanoparticles for the
PR:PROJECT_TITLE                 	selective Targeting of Breast Cancer Expressing Placenta-Specific Protein 1
PR:PROJECT_TYPE                  	LC-MS/MS
PR:PROJECT_SUMMARY               	Metabolomics analysis is a powerful tool in biomedical research that allows to
PR:PROJECT_SUMMARY               	analyze in detail the small molecules metabolites present in biological systems.
PR:PROJECT_SUMMARY               	These metabolites provide crucial information about the metabolic pathways and
PR:PROJECT_SUMMARY               	processes found inside tissues, cells, and living things. In the context of
PR:PROJECT_SUMMARY               	nanoparticle studies, when zinc oxide nanoparticles with peptide (ZnOPs) were
PR:PROJECT_SUMMARY               	used, metabolicomics caused the changes in metabolism caused by nanoparticles.
PR:PROJECT_SUMMARY               	When zinc oxide nanoparticles (ZnO) were used to treat breast cancer,
PR:PROJECT_SUMMARY               	metabolomics studies revealed a distinct metabolic pattern when compared to
PR:PROJECT_SUMMARY               	untreated samples. These alterations might be due to abnormalities in signaling
PR:PROJECT_SUMMARY               	pathways, stress responses, and cellular metabolism brought on by exposure to
PR:PROJECT_SUMMARY               	nanoparticles. The potential of the metabolomics data to distinguish between
PR:PROJECT_SUMMARY               	several groups suggests that ZnO nanoparticles significantly affect the
PR:PROJECT_SUMMARY               	metabolomics of treated cells. L-norleucine is a prospective candidate for
PR:PROJECT_SUMMARY               	cancer therapy because of its ability to disrupt cancer cell metabolism, growth
PR:PROJECT_SUMMARY               	signaling pathways, and angiogenesis . Continued research into L-norleucine's
PR:PROJECT_SUMMARY               	anticancer characteristics could lead to the development of new therapeutic
PR:PROJECT_SUMMARY               	options for various cancers.6-Diazo-5-oxo-l-norleucine is a glutamine antagonist
PR:PROJECT_SUMMARY               	with anticancer activity proven in numerous preclinical trials. L-norleucine
PR:PROJECT_SUMMARY               	metabolite is present abundantly when treated with ZnOPs. Higher level of
PR:PROJECT_SUMMARY               	L-phenyl alanine was found when treated with ZnOPs compared to control. Previous
PR:PROJECT_SUMMARY               	research has demonstrated that l-phenylalanine acts as a transporter for
PR:PROJECT_SUMMARY               	anticancer medicines, delivering medication molecules straight into the tumor
PR:PROJECT_SUMMARY               	site . This can not only prevent cancer cell multiplication, but also lessen
PR:PROJECT_SUMMARY               	drug side effects. Oxaloacetic acid (OAA) is an important step in the citric
PR:PROJECT_SUMMARY               	acid cycle (also known as the Krebs cycle or tricarboxylic acid cycle), a
PR:PROJECT_SUMMARY               	critical route in cellular metabolism. While OAA has not been thoroughly
PR:PROJECT_SUMMARY               	explored in the context of cancer, changes in the citric acid cycle and other
PR:PROJECT_SUMMARY               	metabolic pathways have been linked to cancer biology.Oxaloacetate has the
PR:PROJECT_SUMMARY               	potential to directly affect the Warburg effect in cancer cells. Oxaloacetate
PR:PROJECT_SUMMARY               	(OAA) competitively inhibits human lactate dehydrogenase A (LDHA), preventing it
PR:PROJECT_SUMMARY               	from working in cancer cells. OAA promotes a favorable (alkaline) cellular
PR:PROJECT_SUMMARY               	environment that enables the success of other treatments. Quinaldic acid is
PR:PROJECT_SUMMARY               	thought to be a byproduct of kynurenic acid, a tryptophan metabolite that has
PR:PROJECT_SUMMARY               	antiproliferative capabilities against cancer. Quinaldic acid altered the
PR:PROJECT_SUMMARY               	phosphorylation levels of ERK 1/2, p38, cAMP response element-binding protein
PR:PROJECT_SUMMARY               	(CREB), and Akt (protein kinase B) kinases .Quinaldic acid was shown abundantly
PR:PROJECT_SUMMARY               	when treated with ZNOPs.
PR:INSTITUTE                     	Sharjah Institute for Medical Research
PR:LAST_NAME                     	Facility
PR:FIRST_NAME                    	Core
PR:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah,
PR:ADDRESS                       	UAE, Sharjah, 000, United Arab Emirates
PR:EMAIL                         	tims-tof@sharjah.ac.ae
PR:PHONE                         	+971 6 5057656
#STUDY
ST:STUDY_TITLE                   	Multiomics analysis of Peptide-Functionalized Zin Oxide Nanoparticles for the
ST:STUDY_TITLE                   	selective Targeting of Breast Cancer Expressing Placenta-Specific Protein 1
ST:STUDY_TYPE                    	LC/MS/MS
ST:STUDY_SUMMARY                 	Metabolomics analysis is a powerful tool in biomedical research that allows to
ST:STUDY_SUMMARY                 	analyze in detail the small molecules metabolites present in biological systems.
ST:STUDY_SUMMARY                 	These metabolites provide crucial information about the metabolic pathways and
ST:STUDY_SUMMARY                 	processes found inside tissues, cells, and living things. In the context of
ST:STUDY_SUMMARY                 	nanoparticle studies, when zinc oxide nanoparticles with peptide (ZnOPs) were
ST:STUDY_SUMMARY                 	used, metabolicomics caused the changes in metabolism caused by nanoparticles.
ST:STUDY_SUMMARY                 	When zinc oxide nanoparticles (ZnO) were used to treat breast cancer,
ST:STUDY_SUMMARY                 	metabolomics studies revealed a distinct metabolic pattern when compared to
ST:STUDY_SUMMARY                 	untreated samples. These alterations might be due to abnormalities in signaling
ST:STUDY_SUMMARY                 	pathways, stress responses, and cellular metabolism brought on by exposure to
ST:STUDY_SUMMARY                 	nanoparticles. The potential of the metabolomics data to distinguish between
ST:STUDY_SUMMARY                 	several groups suggests that ZnO nanoparticles significantly affect the
ST:STUDY_SUMMARY                 	metabolomics of treated cells. L-norleucine is a prospective candidate for
ST:STUDY_SUMMARY                 	cancer therapy because of its ability to disrupt cancer cell metabolism, growth
ST:STUDY_SUMMARY                 	signaling pathways, and angiogenesis . Continued research into L-norleucine's
ST:STUDY_SUMMARY                 	anticancer characteristics could lead to the development of new therapeutic
ST:STUDY_SUMMARY                 	options for various cancers.6-Diazo-5-oxo-l-norleucine is a glutamine antagonist
ST:STUDY_SUMMARY                 	with anticancer activity proven in numerous preclinical trials. L-norleucine
ST:STUDY_SUMMARY                 	metabolite is present abundantly when treated with ZnOPs. Higher level of
ST:STUDY_SUMMARY                 	L-phenyl alanine was found when treated with ZnOPs compared to control. Previous
ST:STUDY_SUMMARY                 	research has demonstrated that l-phenylalanine acts as a transporter for
ST:STUDY_SUMMARY                 	anticancer medicines, delivering medication molecules straight into the tumor
ST:STUDY_SUMMARY                 	site . This can not only prevent cancer cell multiplication, but also lessen
ST:STUDY_SUMMARY                 	drug side effects. Oxaloacetic acid (OAA) is an important step in the citric
ST:STUDY_SUMMARY                 	acid cycle (also known as the Krebs cycle or tricarboxylic acid cycle), a
ST:STUDY_SUMMARY                 	critical route in cellular metabolism. While OAA has not been thoroughly
ST:STUDY_SUMMARY                 	explored in the context of cancer, changes in the citric acid cycle and other
ST:STUDY_SUMMARY                 	metabolic pathways have been linked to cancer biology.Oxaloacetate has the
ST:STUDY_SUMMARY                 	potential to directly affect the Warburg effect in cancer cells. Oxaloacetate
ST:STUDY_SUMMARY                 	(OAA) competitively inhibits human lactate dehydrogenase A (LDHA), preventing it
ST:STUDY_SUMMARY                 	from working in cancer cells. OAA promotes a favorable (alkaline) cellular
ST:STUDY_SUMMARY                 	environment that enables the success of other treatments. Quinaldic acid is
ST:STUDY_SUMMARY                 	thought to be a byproduct of kynurenic acid, a tryptophan metabolite that has
ST:STUDY_SUMMARY                 	antiproliferative capabilities against cancer. Quinaldic acid altered the
ST:STUDY_SUMMARY                 	phosphorylation levels of ERK 1/2, p38, cAMP response element-binding protein
ST:STUDY_SUMMARY                 	(CREB), and Akt (protein kinase B) kinases .Quinaldic acid was shown abundantly
ST:STUDY_SUMMARY                 	when treated with ZNOPs.
ST:INSTITUTE                     	University of Sharjah
ST:LAST_NAME                     	Facility
ST:FIRST_NAME                    	Core
ST:ADDRESS                       	Sharjah
ST:EMAIL                         	tims-tof@sharjah.ac.ae
ST:PHONE                         	0562075273
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
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           	-	C1-01-11109	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C1-01-11109.d
SUBJECT_SAMPLE_FACTORS           	-	C1-02-11110	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C1-02-11110.d
SUBJECT_SAMPLE_FACTORS           	-	C2-01-11111	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C2-01-11111.d
SUBJECT_SAMPLE_FACTORS           	-	C2-02-11112	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C2-02-11112.d
SUBJECT_SAMPLE_FACTORS           	-	C3-01-11113	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C3-01-11113.d
SUBJECT_SAMPLE_FACTORS           	-	C3-02-11114	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C3-02-11114.d
SUBJECT_SAMPLE_FACTORS           	-	C4-01-11115	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C4-01-11115.d
SUBJECT_SAMPLE_FACTORS           	-	C4-02-11116	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=C4-02-11116.d
SUBJECT_SAMPLE_FACTORS           	-	P1-01-11118	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P1-01-11118.d
SUBJECT_SAMPLE_FACTORS           	-	P1-02-11119	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P1-02-11119.d
SUBJECT_SAMPLE_FACTORS           	-	P2-01-11120	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P2-01-11120.d
SUBJECT_SAMPLE_FACTORS           	-	P2-02-11121	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P2-02-11121.d
SUBJECT_SAMPLE_FACTORS           	-	P3-01-11122	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P3-01-11122.d
SUBJECT_SAMPLE_FACTORS           	-	P3-02-11123	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P3-02-11123.d
SUBJECT_SAMPLE_FACTORS           	-	P4-01-11124	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P4-01-11124.d
SUBJECT_SAMPLE_FACTORS           	-	P4-02-11125	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=P4-02-11125.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO1-01-11127	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO1-01-11127.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO1-02-11128	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO1-02-11128.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO2-01-11129	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO2-01-11129.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO2-02-11130	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO2-02-11130.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO3-01-11131	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO3-01-11131.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO3-02-11132	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO3-02-11132.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO4-01-11133	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO4-01-11133.d
SUBJECT_SAMPLE_FACTORS           	-	ZNO4-02-11134	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNO4-02-11134.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP1-01-11136	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP1-01-11136.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP1-02-11137	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP1-02-11137.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP2-01-11138	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP2-01-11138.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP2-02-11139	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP2-02-11139.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP3-01-11140	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP3-01-11140.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP3-02-11141	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP3-02-11141.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP4-01-11142	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP4-01-11142.d
SUBJECT_SAMPLE_FACTORS           	-	ZNOP4-02-11143	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	RAW_FILE_NAME(Raw file name)=ZNOP4-02-11143.d
#COLLECTION
CO:COLLECTION_SUMMARY            	The human metastatic breast cancer cell line (MDA-MB 231) was acquired from ATCC
CO:COLLECTION_SUMMARY            	(Manassas, VA, USA). The MDA-MB 231 cells were cultivated in RPMI media
CO:COLLECTION_SUMMARY            	supplemented with 10% fetal bovine serum, 100 units/mL of penicillin, and 100
CO:COLLECTION_SUMMARY            	μg/mL of streptomycin. Cell lines were cultured in a controlled environment
CO:COLLECTION_SUMMARY            	with specific humidity and 5% CO2 at a temperature of 37 °C for further
CO:COLLECTION_SUMMARY            	investigations.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Zinc oxide-p nanoparticles (ZnOPs) were synthesized by dispersing 2 mig of zinc
TR:TREATMENT_SUMMARY             	oxide nanoparticles (ZnO) in 4 mL of water using sonication for 10 minutes. A
TR:TREATMENT_SUMMARY             	peptide solution was created by dissolving 9 mg of GILGFVFTL peptide in a
TR:TREATMENT_SUMMARY             	mixture of ACN and water (91:9) until the final concentration reached 562
TR:TREATMENT_SUMMARY             	µg/mL. The peptide solution was thereafter introduced gradually to the
TR:TREATMENT_SUMMARY             	suspension of ZnO while being agitated at a speed of 600 rpm for of 2 hours at
TR:TREATMENT_SUMMARY             	ambient temperature. The ZnOPs were rinsed with distilled water and then
TR:TREATMENT_SUMMARY             	subjected to ultracentrifugation at 16,000 rpm for 24 minutes at a temperature
TR:TREATMENT_SUMMARY             	of 4 °C. The washing phase was performed twice in order to eliminate any
TR:TREATMENT_SUMMARY             	peptides that was not bonded. An equal number of MDA-MB 231 cells (5 × 103
TR:TREATMENT_SUMMARY             	) were seeded and treated with ZnO or ZnOPs at concentrations of 73.73 µg/mL
TR:TREATMENT_SUMMARY             	and 47.72 µg/mL, respectively, for 6 hours. After treatment, the cells were
TR:TREATMENT_SUMMARY             	collected from the culture dishes using cell scrapers. The detached cell pellets
TR:TREATMENT_SUMMARY             	were then collected by centrifugation at 15000 rpm for 10 min at 4oC to remove
TR:TREATMENT_SUMMARY             	excess PBS.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The cells were treated with 1 mL of the extraction solvent (methanol + 0.1% FA),
SP:SAMPLEPREP_SUMMARY            	which inhibited metabolic activity. To ensure that metabolites were extracted
SP:SAMPLEPREP_SUMMARY            	quantitatively, the cells were vortexed for two minutes before being placed on
SP:SAMPLEPREP_SUMMARY            	ice for one hour. Subsequently, intermittent ultrasonication was applied to the
SP:SAMPLEPREP_SUMMARY            	insoluble cell matrices using the COPLEY sonicator (Qsonica Sonicator, USA) with
SP:SAMPLEPREP_SUMMARY            	a 30% amplifier and for 30 seconds while a cold bath was utilized. The cell
SP:SAMPLEPREP_SUMMARY            	debris was subjected to centrifugation at 15,000 rpm for 10 minutes at -4°C.
SP:SAMPLEPREP_SUMMARY            	The supernatants were collected and evaporated using a speed vac (Genevac EZ-2
SP:SAMPLEPREP_SUMMARY            	plus, Ipswich, UK). The extract samples were resuspended with 200uL of 0.1%
SP:SAMPLEPREP_SUMMARY            	formic acid in deionized water-LC-MS CHROMASOLV from Honeywell (Wunstorfer
SP:SAMPLEPREP_SUMMARY            	Strasse, Seelze, Germany) and vortexed for 2 min to be mixed totally. Finally,
SP:SAMPLEPREP_SUMMARY            	the samples were filtered using a hydrophilic nylon syringe filter of 0.45 µm
SP:SAMPLEPREP_SUMMARY            	pore size and returned to the glass insert within LC glass vials. The quality
SP:SAMPLEPREP_SUMMARY            	control (QC) sample was prepared by pooling the same volume (10 μL) of each
SP:SAMPLEPREP_SUMMARY            	sample, and all samples were placed in the autosampler at a temperature set at
SP:SAMPLEPREP_SUMMARY            	4℃ and analyzed with UHPLC-QTOF-MS.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The Elute UHPLC and Q-TOF Mass Spectrometer (Bruker, Bremen, Germany) were
CH:CHROMATOGRAPHY_SUMMARY        	utilized for metabolite detection. The Elute HPG 1300 pumps, Elute Au-tosampler
CH:CHROMATOGRAPHY_SUMMARY        	(Bruker, Bremen, Germany), and Hamilton® Intensity Solo 2 C18 column (100 mm x
CH:CHROMATOGRAPHY_SUMMARY        	2.1 mm, 1.8 μm) were employed using reversed-phase chromatography. Solvents
CH:CHROMATOGRAPHY_SUMMARY        	used for separation were 0.1 % FA in LC grade water (solvent A) and 0.1 % FA in
CH:CHROMATOGRAPHY_SUMMARY        	ACN (solvent B). The column was kept at 35°C, and each sample was injected
CH:CHROMATOGRAPHY_SUMMARY        	twice with an injection volume of 10 µL. Sample elution was performed in 30 min
CH:CHROMATOGRAPHY_SUMMARY        	gradient starting with 1% ACN for 2 min and then ramped to 99% ACN within 15
CH:CHROMATOGRAPHY_SUMMARY        	min. After that, 99% ACN was kept for 3 min, and then the re-equilibration to 1%
CH:CHROMATOGRAPHY_SUMMARY        	ACN was done for 10 min. The flow rate was 0.25 mL/min for 20 min and then 0.35
CH:CHROMATOGRAPHY_SUMMARY        	mL/min for 8.3 min and then the flow rate set at 0.25 mL/min for 1.7 min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8um)
CH:SOLVENT_A                     	100% water; 0.1 % Formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1 % Formic acid
CH:FLOW_GRADIENT                 	Sample elution was performed in 30 min gradient starting with 1% B for 2 min and
CH:FLOW_GRADIENT                 	then ramped to 99% B within 15 min. After that, 99% B was kept for 3 min, and
CH:FLOW_GRADIENT                 	then the re-equilibration to 1% B was done for 10 min.
CH:FLOW_RATE                     	The flow rate was 0.25 mL/min for 20 min and then 0.35 mL/min for 8.3 min and
CH:FLOW_RATE                     	then the flow rate set at 0.25 mL/min for 1.7 min.
CH:COLUMN_TEMPERATURE            	35°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Bruker timsTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	A timsTOF (Bruker, Bremen, Germany) with an Apollo II electrospray ionization
MS:MS_COMMENTS                   	(ESI) source was utilized for the MS analysis with the following parameters: the
MS:MS_COMMENTS                   	nebulizer pressure was 2.2 bar, the drying gas flow rate was 10 L/min, the
MS:MS_COMMENTS                   	drying temperature was 220°C, and the capillary voltage was 4500 V. In the
MS:MS_COMMENTS                   	first 0.3 min of each LC-MS/MS run, the external calibrant, sodium formate, was
MS:MS_COMMENTS                   	injected. The acquisition was in two sections: auto MS scan for the calibrant
MS:MS_COMMENTS                   	sodium formate in 0-0.3 min, and auto MS/MS for fragmentation, in 0.3 to 30 min.
MS:MS_COMMENTS                   	Positive mode at 12 Hz was performed in both acquisition sections. The scan
MS:MS_COMMENTS                   	range was 20 to 1300 m/z, the precursor ion’s width of ±0.5, the cycle time
MS:MS_COMMENTS                   	of 0.5 seconds, and the threshold of 400 counts. After three spectra, active
MS:MS_COMMENTS                   	exclusion was performed and released after 0.2 min. For MS2 acquisition, the
MS:MS_COMMENTS                   	collision energy was fluctuated between 100-250% of 20 eV and end plate offset
MS:MS_COMMENTS                   	of 500V Mass calibration was done prior to analysis according to the
MS:MS_COMMENTS                   	manufacturer’s recommendations using external mass calibration (10 mM sodium
MS:MS_COMMENTS                   	formate calibrant solution). The performance of the column and the mass
MS:MS_COMMENTS                   	spectrometer was tested using a test mixture of (TRX-2101/RT-28-calibrants for
MS:MS_COMMENTS                   	Bruker T-ReX LC-QTOF solution from Nova Medical Testing Inc.) to check the
MS:MS_COMMENTS                   	performance of reversed-phase liquid chromatography (RPLC) separation and
MS:MS_COMMENTS                   	perform multipoint re-tention time calibration, and (TRX-3112-R/MS Certified
MS:MS_COMMENTS                   	Human serum for Bruker T-ReX LC-QTOF solution from Nova Medical Testing Inc.) to
MS:MS_COMMENTS                   	check the performance of sample preparation protocols as well as LC-MS
MS:MS_COMMENTS                   	instruments.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	C1-01-11109	C1-02-11110	C2-01-11111	C2-02-11112	C3-01-11113	C3-02-11114	C4-01-11115	C4-02-11116	P1-01-11118	P1-02-11119	P2-01-11120	P2-02-11121	P3-01-11122	P3-02-11123	P4-01-11124	P4-02-11125	ZNO1-01-11127	ZNO1-02-11128	ZNO2-01-11129	ZNO2-02-11130	ZNO3-01-11131	ZNO3-02-11132	ZNO4-01-11133	ZNO4-02-11134	ZNOP1-01-11136	ZNOP1-02-11137	ZNOP2-01-11138	ZNOP2-02-11139	ZNOP3-01-11140	ZNOP3-02-11141	ZNOP4-01-11142	ZNOP4-02-11143
Factors	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:Control | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:peptide solution | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnO | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)	Treatment:ZnOPs | Sample source:breast cancer cell line (MDA-MB 231)
11a-Hydroxyprogesterone	17608	20466	21276	17952	18394	21494	19684	20378	19292	20048	19100	19952	18958	20830	20222	18466	18404	19862	19184	18544	22136	23512	25964	22712	21332	22178	22820	21006	21150	21544	22222	12898
17-Epiestriol	342	650	252	254	362	532	606	440	622	410	346	0	0	0	634	500	286	400	430	392	296	614	326	0	1038	1002	1140	1346	1306	1118	984	716
17-Hydroxyprogesterone	15216	15998	16240	15108	12290	13038	14080	12782	11224	10082	12634	10846	13868	11630	8792	8906	9194	9660	10296	10636	10542	10164	11582	12806	11364	12516	11046	9642	10430	9956	10988	10840
2'-Deoxyguanosine 5'-monophosphate	1302	2062	2136	2514	1650	1490	1828	2148	1694	1898	1750	1566	1276	1212	1210	1366	814	1314	736	864	932	778	380	428	1380	1272	1540	1692	1638	1406	1408	966
2,3-Butanediol	4854	4928	3498	3904	3712	3700	4164	4152	4958	4992	3802	4250	3688	4390	4196	5374	4662	4148	4206	3552	4846	3882	2918	3820	3232	4720	3952	4390	4344	4754	5388	3406
2,3-Diaminopropionic acid	468	692	456	628	620	670	692	518	856	784	586	548	648	726	724	616	518	658	408	544	474	662	806	664	490	358	834	778	1130	1170	592	740
2,4-Diaminobutyric acid	157316	169834	157268	156170	158444	159844	162326	157292	156244	145610	135486	146780	149100	148922	143364	149004	141812	147788	142316	146460	150266	145772	142954	126692	135462	137698	151926	136860	139570	150108	140090	143472
2-Ethyl-2-hydroxybutyric acid	97832	94910	85650	83744	90738	89414	104714	90336	94996	91066	89250	79156	90888	85668	96374	88982	93466	91012	82316	78752	85108	88298	78908	80328	87172	89996	87280	87600	79000	87212	87612	90730
2-Hydroxy-3-methylbutyric acid	334	0	220	258	480	0	0	282	0	372	274	0	0	192	0	420	0	0	0	0	402	188	0	0	540	832	744	1154	630	606	448	450
2-Hydroxyadenine	2314	2040	3860	3072	3890	3458	2196	1820	1680	1886	1016	1176	1116	1348	2404	3954	1114	2090	3602	3598	3434	3686	1672	1992	2824	2172	3506	3814	3338	9504	10236	1772
2-Methyl-3-ketovaleric acid	1090	1944	2078	984	1082	2342	444	1882	1482	2106	870	1956	936	0	1970	1244	394	1058	1716	782	1052	1268	1306	1628	992	872	1042	1934	950	2566	2972	2362
2-Phenylbutyric acid	38990	39466	41120	41968	41666	42534	41002	43384	42692	43438	38772	41392	38060	39612	41886	40162	44276	40200	42868	41716	44662	39494	40152	36808	41056	40024	42680	37302	39060	46626	42206	43954
2-Pyrrolidinone	634	512	662	700	794	934	1006	462	616	1044	832	450	766	886	622	898	362	560	414	480	486	396	282	266	648	832	542	576	982	862	762	948
3-Hexenedioic acid	1052	1026	866	1042	1018	936	1074	826	1114	968	842	1132	1084	790	960	972	988	850	998	1044	1192	876	1118	1018	1256	882	1232	612	910	1086	878	862
3a,6b,7b-Trihydroxy-5b-cholanoic acid	516	466	618	462	570	680	620	598	470	938	428	442	0	406	392	478	542	606	498	494	454	0	618	516	0	514	476	340	526	524	576	488
4-Aminophenol	1504	1356	910	1044	1378	1554	1270	1160	1310	1554	1638	1046	1416	1182	2260	2710	1152	1092	1372	1044	1970	1388	2804	2414	822	848	1368	936	998	1056	612	808
4-Ethylphenol	536	548	346	344	350	472	258	310	370	0	264	432	350	452	0	472	508	0	0	360	336	0	394	356	282	510	514	344	312	504	272	0
4-Guanidinobutanoic acid	370	412	328	380	664	604	0	0	464	404	402	252	514	292	360	384	342	472	216	542	474	642	518	174	222	534	340	452	260	362	598	174
4-Hydroxyproline	9400	8620	11878	12626	13114	15460	10812	8022	11056	15248	7974	8172	11480	12960	9586	15274	2910	5284	5274	5596	4784	4886	3160	2988	12424	11078	8266	12870	13922	13786	12656	14558
5'-Methylthioadenosine	23676	19872	22394	20738	17046	19552	16084	17202	14262	17586	15720	15792	11936	11062	25612	26318	10980	12530	16054	15280	17322	14556	10936	11776	13378	11904	28546	22754	14682	18008	8860	8730
5-Aminolevulinic acid	772	0	1102	946	788	854	0	1070	1098	976	1198	1134	1108	0	1222	930	1122	1112	1212	1242	1374	1898	1398	1562	1512	1650	1776	1518	1790	1420	1914	1810
5-Hydroxylysine	1482	1334	1460	1236	1324	1774	1652	1428	1396	1444	1350	1350	1532	1440	1972	1462	1334	1426	1284	1342	1438	1374	1418	1376	1448	1812	1438	1290	1524	1424	1464	1226
5-Methoxysalicylic acid	24426	22054	26556	31198	18844	18048	13602	14728	28366	28212	17748	19816	12928	13124	7210	6868	22620	24250	16348	15580	20796	21210	11416	9654	17084	17780	17328	18940	21612	19390	23630	22504
5-Methoxytryptophol	700	810	920	520	682	758	588	676	720	694	334	408	468	390	932	884	588	672	1356	1040	856	806	794	622	2122	1838	2292	2700	2632	2686	1870	1270
5-Phenylvaleric acid	248	444	872	644	0	756	896	294	728	0	880	0	656	942	698	572	582	544	548	550	652	0	648	510	732	0	358	460	644	592	0	722
Acetaminophen	3958	3838	3356	3670	4518	3964	4010	4826	4042	3734	3696	3716	3482	3978	11884	8684	4372	4524	3382	3190	4568	3372	7224	7052	2762	2436	2292	1678	2970	1954	3088	2486
Acetic acid	590	486	546	718	574	602	886	582	542	546	484	450	488	324	490	502	520	358	456	488	552	436	432	526	362	496	470	692	324	656	496	368
Acetoin	400518	431760	370938	362812	403400	397138	460484	428610	395142	393764	326228	334056	447450	378920	409424	514452	428930	449190	399674	368614	446390	408982	333416	367330	404308	381886	462828	498936	430964	395910	428316	407690
Acetone	1508	1266	1410	1018	1196	1512	1750	818	1648	0	1402	1522	1714	1476	1308	1190	1448	1254	1650	1860	1574	1550	1152	1540	1018	1222	1092	1322	1542	1674	1844	1624
Acrylamide	4600	4378	4802	5214	5142	5586	6260	4014	4562	4710	3882	5838	4926	4700	5606	5288	5722	5092	6122	4622	5214	5966	4776	4664	5688	6878	4938	5702	5930	5988	6772	6012
Adenine	5944	5152	9146	8764	7290	7406	5008	5160	4910	5272	2532	3288	3196	4772	7078	12344	3184	4394	7280	7098	6328	7018	4644	4666	4790	4628	6870	9374	7376	8208	4174	3580
Adenosine	192676	187000	199016	189878	196548	196334	198288	173042	158332	156134	152690	158124	124888	124892	210642	195018	156348	152928	247144	239408	247094	269078	1468	1570	78054	80702	87504	97616	87510	76388	67788	64908
Adenosine monophosphate	2302	1882	3606	3512	2266	2692	2442	1648	2744	2474	1884	1638	1578	1050	3946	3982	786	696	1002	856	722	662	1076	438	612	940	1538	1384	742	842	568	980
ADP	3996	5896	5680	5152	4244	5416	4162	4196	3654	3380	0	3858	2802	4878	5580	5890	0	1224	2950	2934	2478	2550	916	1044	1406	1490	2198	254	1744	232	0	1180
Aldosterone	3254	3318	3848	3470	4750	4298	4886	4148	4602	4522	4042	3834	3338	3318	3000	2996	4332	3318	3418	3496	3478	3570	3356	3044	3236	3520	4072	3224	3406	3316	4180	3432
Androsterone	52838	53012	51146	53702	53706	53964	48450	52746	53224	56302	51422	52844	50834	49758	54252	52978	53564	51032	49278	53710	50018	52006	52582	53390	53482	51034	53370	52676	53518	52556	52344	54474
Anserine	175448	180070	194524	192802	169286	167242	187582	188254	154488	172836	149464	178114	171106	174196	199554	185024	172158	191746	171570	164136	190080	179076	166868	199252	156058	133750	135516	105964	158634	112318	136532	140722
Aspartame	0	0	0	0	0	0	0	0	490	720	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3444	3850	3894	3232	5498	4274	2714	2944
Aspartyl-lysine	374	238	272	416	286	282	368	352	588	252	294	548	308	184	352	548	318	286	388	442	294	506	494	518	350	300	268	256	268	246	454	466
Asymmetric dimethylarginine	450	362	362	370	382	636	544	762	482	0	384	460	372	416	692	476	476	352	358	488	456	446	336	228	526	174	598	634	278	332	176	0
Azythromycin	592	744	668	786	1022	764	804	756	770	778	692	834	846	562	820	786	910	782	800	790	834	918	782	1080	796	718	798	794	1096	834	1126	670
Benzaldehyde	1864	1892	1924	1848	1742	2858	2226	1706	2000	1834	2120	1680	1850	2768	2090	2086	1956	1410	1786	1156	1418	2634	1790	1894	2084	2312	2154	2446	1926	2112	2258	1866
Benzene	840	740	856	630	596	454	422	610	788	606	622	382	458	348	624	892	676	362	578	982	396	346	488	430	512	408	754	470	630	1100	824	468
Benzenebutanoic acid	14588	14100	15394	14358	14118	13368	13944	16532	12816	14636	14418	15362	13568	13532	13246	13548	13838	14364	13222	13394	13938	13708	13320	15522	14118	14614	13622	13768	13170	14816	14086	14576
Benzocaine	260	314	146	226	262	228	232	192	330	204	244	104	244	272	204	0	320	162	280	232	196	132	0	0	1598	2266	4600	3754	2658	3052	2980	3776
Benzoic acid	352	586	450	0	494	364	528	0	526	662	368	382	512	492	0	458	560	544	0	292	340	548	500	0	0	306	256	0	510	262	612	270
Berberine	692	562	378	360	668	404	298	294	718	532	1412	1248	516	400	628	916	626	1006	0	320	768	652	1732	2010	520	612	518	622	542	298	380	0
Biotin	944	852	1344	704	604	816	550	1168	948	1194	966	896	516	614	464	946	1050	0	0	572	1140	1142	0	1098	700	1244	714	900	0	782	524	814
Butanone	17636	17732	18024	18196	21246	17880	20116	18676	18362	16680	15156	14864	17442	18224	16672	18590	20242	19812	15540	16006	18814	18442	16978	16044	18862	18398	21984	21862	18920	21650	18298	19030
Caffeine	1376	902	1652	868	1102	1226	730	878	1380	1212	1252	1858	764	1198	918	790	1178	1240	1092	1090	916	874	1098	1164	904	1696	1414	1300	1066	1378	1192	1232
Cinnamaldehyde	8636	8990	0	6696	5858	6652	5398	5742	5252	5398	3718	3950	6142	5572	5466	5402	4148	3856	6780	6774	4198	5060	4664	3612	4432	3856	5072	4832	4654	5168	5112	4782
Citramalic acid	318	480	418	524	400	542	346	460	244	504	336	386	252	414	516	506	408	438	476	478	322	598	448	406	552	490	392	578	376	366	564	596
Citrulline	342	826	430	530	522	336	0	0	1132	0	716	638	652	844	656	658	692	770	314	408	762	384	858	546	594	418	890	908	552	754	0	662
Cortexolone	854	802	844	868	904	814	740	722	412	526	560	740	546	402	430	502	532	470	438	430	518	434	460	392	504	428	556	478	372	468	510	652
Cortisol	125238	137882	125794	130178	145848	141084	144862	131236	139016	132716	114468	125766	129746	123504	135518	126170	131140	139548	125716	129126	125158	135506	121996	121940	129058	136006	135786	124680	134574	128248	134520	134482
Cotinine	0	0	0	0	0	0	0	0	3996	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	33502	0	38786	35520	32780	0	0	22562
Cytosine	574	606	474	734	1420	1048	656	354	708	490	402	440	526	760	332	702	362	1090	4256	6522	4902	4836	1424	708	394	374	734	528	554	650	628	542
D-Lysine	298	702	512	0	458	662	490	690	546	480	324	634	396	296	676	376	434	376	448	470	634	602	364	400	420	426	292	540	416	448	566	350
D-Threitol	852	978	1086	944	588	0	788	0	940	614	946	0	490	0	1332	1306	0	0	396	300	0	0	202	0	922	626	512	444	398	398	556	0
Deoxyguanosine	1076	1360	1324	1718	1234	1322	1920	1034	752	1152	1228	1040	1034	1170	1276	1246	430	0	0	338	0	0	434	518	0	444	752	758	0	336	254	0
Deoxyuridine	8534	10634	0	11300	6782	6678	6338	4814	11394	12778	8738	7032	0	4952	0	0	9844	10404	6004	5098	9962	9132	0	3082	6694	6002	7532	7552	8822	6768	0	9294
Dextromethorphan	888	1022	774	690	0	1294	734	976	606	0	722	572	516	0	1480	1544	554	186	982	736	0	650	422	366	0	0	0	728	692	810	582	392
DGTP	2362	1092	2094	2384	2904	2578	2218	2578	1822	1620	2058	1788	0	1922	0	898	1728	892	1776	2132	2198	1896	1854	1698	1944	1696	1922	1978	988	2010	2116	1866
Diacetyl	32622	31916	28966	28862	30632	32102	33966	35678	31792	30266	31674	27828	29398	29624	32434	34804	30350	31932	28058	26410	32212	28604	26826	29334	28862	29846	30448	33248	29946	31264	32190	32234
Diaminopimelic acid	5146	4846	5696	4996	5224	5150	5000	5242	5048	5916	5492	5272	5160	5368	4668	5304	5248	4864	5554	5018	4904	6032	4676	5176	5690	5020	4858	5254	4970	4806	4936	5218
Dihydrothymine	1148	1120	806	808	1120	802	810	1082	1144	940	896	826	1522	1330	1642	1230	1224	1636	1984	1698	1370	944	836	1028	1110	926	984	1334	1696	1022	1016	1260
Diphenhydramine	494	528	528	452	352	386	382	528	366	416	452	820	526	622	556	556	544	534	452	638	384	470	438	562	574	372	362	422	444	526	632	530
Elaidic acid	702	616	0	720	852	0	642	0	728	950	680	0	772	660	512	630	506	796	1092	518	658	0	706	0	758	582	656	594	632	696	456	684
Epicatechin	616	592	594	694	0	294	260	434	666	454	264	436	300	270	0	0	592	684	250	320	0	304	0	232	446	608	0	564	0	340	594	576
Estrone	1716	1860	1906	1516	1672	2194	1858	1948	1858	1618	1570	1882	1802	1780	1994	1856	1544	1694	1752	1644	2062	1890	1716	1826	1880	1614	2072	1622	2154	1908	1720	1892
Ethanolamine	1106	1244	1354	1752	854	1060	1248	720	1278	872	912	590	700	624	610	600	970	928	616	734	634	586	810	724	668	668	784	944	730	870	1100	918
Gamma-Caprolactone	4612	4542	3716	0	4132	4274	5394	3902	5030	4868	4346	4538	4738	5014	4508	0	4386	5130	4922	4164	4306	5052	0	3586	5736	4742	4194	5022	4810	5746	5244	4786
Gluconolactone	308	368	676	582	492	638	332	240	0	334	0	128	0	134	450	940	254	0	432	470	614	590	300	0	352	212	304	624	492	360	0	0
Glycerol	362	452	376	478	440	500	482	238	370	590	226	294	518	300	540	418	404	374	512	530	502	658	430	428	660	402	450	720	546	738	466	410
Glycerophosphocholine	544	484	596	758	626	474	636	464	464	0	408	390	394	476	968	716	392	260	632	330	636	400	334	0	564	350	392	734	552	518	400	372
Glycine	1484	972	1520	1422	906	1166	812	476	670	646	0	0	452	676	656	1278	402	1112	1712	1498	1336	1394	718	700	700	296	786	932	722	958	614	400
Glycocholic acid	850	782	768	956	728	816	780	878	582	656	466	576	600	576	450	628	664	640	622	620	566	622	740	576	684	746	554	528	406	478	474	552
Glycyl-L-leucine	0	0	276	0	0	0	0	0	26518	0	0	0	7656	6866	0	4766	0	696	642	484	870	540	0	0	389858	389878	453944	426854	400152	397694	335264	344184
Glycylproline	1206	1206	1222	1440	1196	1278	1288	1040	1224	1032	1040	1118	1236	1396	1474	1288	1096	1138	1166	1260	1214	1014	1116	1114	1116	1138	1320	1128	1172	1206	1242	1290
Guanidinosuccinic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1138	778	1106	1388	900	0	1320	898
Guanosine	840	746	634	794	492	716	582	508	554	0	698	594	668	522	524	466	0	330	0	308	0	720	238	0	252	0	346	222	364	496	376	0
Hippuric acid	1394	1400	1102	1230	1322	1384	994	1062	810	994	456	574	594	378	1668	1622	886	706	1328	1360	1634	780	608	0	880	1150	1680	1886	1318	1834	796	0
Hydrocinnamic acid	1186	980	962	982	1196	846	942	962	1180	1010	1134	916	1136	1036	1118	932	882	898	1192	1082	912	978	762	1000	792	852	708	742	970	876	508	770
Hydroxyisocaproic acid	7624	8376	7228	7928	7532	9254	8964	9240	8530	8922	7628	7622	8958	7288	9350	9684	8502	10408	7452	8066	10266	8476	7470	6430	8558	9958	9586	8760	10310	9342	10470	8796
Hydroxykynurenine	340	664	450	0	790	402	0	0	508	556	0	346	392	448	556	638	508	614	328	702	468	430	584	0	0	312	0	370	0	628	518	542
Hydroxyoctanoic acid	1818	1832	1476	1496	2002	2072	1782	1866	2728	2314	1786	1998	2302	1996	2332	2028	1950	2366	2354	1926	1388	1922	1558	1454	2050	1796	2354	2314	2030	2166	2532	1938
Hydroxypropionic acid	360	534	590	646	560	454	490	358	434	0	0	434	0	254	426	348	280	336	628	386	610	620	504	584	348	0	314	376	516	554	444	386
Hyodeoxycholic acid	9344	10934	11190	9226	18958	14142	7070	8072	11608	8582	5392	5794	3820	5884	6984	6910	7310	6600	6536	8240	7668	5984	5168	6722	5794	4928	6160	5852	6636	6130	6032	7336
Ibuprofen	2556	2390	1350	1864	2286	1868	2514	2712	1932	2542	1886	1808	1844	2202	2186	2290	2422	2216	1648	1518	1914	2280	1412	1804	2316	1744	2286	1882	2032	1898	1986	1934
Indole	5352	4932	4064	4440	3646	3310	3312	2838	3522	3744	2150	2390	1940	1324	5246	5334	0	4044	4078	4796	5074	5272	3872	2402	4554	3564	534	7478	7076	5684	2424	2222
Indole-3-carbinol	0	794	620	484	646	1248	604	800	834	532	362	598	574	732	790	0	732	496	466	0	654	548	496	856	756	0	492	432	0	526	936	410
Indoleacetic acid	7340	6600	4244	3788	4846	4030	0	2698	4386	4066	1944	1052	0	1160	5754	5664	1574	1178	0	0	0	0	0	0	3416	2816	4488	5086	3922	3656	1256	1858
Indoleacrylic acid	31216	28724	26300	25286	20726	24412	21610	17808	22034	23628	14984	15170	12836	13678	33932	27904	20332	24666	27662	30412	31558	32150	20424	18752	25226	25836	40250	38672	44760	36966	17146	14050
Iso-Valeraldehyde	398	252	276	406	410	258	624	532	502	436	278	544	108	584	338	298	520	360	528	416	304	778	406	352	444	390	444	460	408	410	370	568
Isocaproic acid	8648	7152	6038	6552	7432	8380	8418	7262	8024	7028	5872	5058	6880	6088	7950	7860	8060	8802	8158	6330	8032	6692	5510	6442	6520	7532	8644	7334	8790	8718	7388	7462
Isopropyl alcohol	516	616	300	354	498	424	536	646	416	646	370	316	428	660	576	0	472	716	430	340	568	700	490	294	0	340	418	592	522	596	674	506
Isovalerylcarnitine	2006	1836	2110	1976	2110	1718	2244	1964	1100	692	850	1442	610	818	1794	2466	820	728	900	1134	1270	1200	856	600	1418	1142	2728	2720	1164	1694	574	442
Isovanillic acid	4462	5306	5828	4852	2886	4094	2574	2130	6006	5876	3746	4166	4040	3074	2244	2492	5668	5530	3700	3802	5608	5458	4134	3764	2536	3302	4014	4266	4504	4112	5126	5828
L-Acetylcarnitine	2640	3386	3676	4230	3102	3330	2320	1934	1974	2396	1542	1926	1472	1514	2678	3362	1274	1820	1936	2138	1994	1986	1186	1498	1636	1642	3832	4052	3018	3096	1422	1454
L-Alanine	704	482	484	330	414	0	0	0	238	432	0	390	396	0	802	582	0	418	714	0	490	552	424	500	362	284	0	660	876	558	0	334
L-Alpha-aminobutyric acid	470	364	506	440	714	460	528	310	576	400	282	364	282	374	368	578	492	442	348	288	412	336	452	596	0	556	538	574	732	0	470	996
L-Arginine	722	752	550	784	482	486	0	574	686	686	464	350	236	354	0	804	446	560	762	866	908	820	570	468	708	702	1438	960	1188	1108	422	426
L-Aspartic acid	1052	748	1174	1110	1496	1468	856	880	1354	1172	878	784	1074	1474	956	1154	448	0	792	702	432	0	210	574	1200	1132	790	1318	1338	1154	1326	1386
L-Carnitine	502	702	570	446	482	854	522	488	282	348	318	370	300	318	578	474	0	334	314	284	304	368	0	382	276	422	540	518	466	646	266	454
L-Cystine	560	554	520	0	0	604	648	566	608	796	0	744	560	0	530	424	596	654	618	618	628	948	0	0	596	602	1184	954	1482	1498	0	488
L-Dopa	1744	1368	1706	1856	1666	1090	892	1270	2104	2050	2126	1302	738	796	712	576	1538	1584	824	896	1424	1778	652	958	1082	854	1554	840	1282	1618	1668	1694
L-Fucose	8406	7980	7032	6120	6438	5706	5822	6038	7796	6512	5188	5424	7936	7876	8210	8848	0	5892	9656	10324	7012	7860	6234	6568	6016	6242	6226	5760	6846	7214	7564	8338
L-Glutamic acid	24122	20656	23486	19442	24792	24782	25802	25676	24266	23320	24886	22286	25780	26082	28986	28274	26966	27624	32368	34948	30688	27966	22926	23624	13600	11938	10944	12550	14032	0	18426	18590
L-Glutamine	4544	4690	4220	4626	4094	4372	4694	3868	4510	3978	4638	4384	3922	4448	4748	4174	4132	3546	4472	4082	4040	3902	4858	4256	4178	4110	4608	4326	4752	4054	4350	5184
L-Leucine	0	214	0	398	144	240	236	372	2248	1546	878	546	744	442	696	662	0	0	210	246	174	0	172	0	16920	13772	15880	14442	14182	14400	13018	9548
L-Malic acid	462	492	790	1148	1100	628	486	580	484	544	540	318	604	598	968	926	260	418	1276	998	900	576	354	444	432	690	760	788	182	826	560	208
L-Norleucine	950	0	0	0	0	0	0	0	8474	8158	1230	1524	3820	4986	3594	2854	440	0	0	0	0	0	0	0	32646	35066	34802	37416	36206	33204	36046	38100
L-Phenylalanine	302	294	244	408	214	0	174	0	7080	6890	792	782	1806	1620	1730	1944	242	222	316	212	216	234	0	218	52832	57434	58388	55808	54952	54260	38274	36006
L-Proline	374	650	556	270	416	504	784	784	388	560	732	372	0	416	586	712	618	516	572	618	452	878	340	406	218	298	740	248	306	518	238	288
L-Threonine	0	0	886	1124	0	1324	0	1086	1256	862	0	1022	834	0	0	1076	0	0	0	0	0	0	972	694	1508	1744	2356	2226	2068	2794	3102	2936
L-Tryptophan	1102	0	912	844	1184	0	196	1268	0	774	152	0	0	0	1930	0	1682	1956	1418	296	0	0	844	0	9130	9904	10308	8558	9074	8234	4448	4702
L-Valine	756	424	590	894	1322	746	432	530	412	1160	232	0	310	400	486	772	246	594	936	1096	1060	1132	502	444	1132	1032	1262	2042	1816	1636	696	1538
Leucinic acid	180414	165130	142808	151446	155734	168034	186220	160194	165992	166470	0	137214	162604	136778	168126	165510	139000	0	159404	151278	107984	142186	99944	131658	150378	184116	158522	163782	172894	162504	151940	145018
Maltitol	1532	1322	2280	2050	2382	2130	1630	1148	1450	2314	1054	870	1908	2048	1772	2306	2290	4254	4166	4454	3814	3916	3162	3830	2460	1850	1808	2598	2632	2300	1934	1970
Mannitol	2730	2448	3556	3312	3058	4196	2490	2210	2562	3464	2048	1880	2786	3374	2588	3636	5448	9774	9480	7724	9548	9882	8678	7346	3276	3162	3200	4328	4200	4816	3256	3688
Medroxyprogesterone	472	296	508	564	536	382	378	400	380	270	546	366	306	416	236	392	264	312	368	344	368	396	270	498	326	312	236	256	364	314	288	354
Melatonin	1304	2094	2610	2382	1766	1458	1098	1032	2226	2058	2430	1472	1308	914	1150	878	1930	2048	1314	1916	2580	2482	1404	1284	1326	1486	1882	1614	1758	1318	0	2030
Methylglutaric acid	3256	2358	2094	2592	2444	2410	2258	2444	2432	2292	1960	2362	2394	2050	2042	2276	2016	1836	2322	2042	2100	2190	1738	1714	2120	1818	1766	1836	2122	1726	1806	1754
Methylguanidine	446	504	654	418	354	494	522	388	426	592	470	304	582	556	402	350	664	420	390	434	572	620	432	428	330	556	498	458	330	436	406	354
Methylhippuric acid	218	226	482	316	616	578	300	540	400	462	512	322	424	420	256	278	610	650	550	208	430	568	520	526	338	676	334	740	570	602	886	758
Methylmalonic acid	1276	1386	2324	2562	1816	2750	1892	1112	852	1388	696	670	1054	1106	1594	2822	662	1506	2416	1562	1496	2056	1124	1158	1054	926	2304	2440	2004	2042	858	948
Metoprolol	1996	2920	2732	2660	3194	3380	4394	4298	4420	3964	2112	2048	1846	1998	3322	3052	1944	1738	2048	2252	3608	3214	2056	2292	3246	2856	1574	1986	2922	3248	2662	2338
Mevalonic acid	4936	4310	4386	5794	4934	5068	4138	4552	5250	4220	4208	3806	4622	5394	4494	5696	3754	5516	5516	5092	5076	6134	5464	5976	6698	5482	5840	6834	8720	9260	6128	684
N,N-Dimethylformamide	0	206	0	258	0	0	0	162	4006	4120	692	690	1244	1270	752	896	0	0	0	0	0	0	0	0	54172	53980	61496	59226	55268	46932	34162	31422
N-Acetyl-L-aspartic acid	314	426	470	596	638	338	434	464	308	592	494	644	474	460	578	0	428	826	506	478	0	510	632	394	502	0	668	236	0	654	298	382
N-Acetyl-L-tyrosine	4130	4560	4324	5590	3350	2758	1756	1782	5192	4736	2630	3348	3168	3234	1158	1940	3320	4108	2874	2280	4364	4774	2908	2750	2498	2252	3254	3996	4824	4282	4950	4064
N-Acetylneuraminic acid	1284	1250	1282	1076	1066	1180	934	1596	1108	1330	0	1058	1156	1442	1190	960	1422	1122	1666	1514	1418	1326	1210	1384	1010	872	1136	1488	950	0	1000	1288
N-Methyl-a-aminoisobutyric acid	0	0	0	0	0	0	0	0	776	0	0	0	374	510	0	328	0	0	0	0	0	0	0	0	5330	4686	4028	6364	5048	4800	3622	2764
N-Methylhydantoin	1248	0	592	656	0	782	686	474	578	836	450	502	796	540	0	0	516	646	864	608	636	674	636	490	472	0	714	488	488	712	484	614
N6-Acetyl-L-lysine	0	0	0	0	0	0	0	0	414	222	0	0	0	0	0	144	0	0	0	0	0	0	164	0	4696	6082	5908	5864	5192	4886	4070	4054
Naproxen	1884	1488	1590	1364	1062	1152	1492	1526	1826	1638	1216	1124	2300	2502	1916	2078	1476	1276	3398	4478	1916	1700	2248	1788	2050	1700	1122	1236	1402	1726	2378	2194
Naringenin	2332	2360	2422	2930	1446	1652	2092	1926	2328	2720	1772	1398	778	1090	706	566	1932	2106	1176	1248	1114	1230	868	800	1546	1670	1796	1358	1340	1146	2500	1762
Niacinamide	8244	8938	10902	9952	8338	9426	8400	9214	6448	6698	2126	8122	5174	8948	10544	8732	960	3154	4888	4794	4842	5250	2778	2160	2584	2210	4262	3826	4840	2170	1970	2106
Nicotinic acid	136	326	430	320	402	424	368	420	260	390	230	378	0	0	0	468	432	656	964	936	630	706	876	604	548	580	526	0	456	794	526	568
Normetanephrine	1426	1038	1514	1342	876	1094	892	994	948	1282	582	668	554	542	1392	1648	752	682	1004	814	1524	830	686	474	702	982	1060	1302	1106	1112	412	482
Nutriacholic acid	193318	204794	235516	213208	186536	194914	196788	176812	194488	191470	186500	197214	161240	171954	165640	154298	159118	154522	168002	186524	158710	156120	177980	201960	163158	193922	171630	185796	163328	169030	176686	176952
O-Phosphoethanolamine	1290	1032	1152	1096	730	796	0	700	1010	908	624	464	0	560	0	476	922	1090	856	586	854	1948	0	394	722	646	660	690	922	876	858	1038
Oleanolic acid	820	1034	676	832	988	1196	1172	894	1092	238	920	878	1022	1334	988	1850	690	224	972	1186	1586	1084	1504	1332	258	632	1502	1960	1522	2102	1426	1022
Ornithine	2306	420	576	440	610	988	546	762	588	608	490	260	1902	404	2364	628	2004	662	416	1788	578	732	438	354	390	396	320	354	1546	366	456	448
Oxalacetic acid	394	0	250	338	0	206	256	0	268	460	236	516	222	454	356	378	458	328	620	458	476	512	554	406	0	420	386	328	370	618	516	316
Pantothenic acid	11218	12288	10456	12884	10162	9142	8026	7434	8244	8248	6784	5532	3668	4502	12112	11378	6234	6888	8052	7608	11314	10044	6532	5758	4886	8388	18700	14130	14016	11742	3666	4322
PC(16:0/16:0)	1050	724	824	530	714	648	594	782	730	1288	898	690	966	0	858	1064	880	810	974	874	852	850	854	622	828	612	634	784	892	790	674	496
Perillic acid	3502	0	3456	2924	2976	3174	3104	3104	3654	3284	3568	3108	3258	3526	3252	3514	3092	3144	3482	3136	3196	3774	0	3476	3684	3092	3142	3452	3646	2940	3570	3120
Phenol	1170	1016	1252	898	1024	1256	1024	1164	1288	1478	0	864	1458	984	1524	1250	1018	1206	1044	1208	794	1056	888	662	676	808	1114	1220	1000	1060	990	1302
Phenylacetaldehyde	27542	24412	26878	25310	26872	26074	26094	27066	30530	25806	24290	24780	23450	27754	25262	23970	24848	23776	26086	24704	24894	26690	24136	28444	26926	26190	26922	23462	25354	24250	24718	28462
Phenylglyoxylic acid	676	490	698	496	392	410	262	0	642	738	0	406	314	232	446	0	854	0	0	462	398	692	332	436	342	358	226	614	0	604	612	580
Phosphocreatine	22760	22290	18610	20192	24240	24384	27576	24264	0	24382	21678	20872	22936	20914	24266	23150	26422	24892	19432	22966	17714	21188	18702	19978	13872	13112	18224	16566	22574	19666	20428	21356
Phosphonoacetate	850	826	628	1046	648	780	650	546	1132	758	522	612	734	662	1012	816	790	712	684	936	624	640	700	660	794	630	804	772	514	630	836	500
Phosphorylcholine	758	694	590	528	914	540	774	682	930	672	760	436	668	960	882	634	1006	994	676	792	1008	1082	646	600	710	512	660	890	422	732	648	692
Pipecolic acid	808	586	700	734	580	1008	820	750	824	672	590	402	0	0	1060	1350	692	734	944	1272	752	756	636	436	576	384	0	678	502	710	412	354
Pregnenolone	10136	9846	9306	9458	9992	10546	9884	10756	9938	10506	9696	9066	10212	9838	11366	10556	9814	10068	9424	9820	9112	10898	9342	9870	10722	10778	10102	10334	10184	10220	11486	9666
Pregnenolone sulfate	34370	34752	34760	34874	32460	33148	28976	32926	31892	28376	32036	28918	32508	29894	30986	31222	29862	30620	30860	31200	30766	28910	31658	30076	29458	30902	29412	30094	26928	28870	29564	29294
Propionic acid	3980	5292	4480	3694	5050	6348	6386	4732	5456	5486	4792	4246	4702	4794	6154	6198	7394	6846	5420	6132	7088	6536	4574	4236	2842	3866	3376	3764	4380	5358	4514	4908
Pyridine	988	1330	1722	1324	1142	518	1006	794	886	810	554	584	376	874	1596	1856	528	1454	856	802	750	966	1178	902	1690	0	1814	1540	1892	1130	1010	1198
Pyridoxine	1178	914	852	912	830	912	810	804	486	738	400	432	504	670	826	1910	718	1096	1406	1100	1506	1282	480	640	836	516	650	860	1322	0	492	378
Pyrocatechol	1402	1286	1436	1340	1446	1362	1586	1570	1042	1068	1178	972	1412	908	1376	1412	1318	1002	1472	2234	1472	1152	940	1438	1334	1092	1054	1470	1160	1210	1192	1326
Pyrrole-2-carboxylic acid	628	962	1172	704	730	878	1400	932	752	1018	910	800	1156	1334	1144	1582	848	1058	1926	1232	1418	0	1342	930	566	674	446	574	532	256	338	770
Pyrrolidonecarboxylic acid	1774	1712	2746	2428	2084	1598	1246	1744	1560	1228	1056	1250	1076	1034	3254	3086	754	884	1056	752	908	896	790	972	1380	1094	1976	1842	2406	962	820	1032
Pyruvaldehyde	15972	12194	11306	11420	13534	14170	12898	13280	11604	12974	11242	11788	11790	12326	11960	11720	12450	12346	13190	13256	11538	11398	13172	11740	11582	13220	11226	11912	13240	12620	14764	11890
Quinaldic acid	482	0	0	286	166	0	272	0	322	0	0	144	230	0	438	488	554	458	612	736	610	172	448	454	742	402	1018	700	466	750	410	0
Ranitidine	718	444	646	402	408	0	288	0	624	754	454	528	678	610	796	854	280	440	0	1104	450	320	0	392	648	586	0	378	400	0	436	626
Ribothymidine	572	378	428	376	490	432	538	452	366	532	472	508	432	476	370	0	616	0	344	656	512	394	0	594	428	488	466	522	0	0	418	364
Saccharopine	3124	2972	2442	2838	0	3940	3264	3634	2596	2934	2446	2790	2866	3112	3156	2960	2922	3322	3850	2764	2414	2686	2828	2660	3664	2626	2900	2908	2982	3164	2582	3786
Salbutamol	1180	1264	802	1478	1178	1444	0	1208	1288	1284	970	1150	1048	1200	1328	1704	1296	1248	1156	1286	1276	1342	1214	1254	1128	934	1594	1182	1084	1410	1340	1252
Salicylic acid	246	856	0	686	822	700	598	674	572	536	464	434	554	616	530	302	658	498	434	652	508	474	398	0	636	690	446	738	370	428	508	638
Scopolamine	956	1244	888	1084	882	828	836	654	730	1002	876	712	824	664	636	580	740	606	796	672	744	670	592	628	758	692	684	794	652	886	586	724
Sebacic acid	25668	22808	20378	16340	22170	22184	22822	23276	20752	22224	16056	20434	24880	21398	23774	24342	23124	25034	21342	19180	0	20432	18478	19170	22046	17354	24472	25358	19622	21208	28650	26106
Sorbitol	526	622	584	0	232	952	584	484	782	0	0	0	434	142	410	0	542	0	0	0	230	0	604	494	362	460	716	396	0	0	0	0
Spermine	10754	14518	13254	15130	11342	12060	9562	9480	7464	9066	7122	8758	7260	8420	9534	11886	5120	7578	7416	5224	8458	7844	8068	7974	10820	11060	15104	14120	10448	13938	9972	12564
Sphinganine	59950	55888	42282	43240	18610	18760	41554	32396	63244	66310	41410	37356	14874	18348	41024	40492	9088	9600	44930	48642	23744	22920	7706	10126	11578	12430	28636	30518	11126	11112	9446	6732
Sphingosine	454	508	430	598	722	586	706	558	582	470	512	606	526	734	706	636	370	490	0	550	604	616	546	432	948	908	698	938	818	1150	732	788
Stearic acid	902	1172	756	1060	712	738	1132	858	532	584	650	748	662	1538	988	1192	652	672	796	646	536	668	0	962	734	424	484	500	596	770	752	952
Succinic acid semialdehyde	810	622	634	504	656	476	262	568	462	488	516	582	632	608	770	784	838	532	252	810	1132	518	718	590	576	558	474	688	224	830	818	552
Succinylacetone	5384	5278	5356	5854	5418	5432	5028	4484	4604	3886	3506	4354	4106	3948	3788	4160	3518	4610	4308	4400	4078	3622	3296	3794	3628	3644	3128	4128	3538	2586	5030	3444
Taurocholic acid	0	1374	1206	0	0	1698	1196	1166	1812	1066	1176	1286	1652	1262	1282	1550	1672	1128	1268	1274	1478	1090	1314	1506	1048	1008	1432	1198	1066	1074	1602	1032
Terephthalic acid	5680	4750	4246	4066	4896	4722	4692	4452	3804	5094	3318	2688	2920	3262	4500	4224	2672	3106	2646	2446	2806	2784	2650	2916	3798	3688	5286	5046	4088	4286	5356	4592
Testosterone	690	802	582	600	744	708	1030	706	760	572	578	622	530	584	680	568	600	630	684	796	678	640	582	658	548	776	0	486	538	592	558	612
TG(10:0/10:0/10:0)[iso]	766	890	588	832	850	550	832	528	748	618	794	444	644	902	536	644	636	500	902	748	672	552	438	350	574	508	510	750	654	712	640	688
Thymidine	522	0	410	608	356	616	672	814	780	514	630	264	594	576	442	532	430	374	566	546	594	656	642	380	516	614	644	548	452	770	674	556
Tiglylglycine	1316	1202	1070	1518	1240	914	880	1046	1124	1286	1112	1116	1210	1152	924	1646	978	1336	1180	1234	1178	1004	1364	840	1248	944	2074	1438	1248	1546	1272	1230
Trans-Cinnamic acid	1554	592	1430	1560	1874	1934	1698	2026	570	1930	1860	1304	2510	2088	302	430	2132	372	1726	2306	2046	520	1456	1606	704	590	1146	1574	1140	850	1036	524
Traumatic acid	736	694	842	702	816	854	1092	854	1050	876	950	978	842	896	774	846	1002	1168	712	1016	888	824	1018	732	880	696	698	754	780	766	738	822
Tryptophanol	14138	15752	18992	18670	9982	11584	11522	9676	17048	18180	9384	11156	7876	7372	4502	4416	12492	13626	7594	9290	10568	9440	5216	5382	8168	7122	11122	12366	9682	10638	13266	13330
Uracil	1866	2044	2146	1696	2378	1626	1954	1850	1422	1578	1850	1694	1168	1232	1758	2148	1792	0	2838	2884	2820	3158	0	0	1018	1286	1444	1078	1360	248	0	0
Urea	1712	1666	1164	1502	1872	2666	1534	1890	2512	1890	1126	1348	1904	1224	1306	1992	1410	1578	1400	1968	1336	1832	1264	1984	1504	1266	1286	792	2130	1758	1222	1608
Uric acid	630	740	740	1048	826	1010	1178	1118	890	1128	940	850	1064	860	1220	888	700	794	1242	1242	1062	940	844	810	646	398	1094	772	846	792	1890	764
Uridine	5370	6508	7050	6154	5618	5736	6880	5964	6886	6616	5130	5154	5914	4540	5428	5286	5256	5302	6450	6818	6026	5564	6426	6082	5678	4280	5676	4850	5210	5170	5360	5100
Urocanic acid	0	0	496	272	224	424	482	228	380	530	880	1270	376	248	542	724	400	520	440	820	424	496	0	0	800	614	520	0	854	412	0	338
Xanthosine	506	630	422	486	730	604	596	408	550	508	0	0	0	316	332	0	520	584	168	412	816	838	426	774	394	0	324	344	364	556	460	190
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	Molecular Formula
11a-Hydroxyprogesterone	0.31	331.22436	C21H30O3
17-Epiestriol	5.77	289.17639	C18H24O3
17-Hydroxyprogesterone	20.55	331.22465	C21H30O3
2'-Deoxyguanosine 5'-monophosphate	6.2	348.07023	C10H14N5O7P
2,3-Butanediol	7.99	91.07566	C4H10O2
2,3-Diaminopropionic acid	12.14	105.06961	C3H8N2O2
2,4-Diaminobutyric acid	13.25	119.08543	C4H10N2O2
2-Ethyl-2-hydroxybutyric acid	14.48	133.08592	C6H12O3
2-Hydroxy-3-methylbutyric acid	5.06	119.07245	C5H10O3
2-Hydroxyadenine	1.84	152.05673	C5H5N5O
2-Methyl-3-ketovaleric acid	7.49	131.07062	C6H10O3
2-Phenylbutyric acid	15.64	165.09105	C10H12O2
2-Pyrrolidinone	1.3	86.06017	C4H7NO
3-Hexenedioic acid	13.26	145.04954	C6H8O4
3a,6b,7b-Trihydroxy-5b-cholanoic acid	14.93	409.29523	C24H40O5
4-Aminophenol	5.88	110.05998	C6H7NO
4-Ethylphenol	9.53	123.08499	C8H10O
4-Guanidinobutanoic acid	12.56	146.09364	C5H11N3O2
4-Hydroxyproline	1.34	132.0655	C5H9NO3
5'-Methylthioadenosine	5.8	298.09692	C11H15N5O3S
5-Aminolevulinic acid	15.33	132.06807	C5H9NO3
5-Hydroxylysine	15.61	163.11174	C6H14N2O3
5-Methoxysalicylic acid	10.22	169.04306	C8H8O4
5-Methoxytryptophol	10	192.10236	C11H13NO2
5-Phenylvaleric acid	15.2	179.10698	C11H14O2
Acetaminophen	5.88	152.07067	C8H9NO2
Acetic acid	13.26	61.02864	C2H4O2
Acetoin	7.91	89.05979	C4H8O2
Acetone	0.31	59.04926	C3H6O
Acrylamide	6.5	72.0445	C3H5NO
Adenine	1.78	136.06182	C5H5N5
Adenosine	2.02	268.10392	C10H13N5O4
Adenosine monophosphate	1.78	348.07041	C10H14N5O7P
ADP	2.14	428.03705	C10H15N5O10P2
Aldosterone	13.36	361.1988	C21H28O5
Androsterone	15.56	291.23201	C19H30O2
Anserine	2.12	263.1101	C10H16N4O3
Aspartame	8.86	295.12923	C14H18N2O5
Aspartyl-lysine	0.78	262.13474	C10H19N3O5
Asymmetric dimethylarginine	14.97	203.14344	C8H18N4O2
Azythromycin	20.67	749.5187	C38H72N2O12
Benzaldehyde	5.09	107.0492	C7H6O
Benzene	15.03	79.05448	C6H6
Benzenebutanoic acid	16.52	165.09104	C10H12O2
Benzocaine	9.36	166.08743	C9H11NO2
Benzoic acid	12.13	123.04435	C7H6O2
Berberine	12.46	337.12598	C20H18NO4
Biotin	7.94	245.10019	C10H16N2O3S
Butanone	7.91	73.06491	C4H8O
Caffeine	6.65	195.08773	C8H10N4O2
Cinnamaldehyde	15.03	133.06484	C9H8O
Citramalic acid	8.4	149.04489	C5H8O5
Citrulline	7.82	176.09977	C6H13N3O3
Cortexolone	12.94	347.21949	C21H30O4
Cortisol	13.48	363.21439	C21H30O5
Cotinine	5.8	177.10236	C10H12N2O
Cytosine	1.79	112.05036	C4H5N3O
D-Lysine	11.49	147.1163	C6H14N2O2
D-Threitol	6.84	123.06068	C4H10O4
Deoxyguanosine	5.04	268.10432	C10H13N5O4
Deoxyuridine	10.22	251.06576	C9H12N2O5
Dextromethorphan	5.29	272.19722	C18H25NO
DGTP	14.42	508.00644	C10H16N5O13P3
Diacetyl	14.5	87.04422	C4H6O2
Diaminopimelic acid	15.55	191.10678	C7H14N2O4
Dihydrothymine	10.42	129.0695	C5H8N2O2
Diphenhydramine	12.55	256.17546	C17H21NO
Elaidic acid	0.34	283.26308	C18H34O2
Epicatechin	13.59	291.08018	C15H14O6
Estrone	16.52	271.17443	C18H22O2
Ethanolamine	13.7	62.06024	C2H7NO
Gamma-Caprolactone	7.65	58.04143	C6H10O2
Gluconolactone	1.77	179.04813	C6H10O6
Glycerol	1.24	93.05466	C3H8O3
Glycerophosphocholine	1.21	258.10986	C8H20NO6P
Glycine	1.77	76.03944	C2H5NO2
Glycocholic acid	13.53	466.32235	C26H43NO6
Glycyl-L-leucine	6.74	189.12335	C8H16N2O3
Glycylproline	14.56	173.09621	C7H12N2O3
Guanidinosuccinic acid	2.13	176.06596	C5H9N3O4
Guanosine	5.35	284.09949	C10H13N5O5
Hippuric acid	7.03	180.06558	C9H9NO3
Hydrocinnamic acid	13.25	151.07545	C9H10O2
Hydroxyisocaproic acid	7.06	133.08597	C6H12O3
Hydroxykynurenine	10.32	225.09251	C10H12N2O4
Hydroxyoctanoic acid	8.16	161.11745	C8H16O3
Hydroxypropionic acid	13.25	91.03876	C3H6O3
Hyodeoxycholic acid	20.15	393.29761	C24H40O4
Ibuprofen	12.07	207.13798	C13H18O2
Indole	5.97	118.06507	C8H7N
Indole-3-carbinol	12.13	148.07575	C9H9NO
Indoleacetic acid	10.13	176.07074	C10H9NO2
Indoleacrylic acid	5.96	188.07062	C11H9NO2
Iso-Valeraldehyde	8.59	87.08037	C5H10O
Isocaproic acid	8.07	117.09109	C6H12O2
Isopropyl alcohol	7.69	61.0649	C3H8O
Isovalerylcarnitine	6.35	246.17005	C12H23NO4
Isovanillic acid	7.93	169.04307	C8H8O4
L-Acetylcarnitine	1.87	204.1232	C9H17NO4
L-Alanine	5.47	90.05652	C3H7NO2
L-Alpha-aminobutyric acid	2.09	104.07024	C4H9NO2
L-Arginine	1.08	175.11885	C6H14N4O2
L-Aspartic acid	1.35	134.04479	C4H7NO4
L-Carnitine	1.16	162.11214	C7H15NO3
L-Cystine	7.42	241.02501	C6H12N2O4S2
L-Dopa	5.26	198.07594	C9H11NO4
L-Fucose	8.25	165.07587	C6H12O5
L-Glutamic acid	4.98	148.06045	C5H9NO4
L-Glutamine	15.64	147.0805	C5H10N2O3
L-Leucine	5.35	132.10197	C6H13NO2
L-Malic acid	1.82	135.0292	C4H6O5
L-Norleucine	9.76	132.10195	C6H13NO2
L-Phenylalanine	5.8	166.08667	C9H11NO2
L-Proline	5.22	116.07051	C5H9NO2
L-Threonine	12	120.06526	C4H9NO3
L-Tryptophan	6.63	205.09612	C11H12N2O2
L-Valine	1.62	118.08625	C5H11NO2
Leucinic acid	8.1	133.08595	C6H12O3
Maltitol	1.24	345.13926	C12H24O11
Mannitol	1.24	183.08639	C6H14O6
Medroxyprogesterone	18.09	345.24113	C22H32O3
Melatonin	6.31	233.12918	C13H16N2O2
Methylglutaric acid	13.25	147.06521	C6H10O4
Methylguanidine	14.51	74.0683	C2H7N3
Methylhippuric acid	5.08	194.07901	C10H11NO3
Methylmalonic acid	1.78	119.03521	C4H6O4
Metoprolol	11.5	268.18842	C15H25NO3
Mevalonic acid	2.12	149.08083	C6H12O4
N,N-Dimethylformamide	5.36	74.06021	C3H7NO
N-Acetyl-L-aspartic acid	8.28	176.06003	C6H9NO5
N-Acetyl-L-tyrosine	8.83	224.0853	C11H13NO4
N-Acetylneuraminic acid	4.98	310.10849	C11H19NO9
N-Methyl-a-aminoisobutyric acid	6.11	118.08632	C5H11NO2
N-Methylhydantoin	13.83	115.05418	C4H6N2O2
N6-Acetyl-L-lysine	5.92	189.12339	C8H16N2O3
Naproxen	10.24	231.09931	C14H14O3
Naringenin	13.59	273.06934	C15H12O5
Niacinamide	2.13	123.05524	C6H6N2O
Nicotinic acid	1.77	124.03939	C6H5NO2
Normetanephrine	5.48	184.10033	C9H13NO3
Nutriacholic acid	20.06	413.26639	C24H38O4
O-Phosphoethanolamine	10.22	142.03228	C2H8NO4P
Oleanolic acid	20.99	457.3665	C30H48O3
Ornithine	11.51	133.10102	C5H12N2O2
Oxalacetic acid	8.4	133.01354	C4H4O5
Pantothenic acid	5.48	220.11917	C9H17NO5
PC(16:0/16:0)	19.06	734.57177	C40H80NO8P
Perillic acid	15.56	167.10672	C10H14O2
Phenol	14.5	95.04924	C6H6O
Phenylacetaldehyde	15.65	121.06476	C8H8O
Phenylglyoxylic acid	10.22	151.03201	C8H6O3
Phosphocreatine	12.12	212.03765	C4H10N3O5P
Phosphonoacetate	12.05	141.00045	C2H5O5P
Phosphorylcholine	5.21	185.07875	C5H15NO4P
Pipecolic acid	5.22	130.0862	C6H11NO2
Pregnenolone	14.44	317.2478	C21H32O2
Pregnenolone sulfate	13.25	397.20116	C21H32O5S
Propionic acid	8.82	75.04419	C3H6O2
Pyridine	2.12	80.04962	C5H5N
Pyridoxine	2	170.08122	C8H11NO3
Pyrocatechol	8.24	111.04417	C6H6O2
Pyrrole-2-carboxylic acid	4.99	112.03922	C5H5NO2
Pyrrolidonecarboxylic acid	4.93	130.04999	C5H7NO3
Pyruvaldehyde	8.58	73.02852	C3H4O2
Quinaldic acid	8.13	174.05883	C10H7NO2
Ranitidine	8.44	315.14417	C13H22N4O3S
Ribothymidine	13.25	259.09684	C10H14N2O6
Saccharopine	11.29	277.14111	C11H20N2O6
Salbutamol	8.02	240.15233	C13H21NO3
Salicylic acid	13.77	139.03355	C7H6O3
Scopolamine	12.49	304.1594	C17H21NO4
Sebacic acid	7.89	102.06769	C10H18O4
Sorbitol	1.78	183.08659	C6H14O6
Spermine	0.8	203.223	C10H26N4
Sphinganine	11.45	302.30526	C18H39NO2
Sphingosine	17.36	300.29028	C18H37NO2
Stearic acid	18.02	285.27917	C18H36O2
Succinic acid semialdehyde	8.26	103.03906	C4H6O3
Succinylacetone	18.81	159.06528	C7H10O4
Taurocholic acid	13.25	516.29676	C26H45NO7S
Terephthalic acid	20.06	149.02335	C8H6O4
Testosterone	12.07	289.21641	C19H28O2
TG(10:0/10:0/10:0)[iso]	17.7	555.46769	C33H62O6
Thymidine	13.26	243.10254	C10H14N2O5
Tiglylglycine	1.14	158.08122	C7H11NO3
Trans-Cinnamic acid	5.07	149.06104	C9H8O2
Traumatic acid	9.41	229.14333	C12H20O4
Tryptophanol	5.72	162.09145	C10H11NO
Uracil	2	113.03468	C4H4N2O2
Urea	12.12	61.03973	CH4N2O
Uric acid	12.12	169.03176	C5H4N4O3
Uridine	12.71	245.07846	C9H12N2O6
Urocanic acid	2.12	139.05034	C6H6N2O2
Xanthosine	5.05	285.08936	C10H12N4O6
METABOLITES_END
#END