#METABOLOMICS WORKBENCH SIMR_Core_Facility_20231108_225357 DATATRACK_ID:4449 STUDY_ID:ST002975 ANALYSIS_ID:AN004885 PROJECT_ID:PR001852
VERSION             	1
CREATED_ON             	November 15, 2023, 12:35 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics Insights into Doxorubicin and 5-Fluorouracil Combination Therapy in
PR:PROJECT_TITLE                 	Triple-Negative Breast Cancer: A Xenograft Model Study
PR:PROJECT_TYPE                  	LC-MS/MS
PR:PROJECT_SUMMARY               	Background: Breast cancer is one of the most prevalent malignancies and a
PR:PROJECT_SUMMARY               	leading cause of death among women worldwide. Among its subtypes,
PR:PROJECT_SUMMARY               	triple-negative breast cancer (TNBC), which poses significant clinical
PR:PROJECT_SUMMARY               	challenges due to its aggressive behavior and limited treatment options. Aim:
PR:PROJECT_SUMMARY               	This study explored the effects of doxorubicin (DOX) and 5-fluorouracil (5-FU)
PR:PROJECT_SUMMARY               	as monotherapies and in combination on MDA-MB-231 xenograft model. Employing
PR:PROJECT_SUMMARY               	advanced metabolomics analysis, the study was designed to investigate molecular
PR:PROJECT_SUMMARY               	alterations triggered by these treatments. Methods: State-of-the-art
PR:PROJECT_SUMMARY               	metabolomics analysis using Ultra-high-performance liquid
PR:PROJECT_SUMMARY               	chromatography-electrospray ionization quadrupole time-of-flight mass
PR:PROJECT_SUMMARY               	spectrometry (UHPLC-ESI-QTOF-MS) was conducted including comprehensive plasma
PR:PROJECT_SUMMARY               	and tumor tissue sample profiling. Results: The study explored alterations
PR:PROJECT_SUMMARY               	induced by DOX, 5-FU, and their combination treatment. Each treatment group
PR:PROJECT_SUMMARY               	exhibited unique metabolic profiles in plasma and tumor analysis. Univariate and
PR:PROJECT_SUMMARY               	enrichment analyses identified alterations in metabolic pathways, including
PR:PROJECT_SUMMARY               	glycine and serine metabolism, spermidine and spermine biosynthesis, and purine
PR:PROJECT_SUMMARY               	and pyrimidine pathways. The combination of DOX and 5-FU significantly
PR:PROJECT_SUMMARY               	influenced plasma and tumor metabolites. The comprehensive metabolic profiling
PR:PROJECT_SUMMARY               	of both plasma and tumor samples shed light on the intricate changes within the
PR:PROJECT_SUMMARY               	tumor microenvironment and their systemic implications. Conclusion: The study
PR:PROJECT_SUMMARY               	findings offer insights into the metabolic vulnerabilities of TNBC in vivo
PR:PROJECT_SUMMARY               	induced by the studied chemotherapeutics. These findings highlight the involved
PR:PROJECT_SUMMARY               	metabolites and metabolic pathways in the response of MDA-MB-231 cells to DOX,
PR:PROJECT_SUMMARY               	5-FU, and their combination which advance our understanding of TNBC treatment
PR:PROJECT_SUMMARY               	strategies, offering new possibilities for enhancing therapeutic outcomes.
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                   	Metabolomics Insights into Doxorubicin and 5-Fluorouracil Combination Therapy in
ST:STUDY_TITLE                   	Triple-Negative Breast Cancer: A Xenograft Model Study (Part 1)
ST:STUDY_SUMMARY                 	Background: Breast cancer is one of the most prevalent malignancies and a
ST:STUDY_SUMMARY                 	leading cause of death among women worldwide. Among its subtypes,
ST:STUDY_SUMMARY                 	triple-negative breast cancer (TNBC), which poses significant clinical
ST:STUDY_SUMMARY                 	challenges due to its aggressive behavior and limited treatment options. Aim:
ST:STUDY_SUMMARY                 	This study explored the effects of doxorubicin (DOX) and 5-fluorouracil (5-FU)
ST:STUDY_SUMMARY                 	as monotherapies and in combination on MDA-MB-231 xenograft model. Employing
ST:STUDY_SUMMARY                 	advanced metabolomics analysis, the study was designed to investigate molecular
ST:STUDY_SUMMARY                 	alterations triggered by these treatments. Methods: State-of-the-art
ST:STUDY_SUMMARY                 	metabolomics analysis using Ultra-high-performance liquid
ST:STUDY_SUMMARY                 	chromatography-electrospray ionization quadrupole time-of-flight mass
ST:STUDY_SUMMARY                 	spectrometry (UHPLC-ESI-QTOF-MS) was conducted including comprehensive plasma
ST:STUDY_SUMMARY                 	and tumor tissue sample profiling. Results: The study explored alterations
ST:STUDY_SUMMARY                 	induced by DOX, 5-FU, and their combination treatment. Each treatment group
ST:STUDY_SUMMARY                 	exhibited unique metabolic profiles in plasma and tumor analysis. Univariate and
ST:STUDY_SUMMARY                 	enrichment analyses identified alterations in metabolic pathways, including
ST:STUDY_SUMMARY                 	glycine and serine metabolism, spermidine and spermine biosynthesis, and purine
ST:STUDY_SUMMARY                 	and pyrimidine pathways. The combination of DOX and 5-FU significantly
ST:STUDY_SUMMARY                 	influenced plasma and tumor metabolites. The comprehensive metabolic profiling
ST:STUDY_SUMMARY                 	of both plasma and tumor samples shed light on the intricate changes within the
ST:STUDY_SUMMARY                 	tumor microenvironment and their systemic implications. Conclusion: The study
ST:STUDY_SUMMARY                 	findings offer insights into the metabolic vulnerabilities of TNBC in vivo
ST:STUDY_SUMMARY                 	induced by the studied chemotherapeutics. These findings highlight the involved
ST:STUDY_SUMMARY                 	metabolites and metabolic pathways in the response of MDA-MB-231 cells to DOX,
ST:STUDY_SUMMARY                 	5-FU, and their combination which advance our understanding of TNBC treatment
ST:STUDY_SUMMARY                 	strategies, offering new possibilities for enhancing therapeutic outcomes.
ST:INSTITUTE                     	Sharjah Institute for Medical Research
ST:LAST_NAME                     	Facility
ST:FIRST_NAME                    	Core
ST:ADDRESS                       	M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah,
ST:ADDRESS                       	UAE, Sharjah, 000, United Arab Emirates
ST:EMAIL                         	tims-tof@sharjah.ac.ae
ST:STUDY_TYPE                    	LC/MS/MS
ST:PHONE                         	+971 6 5057656
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	BALB/C nude mice
#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           	-	1A1-01-10368	Treatment:Doxorubicin	RAW_FILE_NAME=1A1-01-10368.d
SUBJECT_SAMPLE_FACTORS           	-	1A1-02-10369	Treatment:Doxorubicin	RAW_FILE_NAME=1A1-02-10369.d
SUBJECT_SAMPLE_FACTORS           	-	1A2-01-10370	Treatment:Doxorubicin	RAW_FILE_NAME=1A2-01-10370.d
SUBJECT_SAMPLE_FACTORS           	-	1A2-02-10371	Treatment:Doxorubicin	RAW_FILE_NAME=1A2-02-10371.d
SUBJECT_SAMPLE_FACTORS           	-	1A3-01-10372	Treatment:Doxorubicin	RAW_FILE_NAME=1A3-01-10372.d
SUBJECT_SAMPLE_FACTORS           	-	1A3-02-10373	Treatment:Doxorubicin	RAW_FILE_NAME=1A3-02-10373.d
SUBJECT_SAMPLE_FACTORS           	-	1B1-01-10374	Treatment:Doxorubicin	RAW_FILE_NAME=1B1-01-10374.d
SUBJECT_SAMPLE_FACTORS           	-	1B1-02-10375	Treatment:Doxorubicin	RAW_FILE_NAME=1B1-02-10375.d
SUBJECT_SAMPLE_FACTORS           	-	1B2-01-10376	Treatment:Doxorubicin	RAW_FILE_NAME=1B2-01-10376.d
SUBJECT_SAMPLE_FACTORS           	-	1B2-02-10377	Treatment:Doxorubicin	RAW_FILE_NAME=1B2-02-10377.d
SUBJECT_SAMPLE_FACTORS           	-	1B3-01-10378	Treatment:Doxorubicin	RAW_FILE_NAME=1B3-01-10378.d
SUBJECT_SAMPLE_FACTORS           	-	1B3-02-10379	Treatment:Doxorubicin	RAW_FILE_NAME=1B3-02-10379.d
SUBJECT_SAMPLE_FACTORS           	-	2A1-01-10381	Treatment:5-fluorouracil	RAW_FILE_NAME=2A1-01-10381.d
SUBJECT_SAMPLE_FACTORS           	-	2A1-02-10382	Treatment:5-fluorouracil	RAW_FILE_NAME=2A1-02-10382.d
SUBJECT_SAMPLE_FACTORS           	-	2A2-01-10383	Treatment:5-fluorouracil	RAW_FILE_NAME=2A2-01-10383.d
SUBJECT_SAMPLE_FACTORS           	-	2A2-02-10384	Treatment:5-fluorouracil	RAW_FILE_NAME=2A2-02-10384.d
SUBJECT_SAMPLE_FACTORS           	-	2B1-01-10385	Treatment:5-fluorouracil	RAW_FILE_NAME=2B1-01-10385.d
SUBJECT_SAMPLE_FACTORS           	-	2B1-02-10386	Treatment:5-fluorouracil	RAW_FILE_NAME=2B1-02-10386.d
SUBJECT_SAMPLE_FACTORS           	-	2B2-01-10387	Treatment:5-fluorouracil	RAW_FILE_NAME=2B2-01-10387.d
SUBJECT_SAMPLE_FACTORS           	-	2B2-02-10388	Treatment:5-fluorouracil	RAW_FILE_NAME=2B2-02-10388.d
SUBJECT_SAMPLE_FACTORS           	-	2B3-01-10389	Treatment:5-fluorouracil	RAW_FILE_NAME=2B3-01-10389.d
SUBJECT_SAMPLE_FACTORS           	-	2B3-02-10390	Treatment:5-fluorouracil	RAW_FILE_NAME=2B3-02-10390.d
SUBJECT_SAMPLE_FACTORS           	-	3A1-01-10392	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3A1-01-10392.d
SUBJECT_SAMPLE_FACTORS           	-	3A1-02-10393	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3A1-02-10393.d
SUBJECT_SAMPLE_FACTORS           	-	3A2-01-10394	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3A2-01-10394.d
SUBJECT_SAMPLE_FACTORS           	-	3A2-02-10395	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3A2-02-10395.d
SUBJECT_SAMPLE_FACTORS           	-	3B1-01-10396	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3B1-01-10396.d
SUBJECT_SAMPLE_FACTORS           	-	3B1-02-10397	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3B1-02-10397.d
SUBJECT_SAMPLE_FACTORS           	-	3B2-01-10398	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3B2-01-10398.d
SUBJECT_SAMPLE_FACTORS           	-	3B2-02-10399	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3B2-02-10399.d
SUBJECT_SAMPLE_FACTORS           	-	3B3-01-10400	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3B3-01-10400.d
SUBJECT_SAMPLE_FACTORS           	-	3B3-02-10401	Treatment:Doxorubicin + 5-fluorouracil	RAW_FILE_NAME=3B3-02-10401.d
SUBJECT_SAMPLE_FACTORS           	-	4A1-01-10403	Treatment:Positive Control	RAW_FILE_NAME=4A1-01-10403.d
SUBJECT_SAMPLE_FACTORS           	-	4A1-02-10404	Treatment:Positive Control	RAW_FILE_NAME=4A1-02-10404.d
SUBJECT_SAMPLE_FACTORS           	-	4A2-01-10405	Treatment:Positive Control	RAW_FILE_NAME=4A2-01-10405.d
SUBJECT_SAMPLE_FACTORS           	-	4A2-02-10406	Treatment:Positive Control	RAW_FILE_NAME=4A2-02-10406.d
SUBJECT_SAMPLE_FACTORS           	-	4A4-01-10407	Treatment:Positive Control	RAW_FILE_NAME=4A4-01-10407.d
SUBJECT_SAMPLE_FACTORS           	-	4A4-02-10408	Treatment:Positive Control	RAW_FILE_NAME=4A4-02-10408.d
SUBJECT_SAMPLE_FACTORS           	-	4B1-01-10409	Treatment:Positive Control	RAW_FILE_NAME=4B1-01-10409.d
SUBJECT_SAMPLE_FACTORS           	-	4B1-02-10410	Treatment:Positive Control	RAW_FILE_NAME=4B1-02-10410.d
SUBJECT_SAMPLE_FACTORS           	-	4B2-01-10411	Treatment:Positive Control	RAW_FILE_NAME=4B2-01-10411.d
SUBJECT_SAMPLE_FACTORS           	-	4B2-02-10412	Treatment:Positive Control	RAW_FILE_NAME=4B2-02-10412.d
SUBJECT_SAMPLE_FACTORS           	-	4B3-01-10413	Treatment:Positive Control	RAW_FILE_NAME=4B3-01-10413.d
SUBJECT_SAMPLE_FACTORS           	-	4B3-02-10414	Treatment:Positive Control	RAW_FILE_NAME=4B3-02-10414.d
SUBJECT_SAMPLE_FACTORS           	-	5A1-01-10416	Treatment:Negative Control	RAW_FILE_NAME=5A1-01-10416.d
SUBJECT_SAMPLE_FACTORS           	-	5A1-02-10417	Treatment:Negative Control	RAW_FILE_NAME=5A1-02-10417.d
SUBJECT_SAMPLE_FACTORS           	-	5A2-01-10418	Treatment:Negative Control	RAW_FILE_NAME=5A2-01-10418.d
SUBJECT_SAMPLE_FACTORS           	-	5A2-02-10419	Treatment:Negative Control	RAW_FILE_NAME=5A2-02-10419.d
SUBJECT_SAMPLE_FACTORS           	-	5A3-01-10420	Treatment:Negative Control	RAW_FILE_NAME=5A3-01-10420.d
SUBJECT_SAMPLE_FACTORS           	-	5A3-02-10421	Treatment:Negative Control	RAW_FILE_NAME=5A3-02-10421.d
SUBJECT_SAMPLE_FACTORS           	-	5B1-01-10422	Treatment:Negative Control	RAW_FILE_NAME=5B1-01-10422.d
SUBJECT_SAMPLE_FACTORS           	-	5B1-02-10423	Treatment:Negative Control	RAW_FILE_NAME=5B1-02-10423.d
SUBJECT_SAMPLE_FACTORS           	-	5B2-01-10424	Treatment:Negative Control	RAW_FILE_NAME=5B2-01-10424.d
SUBJECT_SAMPLE_FACTORS           	-	5B2-02-10425	Treatment:Negative Control	RAW_FILE_NAME=5B2-02-10425.d
SUBJECT_SAMPLE_FACTORS           	-	5B3-01-10426	Treatment:Negative Control	RAW_FILE_NAME=5B3-01-10426.d
SUBJECT_SAMPLE_FACTORS           	-	5B3-02-10427	Treatment:Negative Control	RAW_FILE_NAME=5B3-02-10427.d
#COLLECTION
CO:COLLECTION_SUMMARY            	MDA-MB-231 cell line was cultured in DMEM medium supplemented with 10% fetal
CO:COLLECTION_SUMMARY            	bovine serum and 1% penicillin/streptomycin (Sigma Aldrich, St. Louis, MO, USA)
CO:COLLECTION_SUMMARY            	at 37 °C in a humidified atmosphere containing 5% CO2. This study was approved
CO:COLLECTION_SUMMARY            	by the Institutional Animal Care and Use Committee (IACUC) at the University of
CO:COLLECTION_SUMMARY            	Sharjah (Ethical Approval Number: ACUC-06-08-2022). Standard ethical guidelines
CO:COLLECTION_SUMMARY            	were followed in all animal procedures conducted. Thirty female BALB/C nude mice
CO:COLLECTION_SUMMARY            	(8-10 weeks age), with an average weight of 26-27 g, were included in the study
CO:COLLECTION_SUMMARY            	and maintained in our institutional animal facility in accordance with following
CO:COLLECTION_SUMMARY            	the animal care guidelines. The mice were randomized into five experimental
CO:COLLECTION_SUMMARY            	groups (6 per group). Twenty-four mice were selected for the (CDX) model, and
CO:COLLECTION_SUMMARY            	one group served as the negative control that didn’t receive any treatment.
CO:COLLECTION_SUMMARY            	MDA-MB-231 cells (2 × 106 in 50 μL PBS & 50 μL Matrigel) were injected
CO:COLLECTION_SUMMARY            	subcutaneously into the neck region of the mice. The mice were allowed to reach
CO:COLLECTION_SUMMARY            	a tumor volume of 150-200 mm3 before further treatment. Then, tumor-bearing mice
CO:COLLECTION_SUMMARY            	were randomized into the following groups: untreated xenografts (positive
CO:COLLECTION_SUMMARY            	controls) and three treatment groups, DOX, 5-FU, and a combination of DOX and
CO:COLLECTION_SUMMARY            	5-FU. The mice in the DOX group were administered 1mg/kg of DOX once weekly ,
CO:COLLECTION_SUMMARY            	and the mice in the 5-FU group received 50 mg/kg of 5-FU daily for five
CO:COLLECTION_SUMMARY            	consecutive days both treatments administered via an intraperitoneal (i.p.)
CO:COLLECTION_SUMMARY            	route. The mice in the combination therapy group received DOX & 5-FU as separate
CO:COLLECTION_SUMMARY            	injections, and the treatment duration was two weeks. An overview of the
CO:COLLECTION_SUMMARY            	experiment flow. The body weight of the mice was measured at the start of the
CO:COLLECTION_SUMMARY            	study and twice weekly from the beginning of the treatments. Tumor growth and
CO:COLLECTION_SUMMARY            	progression were monitored by palpation and measurement of tumor size
CO:COLLECTION_SUMMARY            	periodically using a digital vernier caliper. The tumor volume in cm3 was
CO:COLLECTION_SUMMARY            	determined using the formula (volume = π/6 × length × width2). All mice were
CO:COLLECTION_SUMMARY            	anesthetized and euthanized via cardiac puncture at the end of the treatment
CO:COLLECTION_SUMMARY            	period. Tumors were excised and weighed, and their sizes were measured. Also,
CO:COLLECTION_SUMMARY            	blood serum was collected from each mouse. Both tumor and serum samples were
CO:COLLECTION_SUMMARY            	stored at -80°C for further analysis.
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	Then, tumor-bearing mice were randomized into the following groups: untreated
TR:TREATMENT_SUMMARY             	xenografts (positive controls) and three treatment groups, DOX, 5-FU, and a
TR:TREATMENT_SUMMARY             	combination of DOX and 5-FU. The mice in the DOX group were administered 1mg/kg
TR:TREATMENT_SUMMARY             	of DOX once weekly , and the mice in the 5-FU group received 50 mg/kg of 5-FU
TR:TREATMENT_SUMMARY             	daily for five consecutive days both treatments administered via an
TR:TREATMENT_SUMMARY             	intraperitoneal (i.p.) route [32]. The mice in the combination therapy group
TR:TREATMENT_SUMMARY             	received DOX & 5-FU as separate injections, and the treatment duration was two
TR:TREATMENT_SUMMARY             	weeks. An overview of the experiment flow. The body weight of the mice was
TR:TREATMENT_SUMMARY             	measured at the start of the study and twice weekly from the beginning of the
TR:TREATMENT_SUMMARY             	treatments. Tumor growth and progression were monitored by palpation and
TR:TREATMENT_SUMMARY             	measurement of tumor size periodically using a digital vernier caliper. The
TR:TREATMENT_SUMMARY             	tumor volume in cm3 was determined using the formula (volume = π/6 × length ×
TR:TREATMENT_SUMMARY             	width2) [33]. All mice were anesthetized and euthanized via cardiac puncture at
TR:TREATMENT_SUMMARY             	the end of the treatment period. Tumors were excised and weighed, and their
TR:TREATMENT_SUMMARY             	sizes were measured. Also, blood serum was collected from each mouse. Both tumor
TR:TREATMENT_SUMMARY             	and serum samples were stored at -80°C for further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Each collected serum sample (100 µL) was mixed with 300 µL of methanol
SP:SAMPLEPREP_SUMMARY            	(≥99.9 %, LC-MS CHROMASOLV) in Eppendorf tubes, followed by vortex and
SP:SAMPLEPREP_SUMMARY            	incubation at -20°C for 2 hours. After vortex and centrifugation at 14,000 rpm
SP:SAMPLEPREP_SUMMARY            	for 15 minutes, the supernatant was evaporated at 35-40°C using speed vacuum
SP:SAMPLEPREP_SUMMARY            	evaporation (EZ-2 Plus (GeneVac, Ipswich, UK). The extracted samples were
SP:SAMPLEPREP_SUMMARY            	resuspended in 200 µL of 0.1% formic acid in Deionized Water-LC-MS CHROMASOLV.
SP:SAMPLEPREP_SUMMARY            	Subsequently, the supernatant was filtered through a 0.45 µm pore size
SP:SAMPLEPREP_SUMMARY            	hydrophilic nylon syringe filter for LC-MS/MS analysis and collected in inserts
SP:SAMPLEPREP_SUMMARY            	within LC glass vials. All samples were placed in the autosampler at the
SP:SAMPLEPREP_SUMMARY            	temperature set at 4℃ to proceed with the analysis by Q-TOF MS. A pooled QC
SP:SAMPLEPREP_SUMMARY            	sample was created to ensure analysis reproducibility by mixing 10 µL from each
SP:SAMPLEPREP_SUMMARY            	sample.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Mobile phases A (water with 0.1% formic acid) and B (acetonitrile with 0.1%
CH:CHROMATOGRAPHY_SUMMARY        	formic acid) were used with the following gradient elusion mode: 0 to 2 min, 1%
CH:CHROMATOGRAPHY_SUMMARY        	B; 2 to 17 min, 1–99% B; 17 to 20 min, 99% B; 20 to 20.1 min, 99–1% B; 20.1
CH:CHROMATOGRAPHY_SUMMARY        	to 30 min, 1% B. The flow rate was 0.25 mL/min from 0 to 20 min, 0.35 mL/min
CH:CHROMATOGRAPHY_SUMMARY        	from 20 min to 28.3 min, and 0.25 mL/min from 28.3 to 30 min. The sample
CH:CHROMATOGRAPHY_SUMMARY        	injection volume was 10 μl, and separation occurred on a Hamilton® Intensity
CH:CHROMATOGRAPHY_SUMMARY        	Solo 2 C18 column (2.1 × 100 mm, 1.8 µm) (Bruker Daltonik) at 35°C.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18 (100 × 2.1mm, 1.8um)
CH:SOLVENT_A                     	Water (0.1% Formic Acid)
CH:SOLVENT_B                     	ACN (0.1% Formic Acid)
CH:FLOW_GRADIENT                 	gradient elusion mode: 0 to 2 min, 1% B; 2 to 17 min, 1–99% B; 17 to 20 min,
CH:FLOW_GRADIENT                 	99% B; 20 to 20.1 min, 99–1% B; 20.1 to 30 min, 1% B.
CH:FLOW_RATE                     	0.25 mL/min from 0 to 20 min, 0.35 mL/min from 20 min to 28.3 min, and 0.25
CH:FLOW_RATE                     	mL/min from 28.3 to 30 min.
CH:COLUMN_TEMPERATURE            	35
#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                   	The ESI source conditions were set with a capillary voltage of 4500 V, drying
MS:MS_COMMENTS                   	gas flow rate of 10.0 l/min at 220°C, nebulizer pressure of 2.2 bar, and the
MS:MS_COMMENTS                   	End Plate offset at 500 V. Sodium formate (10 mM) was injected at the beginning
MS:MS_COMMENTS                   	of each sample run and used as a calibrant for internal calibration during data
MS:MS_COMMENTS                   	processing. The MS acquisition process consisted of two phases. First, an auto
MS:MS_COMMENTS                   	MS scan lasting from 0 to 0.3 minutes was utilized for calibrating sodium
MS:MS_COMMENTS                   	formate. The second phase encompassed auto MS/MS scanning with CID acquisition,
MS:MS_COMMENTS                   	including fragmentation, which extended from 0.3 to 30 minutes. Both acquisition
MS:MS_COMMENTS                   	phases were conducted in positive mode at a rate of 12 Hz. The automatic mass
MS:MS_COMMENTS                   	scan range within each run spanned from 50 to 1300 m/z, with a precursor ion
MS:MS_COMMENTS                   	width of ±0.5, a cycle time of 0.5 seconds, and a threshold of 400 counts.
MS:MS_COMMENTS                   	Active exclusion was initiated after three spectra and lifted after 0.2 minutes.
MS:MS_COMMENTS                   	For MS2 acquisition, a data-dependent acquisition (DDA) approach was employed,
MS:MS_COMMENTS                   	with collision energy settings varying between 100% and 250% and being set at 20
MS:MS_COMMENTS                   	eV. TRX-2101/RT-28-calibrants from Nova Medical Testing Inc. for the Bruker
MS:MS_COMMENTS                   	T-ReX LC-QTOF were injected before sample analysis to assess the column's
MS:MS_COMMENTS                   	performance, reversed-phase liquid chromatography (RPLC) separation, multipoint
MS:MS_COMMENTS                   	retention time calibration, and the mass spectrometer. Additionally,
MS:MS_COMMENTS                   	TRX-3112-R/MS Certified Human serum solution for Bruker T-ReX LC-QTOF (provided
MS:MS_COMMENTS                   	by Nova Medical Testing Inc.) was prepared from pooled human blood and
MS:MS_COMMENTS                   	administered before sample analysis to validate the performance of the LC-MS
MS:MS_COMMENTS                   	instruments. The analysis followed a randomized sequence order, commencing with
MS:MS_COMMENTS                   	five injections of solvent A (0.1% formic acid in deionized water) to facilitate
MS:MS_COMMENTS                   	apparatus equilibration. Subsequently, five injections of the pooled QC sample
MS:MS_COMMENTS                   	were carried out. Furthermore, one QC injection was conducted every (9-10
MS:MS_COMMENTS                   	samples) to assess the consistency of the analysis.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	1A1-01-10368	1A1-02-10369	1A2-01-10370	1A2-02-10371	1A3-01-10372	1A3-02-10373	1B1-01-10374	1B1-02-10375	1B2-01-10376	1B2-02-10377	1B3-01-10378	1B3-02-10379	2A1-01-10381	2A1-02-10382	2A2-01-10383	2A2-02-10384	2B1-01-10385	2B1-02-10386	2B2-01-10387	2B2-02-10388	2B3-01-10389	2B3-02-10390	3A1-01-10392	3A1-02-10393	3A2-01-10394	3A2-02-10395	3B1-01-10396	3B1-02-10397	3B2-01-10398	3B2-02-10399	3B3-01-10400	3B3-02-10401	4A1-01-10403	4A1-02-10404	4A2-01-10405	4A2-02-10406	4A4-01-10407	4A4-02-10408	4B1-01-10409	4B1-02-10410	4B2-01-10411	4B2-02-10412	4B3-01-10413	4B3-02-10414	5A1-01-10416	5A1-02-10417	5A2-01-10418	5A2-02-10419	5A3-01-10420	5A3-02-10421	5B1-01-10422	5B1-02-10423	5B2-01-10424	5B2-02-10425	5B3-01-10426	5B3-02-10427
Factors	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:Doxorubicin	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Doxorubicin + 5-fluorouracil	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Positive Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control	Treatment:Negative Control
(R)-Lipoic acid	1702	1216	2030	1216	1118	870	1038	1058	1000	1356	1154	1160	1080	960	1400	1434	864	1014	1180	1110	1274	1162	1528	2002	1328	764	1348	1056	1070	1280	972	658	1426	1278	1008	1138	866	730	1070	1284	1258	1306	1226	1630	1062	1266	974	1342	962	854	1608	1240	1316	1222	1464	1090
1-Methyladenosine	1022	968	0	1260	1134	732	0	1084	1050	1642	0	1070	644	670	822	1068	1264	1244	796	1160	1022	1082	1166	776	980	884	940	744	1100	1146	1100	1038	1128	856	1238	1090	1246	1490	886	1032	1362	1320	1060	678	802	592	954	0	1144	886	1206	1020	1242	1260	946	884
1-Methylguanine	930	806	692	784	502	578	892	914	524	618	1338	956	720	858	926	830	496	504	1104	1134	1634	1426	228	290	196	284	322	276	262	252	488	268	854	696	896	978	476	786	702	832	834	974	440	700	772	830	1876	1810	984	688	974	974	1370	962	1306	1432
2,5-Furandicarboxylic acid	450	846	666	630	752	776	728	558	600	468	690	524	522	250	314	280	398	374	670	622	676	684	258	330	470	580	518	438	314	444	396	492	392	452	710	552	430	412	1274	974	712	642	626	912	474	520	846	1038	766	518	512	612	580	520	930	800
2-Hydroxy-3-methylbutyric acid	1118	1152	1002	804	646	892	874	0	1080	652	940	1062	1032	1162	1330	1320	868	916	1566	2262	1242	1208	1264	1362	894	962	1054	892	872	858	736	0	0	944	812	1264	902	632	874	1310	1014	1456	1074	1260	1016	958	1084	982	812	884	1048	946	1014	986	774	1118
3-Hexenedioic acid	7546	9444	8962	8838	10410	10498	9064	8806	8918	8808	10320	7126	6022	5914	6362	6534	8240	6202	7580	7360	10120	8188	6784	5846	7064	6984	7080	7810	6144	7086	9020	8858	9286	7096	10544	11334	10056	11210	11392	9700	8554	7870	9716	11812	7786	7668	9326	8568	8566	8202	9610	8180	8684	8654	10234	9556
3-Methylindole	5992	7310	6822	7018	6212	6108	6842	6128	5146	5030	7378	5930	3674	4072	4086	4974	5758	5240	5340	5688	5566	5338	6594	4734	5948	7064	5232	5728	5646	5070	5488	6054	5738	5830	6336	6276	4746	4454	6296	5758	6924	6818	7542	7522	5652	5326	7306	7292	6372	6256	5630	5972	5420	5702	5396	5882
5'-Methylthioadenosine	2960	3220	3132	2340	3230	3002	2968	2998	4072	4016	3072	2364	2466	1984	1846	2130	1838	1808	2248	2192	2480	2604	5244	4792	2294	1856	3074	3274	2002	2162	1712	2218	2544	2350	4404	4150	5328	4974	8062	6940	2616	3232	3462	3580	5064	4356	4628	4836	5494	4712	3046	3028	6480	4616	6714	6060
5-Hydroxy-L-tryptophan	668	814	742	830	886	924	658	766	806	1132	1126	824	216	308	726	658	696	622	688	596	608	484	1030	1110	794	644	668	798	864	816	874	932	720	926	910	1070	486	590	1480	1442	728	778	806	708	1294	1528	1830	1606	1732	2174	712	694	1382	1560	874	976
5-Hydroxytryptophol	692	642	672	672	578	836	518	638	838	576	1068	948	720	536	1054	1706	854	594	1692	1892	1110	840	800	774	832	886	886	938	868	856	1036	1258	496	1046	862	638	672	420	1512	1230	852	648	842	916	642	744	806	592	912	964	578	768	542	538	668	832
8,11,14-Eicosatrienoic acid	1072	1092	1168	1026	1048	958	1178	826	1014	1014	812	1138	950	1180	956	1184	1210	1456	866	852	1696	868	1116	1178	930	1066	1418	864	1226	1484	1018	1102	970	1418	1152	890	1092	1068	100	1064	952	1098	870	868	1682	982	946	892	1146	852	1118	876	1084	586	916	202
Acetone	2036	1958	1742	2196	1712	1426	1732	970	1928	2134	1620	1484	1102	1596	1518	2166	1844	2090	2002	2078	1444	1580	2718	1642	1500	2744	1568	1288	1354	1494	1356	1972	1358	2058	1478	1930	1236	1494	1378	1664	1266	1746	1304	1734	1222	2194	1332	1774	1184	2182	1542	1132	2322	1172	988	2212
Adenine	716	750	1646	2782	962	960	1008	750	640	948	782	436	784	498	1120	1262	490	502	1014	878	912	538	1022	976	628	628	702	800	788	974	1014	1112	476	524	1918	1812	1220	1090	3878	3194	1090	806	1402	1558	2564	2404	2140	2104	1726	1896	858	640	1228	998	1236	1028
Adenosine	3236	540	0	0	0	0	0	6206	8722	3416	0	3038	5338	4334	1408	1372	1866	2086	206	3088	0	0	398	13594	780	0	4836	0	2206	1968	2784	3224	8608	11962	17640	4694	6020	1866	174	16156	4238	4288	1610	0	10662	10566	8358	9974	22246	21064	6974	7408	10674	9436	12618	29754
Adenosine monophosphate	536	928	1142	698	872	1144	826	1038	2178	3378	740	860	1236	878	792	582	578	140	680	836	746	1080	35606	35872	456	408	1952	2084	446	600	602	582	2476	2322	8570	14364	1130	1324	2286	3512	1024	816	1022	928	3312	3932	2466	1962	9380	7656	1304	1192	2208	2784	8360	8340
Allantoic acid	1472	1308	1240	1384	2778	2428	1112	1012	728	750	1220	754	1644	1810	2816	3484	2102	2096	3068	3138	1398	1184	942	1108	1304	1122	1398	1334	2678	2874	2176	2900	968	1144	1542	1886	1380	1880	2434	2370	1276	1430	1366	1130	2796	2276	2974	2890	1774	2532	842	766	2126	2590	2440	1516
Androstenedione	0	1084	1072	1130	920	840	946	880	1034	826	710	1194	928	1018	798	1144	1112	0	860	834	944	702	878	736	666	774	738	966	1304	734	778	1070	896	0	0	910	702	880	698	984	0	692	742	766	0	758	746	900	1026	290	722	822	1100	770	0	924
Anserine	366	736	698	538	346	376	420	428	302	388	786	750	690	512	1154	876	394	350	1510	1130	1022	940	590	284	368	0	496	676	0	0	88	0	386	574	1044	1132	542	408	466	534	788	916	468	508	768	712	1646	1348	770	640	398	602	646	480	1158	1266
Aspartame	7138	6678	5520	5788	4340	4276	3990	4832	4196	3646	4700	5024	4850	4874	3682	4062	4784	4186	6276	7892	4178	4686	5714	4584	4374	3918	4526	4468	4928	5146	5196	4788	3524	3474	4342	4234	3848	3572	4968	4362	5192	6092	6182	7412	4354	4692	5018	4848	4370	3874	3694	3988	4638	4236	5056	4494
Asymmetric dimethylarginine	932	1040	820	1194	1110	980	1164	830	1280	1156	1332	1028	870	930	806	670	1016	792	536	556	880	776	482	804	776	816	546	512	872	910	970	994	1060	878	870	1272	1704	1562	666	744	1000	1050	948	1064	662	786	720	854	1006	798	1304	1048	980	948	714	1146
Benzoic acid	1252	2752	0	2716	3582	0	3850	0	0	3560	250	0	0	2234	2822	2810	0	1832	1708	3714	0	1702	330	2758	2886	1260	2538	0	0	0	314	1376	3326	294	3726	2322	1288	5230	290	1728	230	0	3560	0	412	0	314	1286	1922	0	0	0	0	3152	3766	340
Betaine	1912	1986	2368	2260	1738	1840	2336	1580	2390	2312	2046	1544	2944	3268	1742	2674	2986	3332	2554	2326	1312	1952	2024	1622	1908	1480	2134	2328	1422	1322	1532	1740	2130	2392	2526	2822	2622	2834	5462	4866	4062	3066	2652	3474	3964	3106	3450	4144	3116	2930	1942	2244	2566	2416	2610	3706
Biotin	710	1132	946	758	1546	976	918	1316	1194	966	1042	956	968	892	1068	1096	1020	1112	1176	1298	1206	1150	1232	938	884	788	1016	1296	1238	1044	990	1166	978	1136	872	996	1106	1118	1500	826	1160	1238	970	1048	1048	1006	862	984	1022	1150	994	842	942	824	1016	1128
Chlorpheniramine	522	710	992	590	574	702	658	624	500	568	734	546	864	676	0	494	894	1222	896	870	280	0	674	520	566	524	674	774	734	570	810	1028	616	568	1040	990	710	822	1026	884	740	1104	956	1012	766	860	1082	1058	1226	1002	566	596	624	558	700	778
Cortexolone	2074	2666	6910	4750	10630	10450	1050	1544	4176	5004	10828	8026	2184	2906	21666	17756	668	490	11862	12776	14464	14656	9738	8968	8634	9276	4880	5760	8906	8980	12502	10674	1914	2086	9848	11048	4308	3354	328	284	6210	6684	7226	8116	756	700	6316	6452	9842	12112	926	1110	0	8612	11704	11798
Cysteamine	336	946	886	968	784	1048	1216	530	590	1264	730	598	666	514	800	732	434	334	610	526	1180	1032	2314	1342	732	742	816	1188	412	594	564	384	586	564	748	1816	662	1040	2582	1556	672	562	1362	1298	880	1002	930	858	968	1040	570	520	610	716	948	1048
Cytidine	1424	2842	0	2094	2602	2250	1610	2530	2746	3738	2012	2194	2298	2552	1856	1618	1778	1390	1250	1468	2492	2756	2408	1596	2382	2232	2146	1490	1692	2002	2690	2966	3836	2264	3338	3002	2982	5066	1778	1656	1994	1684	2908	4188	2648	2292	4330	4996	2938	2976	2530	3140	2864	4404	3630	2458
Cytosine	2032	1888	2134	2174	2112	1914	1630	2102	1988	3108	1952	2066	1770	1950	1828	2586	2004	1826	2742	2142	2838	3200	1918	2290	2292	1958	1806	1976	1678	1794	2138	2236	2306	1934	1982	2484	3298	3874	2870	1806	1550	1662	2638	2744	2666	2242	3352	2490	2224	2700	2494	2126	2328	2998	2796	3084
D-Glucurono-6,3-lactone	412	1760	2310	1784	2466	1700	1226	0	302	0	1612	596	490	306	396	0	492	466	1268	258	2014	1676	3850	2150	0	1390	546	2806	238	486	248	402	520	564	584	18106	514	1580	5456	642	456	412	1940	2524	232	0	458	452	520	388	222	0	394	510	1620	400
Dehydroascorbic acid	734	868	504	618	292	538	634	768	838	774	228	688	500	0	332	272	706	830	360	382	562	228	0	0	520	706	430	244	734	508	896	634	676	684	584	508	614	640	200	680	874	590	618	314	610	590	806	680	818	1130	780	890	684	1012	652	674
Deoxycytidine	304	564	720	716	662	940	764	658	738	1142	1408	504	454	582	582	0	378	226	454	670	494	684	490	640	554	534	604	836	410	430	562	568	0	780	614	696	714	1474	666	588	512	440	680	578	468	0	798	862	860	512	498	416	380	894	834	448
Diaminopimelic acid	1038	550	676	624	982	698	796	1070	870	844	930	0	234	458	588	248	742	610	378	422	230	0	510	394	542	550	360	544	612	546	904	696	386	276	688	490	352	800	792	1026	502	410	782	650	370	486	390	430	748	548	822	894	640	700	434	568
DL-2-aminooctanoic acid	7780	8620	14986	16970	8768	8356	12194	11338	10482	11064	4466	3900	7018	5680	5998	6270	10204	10484	8264	8758	9454	9266	8736	6994	7792	7844	8176	7816	5448	5476	10706	11490	10782	10724	11426	12150	18746	18836	20778	17000	14840	14880	18678	20658	9390	8526	13418	15268	16364	10918	14652	14926	11784	11296	16846	14874
Epinephrine	3118	0	2860	2788	3320	3030	3182	4700	2554	2058	2760	2356	2196	2236	576	962	3476	3270	1778	1926	2928	2626	1586	1378	2386	2848	1878	2016	2788	1758	2622	2532	3862	3618	2984	2956	2194	2696	1506	1164	2470	2074	2362	2178	2090	1674	1520	2188	2006	2812	3088	2976	2932	2558	2628	1880
Ethanolamine	820	1438	1094	1104	886	640	1088	1044	944	918	1490	762	1198	1052	528	628	732	626	1152	848	1156	1166	680	640	850	660	1040	740	808	680	638	816	672	938	1010	654	1090	1148	1066	1196	1182	862	730	798	868	842	900	652	946	816	968	796	890	862	906	910
Fructose 6-phosphate	336	798	590	436	470	398	770	604	458	516	370	604	0	0	348	0	366	540	328	0	502	428	522	662	382	480	352	336	636	428	410	394	896	850	834	806	974	552	1792	1518	0	586	538	452	504	690	958	1062	338	444	762	620	550	652	786	574
Gluconolactone	0	0	0	0	0	0	0	474	818	368	0	556	338	256	0	0	0	416	0	0	0	0	0	196	0	0	298	0	486	496	594	564	0	600	582	0	1024	0	0	2044	882	536	0	0	1574	1298	1818	1750	0	1180	560	670	1530	0	298	1222
Glutathione	914	652	730	596	654	554	588	868	704	724	462	926	446	502	476	360	456	580	276	360	548	770	424	392	690	384	546	552	600	422	684	624	840	840	804	746	516	630	616	564	508	646	782	686	720	550	874	996	840	858	780	592	0	766	674	966
Glycerophosphocholine	13314	14666	15524	18700	16556	16446	17710	12376	9562	11048	11968	10410	14328	13154	9532	9724	10430	11868	11452	11616	10264	11462	7492	12752	15376	13722	14682	14084	15500	15362	13840	9596	11846	11058	9614	9650	8986	11418	8098	7266	10756	10760	14998	14942	13872	12676	16572	11558	10224	11230	11462	9680	8710	9508	11588	11558
Guanine	206	490	1646	402	324	2438	358	366	570	588	480	440	160	0	0	0	316	282	180	0	810	0	460	480	0	166	0	798	0	0	138	284	742	524	1656	1530	774	966	626	668	218	456	362	1326	494	512	244	406	1356	1562	364	444	810	1042	2804	1818
Guanosine	2208	2270	724	2412	1450	950	1550	3212	2678	3156	1282	3374	2072	1946	628	714	3616	3758	0	178	220	310	0	0	0	0	544	0	520	348	1786	2040	3842	4294	3822	3432	3836	4088	866	2026	3658	3344	1592	446	1678	2054	1820	1738	3428	3052	3168	2990	3302	3994	3088	3998
Guanosine monophosphate	214	870	790	796	982	810	1030	472	620	1268	1218	316	0	246	238	358	268	196	550	390	772	666	1220	824	388	422	234	1008	0	280	262	208	952	670	4086	4480	1620	1796	2002	1086	686	0	874	922	730	842	506	350	2428	2156	674	688	1212	1384	5208	3446
Homocitrulline	588	830	926	1042	914	542	0	450	692	336	676	716	452	442	294	0	476	562	0	198	290	470	312	514	788	896	572	0	634	866	534	566	802	886	882	534	0	394	588	540	852	766	1026	770	606	416	818	998	418	304	398	352	540	988	524	418
Hydroxyindoleacetic acid	700	732	1260	772	654	658	514	948	792	0	896	712	784	702	934	1064	438	724	0	1100	946	810	0	1196	874	966	1038	806	902	1036	0	886	572	756	724	592	1544	1622	1990	1642	1510	1290	658	670	0	0	1618	1284	1138	0	622	572	0	862	1162	980
Hypoxanthine	42480	35998	15698	37582	26662	15046	22436	39538	67672	69554	28206	48562	36282	33010	36140	35528	36750	35098	5168	6648	8358	18020	14262	37262	5350	2670	29460	368	16116	16602	32960	32544	41190	43220	54166	50904	33072	28786	39580	74950	53948	52594	32944	9620	36746	38882	48908	49366	55456	56052	43382	45604	49140	48338	54336	62786
Indole	37578	37300	42870	39126	34672	35458	33638	34086	32340	31888	46490	38822	21554	21198	23576	22520	28684	30122	28008	31504	30546	29326	32524	27974	34972	35936	28956	31772	32128	33414	28778	32052	34272	32910	37320	37954	25278	27980	34308	33048	36000	37540	38440	40634	33138	34504	41352	38584	39718	36530	27778	30566	31740	30702	31122	29080
Indole-3-carboxylic acid	994	842	1106	1094	808	968	968	794	1058	672	1130	676	1388	1658	1414	1498	1502	1334	1026	1272	688	748	636	654	860	1236	1138	1064	1014	998	978	916	898	840	1066	1016	1010	1048	528	460	1096	1754	1326	1154	652	750	728	504	472	614	1034	756	682	520	970	610
Indoleacrylic acid	211834	221948	244176	225558	197874	200350	191652	187154	179126	184962	256812	205694	122692	125456	138914	136164	170716	172960	165664	183050	180058	177078	172080	152708	198082	196780	153768	171496	185696	190268	170722	179830	202456	185238	206578	207754	154758	149430	199364	171062	204108	208342	218928	235700	186802	193974	230994	200716	220118	196142	164498	165248	171898	178476	169070	175424
Indolelactic acid	720	670	790	774	650	716	624	712	478	724	762	586	858	648	706	794	630	482	928	1066	1128	1362	810	600	614	770	696	1008	1340	966	480	582	460	526	598	0	772	504	608	534	548	718	496	470	638	460	502	578	0	598	610	602	662	728	470	568
Inosine	18018	12730	7220	17478	10852	4198	10446	17384	29956	24124	11108	21400	13832	12914	13264	12386	15482	14508	2086	2382	1600	5024	3164	11576	2234	1336	7936	450	7624	8336	12482	13522	19440	18028	22898	21098	13330	11306	10348	23848	20758	22298	14552	5328	14372	15444	20598	20388	23180	22662	17804	19466	21776	20306	23810	25960
Isovalerylcarnitine	12228	14466	17308	14926	13512	10220	9164	9680	7664	8750	12200	9624	10230	12422	11786	12830	6024	7016	12810	14472	14734	13794	8742	7514	8560	9144	10684	13172	14768	18008	10542	13616	6436	6966	14014	14376	11832	11740	22490	21250	17564	15672	11442	14062	9308	9486	14566	15512	8568	9658	9826	10264	10808	9200	14054	15032
Kynurenic acid	980	838	998	816	790	794	700	390	438	570	368	222	364	374	390	310	408	492	314	396	400	416	366	284	274	380	342	424	930	664	262	402	344	316	470	326	770	744	964	784	652	938	888	852	0	394	346	376	452	538	636	456	236	228	438	392
L-Acetylcarnitine	108178	136736	133376	124234	144500	153566	124858	136246	110842	132474	148428	120578	96030	94230	89456	92986	110044	92228	97230	102470	127784	129956	100206	96368	96890	98066	99204	112188	88552	93964	124616	129820	120170	112168	146544	149492	148472	161182	165836	137658	115504	114234	164026	180962	103784	103498	146180	126348	113166	114694	120506	118624	123296	126834	172946	143340
L-Arginine	5392	5838	6038	5380	770	1104	4536	4486	3466	4472	3766	4794	9592	8292	654	942	3786	3454	994	1150	7710	8942	7662	5730	4622	6772	7776	7510	1862	2290	652	538	4698	3182	1956	1434	3286	3430	0	0	4998	6060	3370	3634	0	0	0	0	0	362	3096	4320	318	380	760	1178
L-Carnitine	22476	17958	13402	18492	22436	15772	17378	21990	14602	13434	17350	14970	14164	14944	10008	10042	19012	18308	12150	13476	15718	19346	11408	11644	17428	18794	14044	19194	12250	13512	12134	15480	22482	28048	21708	19546	20814	19218	13414	13244	10200	10358	13688	16606	19924	18652	16440	15146	13162	13116	21084	16618	13840	15198	18784	14974
L-Fucose	1248	1226	1488	1050	972	1258	1690	1234	872	1054	1678	1220	1224	1136	1594	1736	846	688	2598	1672	3146	2508	586	504	438	322	366	618	0	0	0	198	1366	1400	1734	1844	988	1178	1270	1706	1738	1978	894	852	1244	1034	2620	2860	1158	1358	1842	2264	2396	1822	1972	1888
L-Kynurenine	602	292	700	974	464	622	674	470	782	842	664	590	784	714	0	1052	314	472	934	706	0	778	1068	554	826	0	980	578	814	906	666	290	854	748	390	464	1420	1116	1418	1282	1180	1374	558	672	876	798	1418	1494	0	1164	498	310	0	550	810	656
L-Leucine	6012	2600	172	2612	2730	392	1440	3782	4658	3690	3250	5378	5204	4906	5352	4334	4598	4726	3222	6936	0	2650	0	4090	2834	2210	4696	132	5524	6094	4862	4628	4754	4692	5522	3268	4224	2502	1046	5928	5978	6634	3642	1130	4276	4392	4884	5296	4708	4120	5136	4732	4084	3906	4834	3922
L-Methionine	2118	3554	3088	2760	2216	2212	2612	2348	2474	3414	3544	2408	1972	1826	1182	1318	2504	2158	1888	2134	2538	3024	1650	1786	1876	2372	2010	1396	1380	1344	1976	1784	1914	1696	2452	2086	2366	2456	1738	2404	2600	1888	2918	2022	1738	2240	2344	2006	2288	2100	1642	1920	2252	2864	2000	1578
L-Norleucine	1660	1708	1896	1734	1518	1706	1268	1340	1460	1782	1690	1164	974	1164	1040	1084	1824	1242	1560	1454	1300	870	1294	1112	1364	1120	1102	866	1558	1626	1274	1542	974	1372	1334	1988	1824	1408	1892	1996	2138	1940	1674	2284	1550	1306	2218	1664	1388	1708	1080	1136	1266	1490	1326	1434
L-Phenylalanine	18272	18592	19626	17538	14012	14346	12990	14608	12996	14824	16408	16026	22706	23682	26888	27752	16696	18258	30984	30836	24120	24286	23772	26038	19036	19658	22828	18020	20684	17408	16520	19342	17624	15392	18504	22122	13628	13056	20636	17960	20576	20936	18848	18168	15616	14266	18212	17716	12592	14968	19158	17846	16660	15378	17202	18644
L-Tryptophan	45754	45768	54308	46860	42218	42740	41604	40570	38938	41392	51040	40558	27516	26488	29042	27834	36534	36348	37412	38788	38944	36028	37306	33690	40744	40934	34964	38860	39270	40318	36672	36016	42534	40154	47072	44578	32310	33572	36834	37874	43934	43942	42338	50564	37824	42086	46016	44970	45328	43192	34502	35770	39558	36092	38442	36574
Levoglucosan	1852	1898	2246	2306	2078	2318	1992	1806	2072	2358	2246	1986	890	884	806	602	1400	1338	686	874	1332	1314	852	1108	1298	1326	858	1008	1942	1780	1960	1594	2742	2666	2432	2298	1470	1696	3020	3046	2424	1628	2236	2766	2032	2274	3260	3394	2126	1806	1676	1686	1892	2080	1980	1762
Levulinic acid	12006	11080	13668	12608	10732	11850	11060	10650	10198	10392	13744	11608	7066	7182	7418	6858	10434	9134	9564	9372	10222	9348	9626	8458	11248	10838	9038	9760	9936	10196	9736	10396	11368	10492	10000	11608	8744	7606	11104	10450	11726	12122	11744	12810	11736	11310	12034	12382	11776	12088	10434	9252	9624	10232	9944	9230
m-Coumaric acid	12196	1662	0	1196	272	0	230	9062	7716	3948	0	8752	3614	3342	3134	2980	3796	5268	1320	2638	0	0	0	2628	2366	0	2842	0	5906	5632	6356	5928	7582	8282	4256	3620	8088	3178	0	6958	11726	17340	2628	0	8044	7874	9474	9638	8334	8124	9450	10278	9062	8568	3136	8338
Methylmalonic acid	1266	0	1100	0	0	0	0	1724	2016	2150	0	1748	754	708	1150	0	896	0	0	0	0	0	2158	2648	218	0	1248	0	948	888	910	1240	1488	1354	2374	1848	1482	0	2586	2402	1726	1974	1612	0	1584	1224	1650	1838	1432	1606	1916	1546	1590	1348	1664	1968
N-Acetyl-L-phenylalanine	0	268	460	556	590	694	632	542	1368	1038	1480	1184	0	358	528	606	586	440	0	0	350	288	1098	1392	0	224	676	486	428	318	662	0	976	950	704	858	788	626	1736	1768	774	634	678	804	1006	962	676	644	1082	1082	878	1022	456	0	766	958
N-Methyl-a-aminoisobutyric acid	3508	3740	3502	3624	3806	2524	2572	2734	2548	3018	2880	2646	2112	2546	2766	3284	1990	2932	2896	3026	2634	2672	3060	3192	2710	2776	3910	2690	3264	3788	2634	3032	2256	2286	3610	3808	3330	2646	6128	6752	2784	3826	3426	3258	3298	3666	3828	4324	2924	2510	2884	2908	3410	3172	3486	2924
Naproxen	790	1270	820	1022	1026	980	1070	888	934	1014	1184	1288	1642	1276	1164	1048	1184	948	1228	1410	2064	1836	1174	1072	828	810	922	982	874	1018	996	1138	978	818	1024	1572	910	1096	0	0	940	1170	1172	1114	970	1112	1196	958	1532	920	470	644	1476	1512	1158	1036
Niacinamide	2118	1942	1778	1866	2304	2162	2176	2176	2962	2986	1380	1850	2390	2506	3358	3656	2592	1732	2236	2710	2456	3684	5756	7554	2112	1478	4294	2718	1676	1954	1844	2184	2818	2478	3626	3792	2834	2384	6972	6550	2836	2524	2828	0	5176	6094	5144	4648	3728	3678	2464	3106	3018	3898	2824	2966
o-Tyrosine	1592	1560	1286	1468	1120	1160	1086	984	928	1006	974	1146	522	466	1006	676	804	852	706	666	1128	1024	920	966	748	790	594	778	884	968	798	898	828	592	940	1240	1172	984	1136	920	1304	1766	1442	1326	838	804	1378	1210	1140	918	732	886	1132	978	948	1082
Ornithine	1626	1152	1350	1402	1304	1524	1322	1244	1042	1084	1148	774	690	602	848	932	508	570	920	602	670	586	422	624	602	542	680	554	678	500	404	346	558	352	412	316	410	508	1106	374	414	434	512	490	346	238	604	332	390	408	418	356	408	256	410	534
Pantothenic acid	12116	11260	11496	9326	11360	9878	8170	9950	8234	7418	10726	7788	6976	6494	8476	8486	6020	6422	10468	8462	14358	14722	7098	7966	6166	6436	6118	6710	5914	5578	6020	6668	7718	7094	10642	11452	8546	7786	9790	9428	8306	10724	9876	8738	6140	6474	9246	10038	8042	8226	10420	8266	9932	9078	10750	8582
Phenol	1424	0	0	0	0	0	0	1096	1428	0	0	0	826	0	530	0	908	692	0	492	0	0	0	248	274	0	0	0	586	620	816	896	1250	864	0	372	984	454	0	0	1424	1142	0	0	752	1010	1370	1556	864	698	1068	1168	966	1026	0	1216
Pyridine	1120	1604	2298	1490	1912	2164	1456	1346	1066	1416	1828	1484	1208	942	2306	2124	1116	806	1296	1530	3984	3520	7596	4686	984	1416	2006	2540	802	1006	978	1032	1266	1138	1792	4504	1132	1710	7920	4124	1162	1130	3306	3942	2218	2376	2530	3056	1598	2308	1200	1576	1482	1796	1912	1360
Pyrrolidonecarboxylic acid	796	714	1294	718	600	624	1244	464	750	826	750	926	658	524	788	602	640	1062	642	632	436	302	1008	1230	380	450	794	366	614	490	940	822	790	874	994	1114	1036	716	1264	1416	912	768	1006	1170	1394	1138	1226	1738	1054	1326	746	708	1176	1150	1198	1100
Saccharopine	2430	2098	2268	1908	2234	2154	1794	1706	1912	1818	1990	2326	1508	1460	1426	1416	1452	1494	1366	1644	1358	1276	1346	1246	1474	1542	1318	1306	1368	1564	1318	1386	1456	1228	1316	1462	1234	1128	1592	1626	1432	1054	1770	1368	1356	1348	1366	988	1490	1060	1458	1160	0	1200	1102	1100
Scopolamine	526	924	1054	768	800	698	726	486	616	1068	1084	556	456	184	100	0	694	268	536	430	0	592	590	464	526	602	350	366	566	618	308	572	360	368	588	742	704	1204	380	348	248	164	1034	958	504	428	474	350	536	454	454	492	392	778	606	302
Serotonin	3378	2650	1982	2868	2082	1516	1874	3148	2514	2304	1680	2908	1902	1908	864	844	2266	2746	550	604	376	494	188	428	1366	1334	308	162	2326	3668	2988	2956	2986	2946	2956	2536	2672	2902	1854	3292	3154	3232	4034	1720	2912	2346	3558	3264	2860	2512	3256	2922	3118	3144	3452	3332
Spermine	3986	4544	6020	4908	5162	5710	3890	4002	5342	3988	2896	1690	4938	4946	10952	12950	2086	2154	5586	5176	5952	5164	2126	2050	3104	2672	4044	3782	2446	2928	1924	2106	2204	1760	4414	4620	6824	7036	20508	17496	3528	3326	4140	4084	13664	12416	14256	12360	8312	8112	3768	4082	4366	5104	9700	6164
Sphinganine	12862	13702	16438	16076	5680	6106	15360	16952	18338	15812	21702	14088	25260	27024	11270	12858	33110	25870	36690	37292	76242	71644	3516	2632	2126	2238	3618	4652	1048	1224	970	1190	11194	10092	7502	8392	4334	3974	10604	7804	11892	12718	12164	14338	5944	4722	9586	8644	13644	11984	6454	7114	8696	9330	11764	12942
Sphingosine	6006	5726	7710	6344	5840	7244	5842	5680	5376	5448	4688	4080	6934	5660	5458	5524	4396	4596	3216	3080	8322	7640	20208	16540	2734	3308	4240	4084	6098	6186	2436	2640	4716	5022	6876	6682	18136	17538	12920	11446	11854	10120	11588	10944	7096	7294	8838	8106	4598	4782	4592	4250	3244	2524	6070	6274
Succinylacetone	2372	2068	1020	2122	1290	654	1084	1782	1220	1780	0	1492	1274	844	368	416	1250	1592	0	0	0	0	0	0	596	616	0	0	1452	1830	2292	2546	1826	2144	1658	1650	2212	2368	928	2124	2026	2130	2690	952	1456	1694	2376	2164	1436	1686	1970	2048	1796	1888	1546	1974
Taurine	422	556	760	494	1000	516	648	676	786	926	526	434	358	584	450	870	360	526	428	444	1212	1234	650	698	346	290	554	628	450	572	580	516	584	618	788	700	620	578	1270	1562	916	868	636	828	866	676	1052	890	798	974	806	596	970	848	828	1042
Taurocholic acid	0	0	0	0	224	314	0	0	184	172	0	0	0	0	0	0	1852	1870	0	0	0	0	0	0	276	360	0	480	724	0	64956	67874	0	846	52822	49272	0	858	5340	5644	222	362	342	434	1840	1422	32878	27862	37178	36464	198	302	0	0	75200	0
Trimethylamine	10036	13572	21360	12592	13964	15684	13124	14360	11474	15906	15710	11888	8646	7800	8408	8918	10258	9352	9006	9544	18302	12444	10176	10396	9220	9942	9236	10858	8544	9210	13066	11902	14090	10492	14310	15136	17206	16692	19756	14996	10326	12562	16304	18784	10198	10210	14734	15458	12766	12064	12754	12998	11936	12910	21332	15646
Tryptophanol	1044	990	1212	1222	906	120	1178	1348	540	510	934	1276	1006	1130	368	0	1540	1160	0	224	0	0	0	0	512	604	0	0	804	630	1198	1366	1098	1106	910	890	1492	1458	178	242	1150	984	1672	0	972	966	576	754	780	560	1302	1502	622	756	0	974
Urea	1912	2222	2268	2142	2596	2628	2136	2238	1426	2612	2172	1594	1584	1574	1468	1798	1784	1460	2048	2016	3054	2588	1816	2020	1876	2158	1750	1870	1806	1828	2666	1972	1602	1598	2468	2464	1714	1814	2486	2410	1946	1822	2262	2618	1726	1510	3608	1918	1660	1794	1852	2178	1164	1760	1812	2010
Uric acid	29182	30140	7236	0	22882	2344	0	20984	17310	16042	124	23756	17108	16930	23862	22070	17766	18500	35126	38052	0	20380	2466	10744	30744	0	18872	0	17494	17222	21058	20974	17664	16086	31088	22516	24044	24672	2280	11004	31718	33484	34636	0	10654	11202	12830	12508	11502	10654	23706	23076	15482	13622	27942	22992
Uridine	1234	1034	1198	0	1138	1166	1410	1344	1140	1300	1562	1054	1186	1196	1094	1752	1502	1212	1066	1536	1302	1372	1084	1452	1088	998	1012	1146	1114	934	940	1304	1116	1430	1084	1190	1172	914	1184	1002	1414	1214	1170	1132	1648	1014	0	1166	996	1248	1232	1320	1096	1184	1148	1446
Urocanic acid	850	748	1074	1020	950	604	594	550	922	1068	714	764	1330	1042	846	880	708	714	668	696	948	908	980	948	716	662	1150	1590	702	634	396	406	866	1052	610	760	1584	1852	744	730	1672	1338	608	748	568	750	964	910	604	674	1006	954	680	584	2008	1240
Xanthine	800	798	2486	2522	1480	1234	616	728	1236	988	1396	1254	328	518	628	656	474	396	914	660	588	704	1562	1558	534	700	774	510	636	630	772	758	1166	926	5160	5350	1012	1004	3302	4144	1586	1764	2804	2996	1524	1076	1912	1634	1216	1168	1474	1180	780	878	2216	2274
Xanthosine	574	998	2256	1860	1240	1228	546	532	866	908	1732	1142	302	350	550	548	276	198	920	846	658	586	1436	1662	666	712	728	424	752	746	918	806	1066	854	4926	4962	562	760	2694	3174	1504	1502	2288	1812	1040	938	2328	1506	716	1020	1970	1418	858	670	2010	2380
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Molecular Formula	RT [min]	m/z meas.	M meas.	MS/MS
(R)-Lipoic acid	C8H14O2S2	0.86	207.05075	206.04347	FALSE
1-Methyladenosine	C11H15N5O4	2.1	282.11974	281.11247	TRUE
1-Methylguanine	C6H7N5O	7.28	166.07758	165.07031	TRUE
2,5-Furandicarboxylic acid	C6H4O5	1.49	157.01097	156.00369	TRUE
2-Hydroxy-3-methylbutyric acid	C5H10O3	5.01	119.07248	118.0652	FALSE
3-Hexenedioic acid	C6H8O4	1.7	145.04954	144.04227	TRUE
3-Methylindole	C9H9N	5.89	132.08075	131.07347	TRUE
5'-Methylthioadenosine	C11H15N5O3S	5.75	298.09687	297.0896	TRUE
5-Hydroxy-L-tryptophan	C11H12N2O3	5.28	221.09212	220.08485	TRUE
5-Hydroxytryptophol	C10H11NO2	6	178.08654	177.07927	TRUE
8,11,14-Eicosatrienoic acid	C20H34O2	0.3	307.261	306.25372	FALSE
Acetone	C3H6O	0.31	59.04926	58.04199	TRUE
Adenine	C5H5N5	5.1	136.06166	135.05438	TRUE
Adenosine	C10H13N5O4	4.49	268.10397	267.09669	TRUE
Adenosine monophosphate	C10H14N5O7P	2	348.07022	347.06294	TRUE
Allantoic acid	C4H8N4O4	0.85	177.06115	176.05387	TRUE
Androstenedione	C19H26O2	20.92	287.19833	286.19105	FALSE
Anserine	C10H16N4O3	11.11	241.13359	240.12631	TRUE
Aspartame	C14H18N2O5	6.34	295.129	294.12172	TRUE
Asymmetric dimethylarginine	C8H18N4O2	1.33	203.15054	202.14327	FALSE
Benzoic acid	C7H6O2	2.45	123.04411	122.03684	TRUE
Betaine	C5H11NO2	1.16	118.0863	117.07903	TRUE
Biotin	C10H16N2O3S	0.3	245.09957	244.09229	FALSE
Chlorpheniramine	C16H19ClN2	12.23	275.12567	274.11839	TRUE
Cortexolone	C21H30O4	10.61	347.22196	346.21476	TRUE
Cysteamine	C2H7NS	2.09	78.0341	77.02682	FALSE
Cytidine	C9H13N3O5	1.59	244.09291	243.08564	TRUE
Cytosine	C4H5N3O	1.65	112.05041	111.04314	TRUE
D-Glucurono-6,3-lactone	C6H8O6	2.02	177.0333	176.02602	FALSE
Dehydroascorbic acid	C6H6O6	2.15	175.02348	174.01621	TRUE
Deoxycytidine	C9H13N3O4	2.04	228.09786	227.09059	TRUE
Diaminopimelic acid	C7H14N2O4	13.64	191.10671	190.09943	TRUE
DL-2-aminooctanoic acid	C8H17NO2	1.51	160.13333	159.12605	TRUE
Epinephrine	C9H13NO3	1.06	184.09458	183.0873	TRUE
Ethanolamine	C2H7NO	14.48	62.06018	61.0529	TRUE
Fructose 6-phosphate	C6H13O9P	1.33	261.03697	260.02969	TRUE
Gluconolactone	C6H10O6	3.33	179.04855	178.04128	TRUE
Glutathione	C10H17N3O6S	5.25	308.08591	307.07864	TRUE
Glycerophosphocholine	C8H20NO6P	0.94	280.0922	257.10304	TRUE
Guanine	C5H5N5O	2.09	152.05662	151.04935	TRUE
Guanosine	C10H13N5O5	4.7	284.09898	283.0917	TRUE
Guanosine monophosphate	C10H14N5O8P	2.07	364.06441	363.05714	TRUE
Homocitrulline	C7H15N3O3	2.07	190.11873	189.11146	FALSE
Hydroxyindoleacetic acid	C10H9NO3	4.94	192.06553	191.05826	TRUE
Hypoxanthine	C5H4N4O	4.7	137.04577	136.03845	TRUE
Indole	C8H7N	5.88	118.06497	117.05898	TRUE
Indole-3-carboxylic acid	C9H7NO2	1.46	162.05037	161.04309	FALSE
Indoleacrylic acid	C11H9NO2	5.87	188.07063	187.06338	TRUE
Indolelactic acid	C11H11NO3	8.22	206.08113	205.07385	TRUE
Inosine	C10H12N4O5	4.7	269.08805	268.08078	TRUE
Isovalerylcarnitine	C12H23NO4	6.24	246.17012	245.16285	TRUE
Kynurenic acid	C10H7NO3	6.47	190.05013	189.04285	TRUE
L-Acetylcarnitine	C9H17NO4	1.69	204.1231	203.11583	TRUE
L-Arginine	C6H14N4O2	1.11	175.11913	174.11186	TRUE
L-Carnitine	C7H15NO3	1.1	162.1126	161.10532	TRUE
L-Fucose	C6H12O5	7.28	165.06996	164.06269	TRUE
L-Kynurenine	C10H12N2O3	4.92	209.09224	208.08496	TRUE
L-Leucine	C6H13NO2	2.69	132.10186	131.09459	TRUE
L-Methionine	C5H11NO2S	2.08	150.0583	149.05102	TRUE
L-Norleucine	C6H13NO2	6.03	132.1019	131.09462	TRUE
L-Phenylalanine	C9H11NO2	5	166.08628	165.079	TRUE
L-Tryptophan	C11H12N2O2	5.86	205.09726	204.08998	TRUE
Levoglucosan	C6H10O5	1.27	163.06019	162.05291	TRUE
Levulinic acid	C5H8O3	5.88	117.05718	116.0499	TRUE
m-Coumaric acid	C9H8O3	2.86	165.05463	164.04737	TRUE
Methylmalonic acid	C4H6O4	2.28	119.03512	118.02784	TRUE
N-Acetyl-L-phenylalanine	C11H13NO3	5.38	208.09107	207.0838	TRUE
N-Methyl-a-aminoisobutyric acid	C5H11NO2	1.46	118.0862	117.07893	TRUE
Naproxen	C14H14O3	2.02	231.09788	230.0906	TRUE
Niacinamide	C6H6N2O	2.07	123.05524	122.04796	TRUE
o-Tyrosine	C9H11NO3	5.34	182.08095	181.07368	FALSE
Ornithine	C5H12N2O2	16.86	133.10123	132.09395	FALSE
Pantothenic acid	C9H17NO5	5.44	220.11803	219.11075	TRUE
Phenol	C6H6O	2.86	95.04907	94.04179	TRUE
Pyridine	C5H5N	2.07	80.04967	79.04239	TRUE
Pyrrolidonecarboxylic acid	C5H7NO3	4.92	130.04992	129.04264	TRUE
Saccharopine	C11H20N2O6	14.83	277.13512	276.12785	TRUE
Scopolamine	C17H21NO4	2.03	304.15037	303.14309	FALSE
Serotonin	C10H12N2O	4.7	177.10241	176.09513	TRUE
Spermine	C10H26N4	0.8	203.2232	202.21592	TRUE
Sphinganine	C18H39NO2	11.13	302.30558	301.2983	TRUE
Sphingosine	C18H37NO2	11.57	282.27934	299.28268	TRUE
Succinylacetone	C7H10O4	4.7	159.06791	158.06063	FALSE
Taurine	C2H7NO3S	1.26	126.02188	125.0146	TRUE
Taurocholic acid	C26H45NO7S	11.16	516.29969	515.29225	TRUE
Trimethylamine	C3H9N	1.7	60.0809	59.07362	TRUE
Tryptophanol	C10H11NO	4.9	162.09121	161.08394	TRUE
Urea	CH4N2O	1.2	61.03977	60.03249	TRUE
Uric acid	C5H4N4O3	2.12	169.03569	168.02841	TRUE
Uridine	C9H12N2O6	12.52	245.07858	244.0713	TRUE
Urocanic acid	C6H6N2O2	2	139.05015	138.04287	TRUE
Xanthine	C5H4N4O2	4.98	153.04073	152.03346	TRUE
Xanthosine	C10H12N4O6	5	285.08323	284.07595	TRUE
METABOLITES_END
#END