#METABOLOMICS WORKBENCH SIMR_Core_Facility_20240513_065019 DATATRACK_ID:4837 STUDY_ID:ST003201 ANALYSIS_ID:AN005251 PROJECT_ID:PR001995
VERSION             	1
CREATED_ON             	May 13, 2024, 7:43 am
#PROJECT
PR:PROJECT_TITLE                 	Molecular signatures of xenograft colon cancer models treated with topotecan: A
PR:PROJECT_TITLE                 	Mass Spectrometry-Based Study
PR:PROJECT_SUMMARY               	Prostate cancer poses a significant health risk, ranking as the second most
PR:PROJECT_SUMMARY               	common cancer among men in the United States. However, the effectiveness of
PR:PROJECT_SUMMARY               	current anti-prostate cancer drugs is limited due to increasing drug resistance
PR:PROJECT_SUMMARY               	and side effects. Consequently, there is a pressing need to develop new
PR:PROJECT_SUMMARY               	compounds and identify novel drug targets that can surpass these limitations.
PR:PROJECT_SUMMARY               	Due to their targeted mechanism, DNA minor groove binders (MGBs) are becoming
PR:PROJECT_SUMMARY               	more popular as a relatively safe and effective alternative. In our research, we
PR:PROJECT_SUMMARY               	employed multi-omics techniques to investigate the mechanism of action of a
PR:PROJECT_SUMMARY               	novel MGB compound (MGB4) through LC-MS/MS-based untargeted metabolomics
PR:PROJECT_SUMMARY               	combined with discovery proteomics analysis performed on LNCaP cells, which were
PR:PROJECT_SUMMARY               	treated with MGB4, doxorubicin, or a combination of both compounds. Through a
PR:PROJECT_SUMMARY               	one-way ANOVA test with a significance level of p-value < 0.05, we identified 99
PR:PROJECT_SUMMARY               	metabolites and 1143 proteins associated with the treatments. Our findings
PR:PROJECT_SUMMARY               	indicate that treating LNCaP cells with doxorubicin or the MGB4 lead compound
PR:PROJECT_SUMMARY               	yielded similar effects, albeit not identical, on the cells. Both compounds
PR:PROJECT_SUMMARY               	deactivated the translation pathway in the cells. Furthermore, we observed
PR:PROJECT_SUMMARY               	alterations in sphingolipid and amino acid metabolic pathways, potentially
PR:PROJECT_SUMMARY               	contributing to the suppression of prostate cancer cell proliferation and
PR:PROJECT_SUMMARY               	division. Additionally, doxorubicin and combined treatments resulted in reduced
PR:PROJECT_SUMMARY               	metabolism of spermine and spermidine, likely stemming from decreased protein
PR:PROJECT_SUMMARY               	synthesis of key enzymes involved in their pathways. Moreover, the combined
PR:PROJECT_SUMMARY               	treatment exhibited a synergistic interaction between the two compounds, leading
PR:PROJECT_SUMMARY               	to altered purine metabolism and a more pronounced reduction in metabolite
PR:PROJECT_SUMMARY               	abundance compared to individual treatments. Overall, our study demonstrates the
PR:PROJECT_SUMMARY               	robustness of the multi-omics approach in elucidating the mechanism of action of
PR:PROJECT_SUMMARY               	promising drug candidates. It also suggests that MGB4 shows potential as a
PR:PROJECT_SUMMARY               	candidate for prostate cancer treatment.
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                   	Molecular signatures of xenograft colon cancer models treated with topotecan: A
ST:STUDY_TITLE                   	Mass Spectrometry-Based Study
ST:STUDY_SUMMARY                 	Colorectal cancer (CRC) is one of the most common cancers worldwide. Despite
ST:STUDY_SUMMARY                 	improvement in standardized screening methods and the development of promising
ST:STUDY_SUMMARY                 	therapies, the 5-year survival rates are as low as 10% in the metastatic
ST:STUDY_SUMMARY                 	setting. Metabolomics, the study of metabolites on a large scale, has provided
ST:STUDY_SUMMARY                 	new insight into disease diagnosis and biomarkers identification. We chose
ST:STUDY_SUMMARY                 	topotecan as an anti-cancer drug in this context because, as far as we know,
ST:STUDY_SUMMARY                 	there are no studies examining the effect of this anti-cancer drug on metabolic
ST:STUDY_SUMMARY                 	alterations in CRC. In this study, untargeted metabolomic analysis study was
ST:STUDY_SUMMARY                 	performed to compare between four animal groups; HCT-116 xenograft models
ST:STUDY_SUMMARY                 	treated with topotecan, untreated HCT-116 xenograft models (vehicle controls),
ST:STUDY_SUMMARY                 	positive controls, and negative controls, using UHPLC-ESIQTOF-MS platform. One
ST:STUDY_SUMMARY                 	way ANOVA analysis discovered 53 statistically significant metabolites among all
ST:STUDY_SUMMARY                 	four groups (p <0.05). T-test revealed that 15 metabolites were statistically
ST:STUDY_SUMMARY                 	significant among vehicle controls and negative controls. Also, 20 metabolites
ST:STUDY_SUMMARY                 	were statistically significant among the potential respondersto topotecan and
ST:STUDY_SUMMARY                 	the vehicle controls. In addition, only 1 metabolite was statistically
ST:STUDY_SUMMARY                 	significant among the positive and negative control. Ultimately, by analyzing
ST:STUDY_SUMMARY                 	metabolomic profiles, our findings can create a map that can be utilized to
ST:STUDY_SUMMARY                 	assess the anticancer activity of topotecan in CRC. More studies with larger
ST:STUDY_SUMMARY                 	number of models are needed to verify the implication of the significantly
ST:STUDY_SUMMARY                 	altered metabolites and metabolic pathways in diagnosing and treating CRC.
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:PHONE                         	+971 6 5057656
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Male
#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           	-	C1A1-01-8800	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C1A1-01-8800.d
SUBJECT_SAMPLE_FACTORS           	-	C1A1-02-8801	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C1A1-02-8801.d
SUBJECT_SAMPLE_FACTORS           	-	C1A2-01-8802	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C1A2-01-8802.d
SUBJECT_SAMPLE_FACTORS           	-	C1A2-02-8803	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C1A2-02-8803.d
SUBJECT_SAMPLE_FACTORS           	-	C1A3-01-8804	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C1A3-01-8804.d
SUBJECT_SAMPLE_FACTORS           	-	C1A3-02-8805	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C1A3-02-8805.d
SUBJECT_SAMPLE_FACTORS           	-	C2A1-01-8806	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C2A1-01-8806.d
SUBJECT_SAMPLE_FACTORS           	-	C2A1-02-8807	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C2A1-02-8807.d
SUBJECT_SAMPLE_FACTORS           	-	C2A2-01-8808	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C2A2-01-8808.d
SUBJECT_SAMPLE_FACTORS           	-	C2A2-02-8809	Sample source:Serum | Group:Vehicle Control	RAW_FILE_NAME=C2A2-02-8809.d
SUBJECT_SAMPLE_FACTORS           	-	C3A2-01-8812	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C3A2-01-8812.d
SUBJECT_SAMPLE_FACTORS           	-	C3A2-02-8813	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C3A2-02-8813.d
SUBJECT_SAMPLE_FACTORS           	-	C3A4-01-8817	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C3A4-01-8817.d
SUBJECT_SAMPLE_FACTORS           	-	C3A4-02-8818	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C3A4-02-8818.d
SUBJECT_SAMPLE_FACTORS           	-	C4A1-02-8820	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C4A1-02-8820.d
SUBJECT_SAMPLE_FACTORS           	-	C4A2-01-8821	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C4A2-01-8821.d
SUBJECT_SAMPLE_FACTORS           	-	C4A3-01-8823	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C4A3-01-8823.d
SUBJECT_SAMPLE_FACTORS           	-	C4A3-02-8824	Sample source:Serum | Group:Responders	RAW_FILE_NAME=C4A3-02-8824.d
SUBJECT_SAMPLE_FACTORS           	-	C5A1-01-8825	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A1-01-8825.d
SUBJECT_SAMPLE_FACTORS           	-	C5A1-02-8826	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A1-02-8826.d
SUBJECT_SAMPLE_FACTORS           	-	C5A2-01-8827	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A2-01-8827.d
SUBJECT_SAMPLE_FACTORS           	-	C5A2-02-8828	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A2-02-8828.d
SUBJECT_SAMPLE_FACTORS           	-	C5A3-01-8830	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A3-01-8830.d
SUBJECT_SAMPLE_FACTORS           	-	C5A3-02-8831	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A3-02-8831.d
SUBJECT_SAMPLE_FACTORS           	-	C5A4-01-8832	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A4-01-8832.d
SUBJECT_SAMPLE_FACTORS           	-	C5A4-02-8833	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A4-02-8833.d
SUBJECT_SAMPLE_FACTORS           	-	C5A5-01-8834	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A5-01-8834.d
SUBJECT_SAMPLE_FACTORS           	-	C5A5-02-8835	Sample source:Serum | Group:Negative Control	RAW_FILE_NAME=C5A5-02-8835.d
SUBJECT_SAMPLE_FACTORS           	-	C6A1-01-8836	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A1-01-8836.d
SUBJECT_SAMPLE_FACTORS           	-	C6A1-02-8837	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A1-02-8837.d
SUBJECT_SAMPLE_FACTORS           	-	C6A2-01-8838	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A2-01-8838.d
SUBJECT_SAMPLE_FACTORS           	-	C6A2-02-8839	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A2-02-8839.d
SUBJECT_SAMPLE_FACTORS           	-	C6A3-01-8840	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A3-01-8840.d
SUBJECT_SAMPLE_FACTORS           	-	C6A3-02-8841	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A3-02-8841.d
SUBJECT_SAMPLE_FACTORS           	-	C6A4-01-8842	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A4-01-8842.d
SUBJECT_SAMPLE_FACTORS           	-	C6A4-02-8843	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A4-02-8843.d
SUBJECT_SAMPLE_FACTORS           	-	C6A5-01-8844	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A5-01-8844.d
SUBJECT_SAMPLE_FACTORS           	-	C6A5-02-8845	Sample source:Serum | Group:Positive Control	RAW_FILE_NAME=C6A5-02-8845.d
SUBJECT_SAMPLE_FACTORS           	-	C3A1-01-8810	Sample source:Serum | Group:Nonresponders	RAW_FILE_NAME=C3A1-01-8810.d
SUBJECT_SAMPLE_FACTORS           	-	C3A1-02-8811	Sample source:Serum | Group:Nonresponders	RAW_FILE_NAME=C3A1-02-8811.d
SUBJECT_SAMPLE_FACTORS           	-	C3A3-01-8815	Sample source:Serum | Group:Nonresponders	RAW_FILE_NAME=C3A3-01-8815.d
SUBJECT_SAMPLE_FACTORS           	-	C3A3-02-8816	Sample source:Serum | Group:Nonresponders	RAW_FILE_NAME=C3A3-02-8816.d
SUBJECT_SAMPLE_FACTORS           	-	C4A1-01-8819	Sample source:Serum | Group:Nonresponders	RAW_FILE_NAME=C4A1-01-8819.d
SUBJECT_SAMPLE_FACTORS           	-	C4A2-02-8822	Sample source:Serum | Group:Nonresponders	RAW_FILE_NAME=C4A2-02-8822.d
#COLLECTION
CO:COLLECTION_SUMMARY            	After 7-8 weeks from the beginning of the experiment, all mice were sacrificed
CO:COLLECTION_SUMMARY            	for blood and tissues collection. First, mice were anaesthetized with
CO:COLLECTION_SUMMARY            	inhalational anesthesia using 3% isoflurane for induction and 2% isoflurane for
CO:COLLECTION_SUMMARY            	maintenance in a desiccator. Then, by puncturing the heart, blood was
CO:COLLECTION_SUMMARY            	immediately collected in an Eppendorf tube, then centrifuged at 14000 RPM for 15
CO:COLLECTION_SUMMARY            	minutes to collect serum
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Topotecan hydrochloride hydrate (C23H26ClN3O6). HCl. H2O purchased from
TR:TREATMENT_SUMMARY             	Sigma-Aldrich was kindly provided by Drug Design and Discovery research group.
TR:TREATMENT_SUMMARY             	Based on literature, the administration schedule can significantly affect the
TR:TREATMENT_SUMMARY             	pharmacodynamic effects of topotecan (efficacy and toxicity). It was found in a
TR:TREATMENT_SUMMARY             	previous study that topotecan activity was at its optimum when administered at
TR:TREATMENT_SUMMARY             	0.625 mg/kg/day (d × 5) for 4 consecutive weeks schedule for ovarian carcinoma
TR:TREATMENT_SUMMARY             	xenografts (Guichard et al., 2001). So, this dosing schedule was used in our
TR:TREATMENT_SUMMARY             	study. 37 Omni calculator (Omni Calculator, n.d.) was used to calculate the
TR:TREATMENT_SUMMARY             	required total daily dose to be administered to each mouse using animal weights.
TR:TREATMENT_SUMMARY             	An average weight of 27 g was used to calculate the daily dose to be injected
TR:TREATMENT_SUMMARY             	(0.016875 mg/mouse). This amount was multiplied by the number of animals that
TR:TREATMENT_SUMMARY             	will be injected with the topotecan (12 animals), and by the number of days (20
TR:TREATMENT_SUMMARY             	days), the total needed amount was 4.05 mg. Topotecan was dissolved in 2% DMSO
TR:TREATMENT_SUMMARY             	as an organic solvent, and 98% PBS, vortexed for 60 seconds, divided into 20
TR:TREATMENT_SUMMARY             	Eppendorf tubes and stored in the -80 °C, each tube for one day, for 12 animals
TR:TREATMENT_SUMMARY             	(7 xenograft models and 5 positive controls), throughout the 20 days of
TR:TREATMENT_SUMMARY             	treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	100 µL o f each serum sample was added into Eppendorf tube, 300 µL of methanol
SP:SAMPLEPREP_SUMMARY            	(Wunstorfer Strasse, Seelze, Germany) was added to it, followed by vortex and
SP:SAMPLEPREP_SUMMARY            	incubation at - 20 °C for 2 hours. Next, samples were vortexed and then
SP:SAMPLEPREP_SUMMARY            	centrifuged at 14000 RPM for 15 minutes. Then, the supernatant was evaporated
SP:SAMPLEPREP_SUMMARY            	using speed vacuum evaporation at 35 - 40°C. Extract samples were then
SP:SAMPLEPREP_SUMMARY            	resuspended with 200 µL of 0.1% formic acid in Deionized Water-LC-MS CHROMASOLV
SP:SAMPLEPREP_SUMMARY            	from Honeywell (Wunstorfer Strasse, Seelze, Germany). Formic acid helps in
SP:SAMPLEPREP_SUMMARY            	dissolving the metabolites and donating a proton because the analysis was done
SP:SAMPLEPREP_SUMMARY            	in the positive ionization mode. Then, the supernatant was filtered using a 0.45
SP:SAMPLEPREP_SUMMARY            	µm pore size hydrophilic nylon syringe filter for LC-MS/MS analysis and
SP:SAMPLEPREP_SUMMARY            	collected in an insert within LC glass vials.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Samples were chromatographically separated by inline reversed-phase
CH:CHROMATOGRAPHY_SUMMARY        	chromatography using the Elute HPG 1300 pumps and Elute Autosampler (Bruker,
CH:CHROMATOGRAPHY_SUMMARY        	Darmstadt, Germany) with solvent A 0.1% FA in HPLC grade water and solvent B
CH:CHROMATOGRAPHY_SUMMARY        	0.1% FA in ACN. A Hamilton Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8µm
CH:CHROMATOGRAPHY_SUMMARY        	beads) was maintained at 35C. For metabolomics, 10 µL was injected twice for
CH:CHROMATOGRAPHY_SUMMARY        	each sample and eluted using a 30-minute gradient as follows: 1% ACN was held
CH:CHROMATOGRAPHY_SUMMARY        	for 2 minutes, ramping to 99% ACN over 15 minutes, held at 99% ACN for 3 minutes
CH:CHROMATOGRAPHY_SUMMARY        	before re-equilibrating to 1% ACN for 10 minutes. Flow rates were 250 µL/min
CH:CHROMATOGRAPHY_SUMMARY        	for elution and 350 µL/min for re-equilibration.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	1%B to 99%B in 15 min
CH:FLOW_RATE                     	250 uL/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 MS analysis was performed using a TimsTOF (Bruker, Darmstadt, Germany) with
MS:MS_COMMENTS                   	Apollo II electrospray ionization (ESI) source. The drying gas was set to flow
MS:MS_COMMENTS                   	at 10 L/min and the drying temperature to 220C and the nebulizer pressure to 2.2
MS:MS_COMMENTS                   	bar. The capillary voltage was 4500 V and the end plate offset 500V. For
MS:MS_COMMENTS                   	metabolomics the scan range was 20-1300 m/z. The collision energy was set to 20
MS:MS_COMMENTS                   	eV, the cycle time to 0.5 seconds with a relative minimum intensity threshold of
MS:MS_COMMENTS                   	400 counts per thousand and target intensity of 20,000. Sodium formate was
MS:MS_COMMENTS                   	injected as an external calibrant in the first 0.3 minutes of each LC-MS/MS run.
MS:MS_COMMENTS                   	MetaboScape 4.0 software was used for metabolite processing and statistical
MS:MS_COMMENTS                   	analysis (Bruker Daltonics). The following parameters for molecular feature
MS:MS_COMMENTS                   	identification and "bucketing" were set in the T-ReX 2D/3D workflow: For peak
MS:MS_COMMENTS                   	detection, a minimum intensity threshold of 1,000 counts is required, as well as
MS:MS_COMMENTS                   	a minimum peak duration of 7 spectra, with feature quantification determine
MS:MS_COMMENTS                   	using peak area. The file masses were recalibrated based on the external
MS:MS_COMMENTS                   	calibrant injected between 0-0.3 min.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	C1A1-01-8800	C1A1-02-8801	C1A2-01-8802	C1A2-02-8803	C1A3-01-8804	C1A3-02-8805	C2A1-01-8806	C2A1-02-8807	C2A2-01-8808	C2A2-02-8809	C3A1-01-8810	C3A1-02-8811	C3A2-01-8812	C3A2-02-8813	C3A3-01-8815	C3A3-02-8816	C3A4-01-8817	C3A4-02-8818	C4A1-01-8819	C4A1-02-8820	C4A2-01-8821	C4A2-02-8822	C4A3-01-8823	C4A3-02-8824	C5A1-01-8825	C5A1-02-8826	C5A2-01-8827	C5A2-02-8828	C5A3-01-8830	C5A3-02-8831	C5A4-01-8832	C5A4-02-8833	C5A5-01-8834	C5A5-02-8835	C6A1-01-8836	C6A1-02-8837	C6A2-01-8838	C6A2-02-8839	C6A3-01-8840	C6A3-02-8841	C6A4-01-8842	C6A4-02-8843	C6A5-01-8844	C6A5-02-8845
Factors	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Vehicle Control	Sample source:Serum | Group:Nonresponders	Sample source:Serum | Group:Nonresponders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Nonresponders	Sample source:Serum | Group:Nonresponders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Nonresponders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Nonresponders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Responders	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Negative Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control	Sample source:Serum | Group:Positive Control
1-Methyladenosine	7646	7458	6718	7796	7700	7690	8324	7184	8206	7932	8798	9930	6426	5138	7760	3894	5424	6510	3438	7330	0	0	4612	6448	4796	0	0	5200	7012	6652	5276	6352	6474	6392	7944	10348	6744	6268	6554	8012	7088	7978	0	3334
11a-Hydroxyprogesterone	9738	8846	10450	9074	7550	7492	5254	7370	7182	6964	7022	6232	6262	5556	5738	6082	7634	4102	5366	7066	5206	4952	6926	9524	7022	4842	5598	7728	7624	7496	6466	6958	7546	7992	9684	8518	7518	9414	9814	7670	9348	10284	6724	9554
2,3-Diaminopropionic acid	6264	6790	7690	6366	5464	5552	5032	4184	6754	5512	13478	11138	7048	7288	5186	6366	4656	3980	4392	5376	7358	6982	4434	5792	9356	7878	5456	5390	3536	4272	4930	5242	64408	60152	5542	5250	5936	5488	4942	4586	5284	5636	5812	4734
2,4-Diaminobutyric acid	14724	14538	11408	11414	15048	12090	13296	13406	15912	15054	17338	17852	20192	19492	17128	17000	13736	12808	11118	12824	0	13282	12592	13994	14578	14896	19268	13328	11512	9626	15548	15832	11962	13828	10518	10986	9146	12032	10350	8150	16378	17434	9930	9762
2,5-Furandicarboxylic acid	1350	1124	890	1110	1166	1154	826	974	1698	1740	1126	1182	1138	1286	818	930	2182	1966	2202	1772	698	728	2296	2018	2664	2296	2482	2094	3046	3460	1274	1616	1532	1840	1656	2206	1434	1652	1838	2002	1786	2184	1964	2034
2-Hydroxyadenine	1546	1876	968	836	1164	1804	1296	858	2172	1894	13646	13306	5030	5182	1138	1134	4208	4410	3360	3150	1042	1114	3242	4474	2170	2058	2134	3146	2342	2560	1504	2322	978	0	7074	6682	1476	1938	9028	7918	3726	2166	1270	1540
2-Hydroxyphenethylamine	1310	1616	1896	1536	2050	1434	520	610	2072	1822	1024	1028	2848	3196	3340	864	2166	2210	2422	3302	3296	0	1660	2310	508	0	0	1322	830	924	1722	1126	1794	2028	1018	1032	2386	2350	1806	1262	2402	0	412	278
2-Methoxyestradiol	412	420	0	0	0	0	480	466	446	944	582	420	730	1116	0	542	1418	1012	788	1030	974	1542	740	1208	520	0	1810	2014	2374	2206	944	650	1558	1070	1192	1486	922	1058	1108	1542	2380	0	1322	1180
2-Oxoarginine	978	1064	880	448	0	0	0	0	698	1490	0	510	1954	2960	306	0	2340	2324	3410	2378	0	0	2520	1770	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
3,4,5-Trimethoxycinnamic acid	1124	1110	1152	946	1332	808	1244	920	1124	1090	1012	1434	1000	798	1298	1074	1150	1782	734	1236	1546	1406	1540	1530	2230	1366	2378	1750	1450	1232	1380	1402	1382	1368	1306	1352	1362	1274	1176	1520	1046	1494	2096	2288
3-Hexenedioic acid	13140	13514	10812	10574	13028	12496	9284	9986	10738	11064	14276	13440	18700	20444	9262	14472	26070	28778	28240	16742	10956	13266	27778	34786	26620	29704	22382	12194	17536	18714	12746	14028	15262	17160	13908	13434	9214	11462	10884	12928	17742	19104	25284	18674
3-Indolepropionic acid	14044	14468	7462	7328	6708	8070	3872	3796	4316	5842	8608	6652	9034	10076	11612	11286	8506	5668	7488	7922	7808	6924	6974	5970	3910	4180	6612	5058	5096	6032	3832	0	5904	5490	2256	1608	2980	3646	2450	2942	2510	2990	2830	2052
3-Methylindole	25442	24392	21186	23136	23374	21830	20304	18078	24608	23602	26170	23960	21660	19060	17344	19010	20848	24418	17436	20040	17276	19954	24276	23814	16970	20380	17352	16308	22188	22676	17878	20630	31632	29106	18698	20226	0	18726	16160	14092	15382	17240	23226	24598
4-Aminohippuric acid	920	1162	1604	1866	1002	0	1520	1268	1060	0	1788	2252	516	1016	0	0	1080	0	0	0	998	894	642	0	1004	998	670	1094	2252	1966	1170	0	1956	2298	1766	1186	1852	1302	1420	1640	0	0	1590	1268
4-Hydroxyproline	1430	1546	1322	1568	1316	1224	1282	1498	1182	1608	1682	1922	1280	1162	2326	2498	1372	1866	1268	1710	1462	1022	1620	1676	1882	2268	1724	1786	2152	2326	2040	2500	1278	1680	2838	2554	1496	1540	1170	1982	1356	2000	1586	1610
5'-Methylthioadenosine	12156	11866	8884	11158	14292	12224	12076	12094	16448	14728	5346	4626	2980	3144	8724	8498	4656	4704	34670	42204	13974	12296	31234	35700	7538	8374	23352	22884	21212	21996	16342	14992	11912	12116	19516	18486	13346	12996	18466	17556	23754	27308	20156	21270
5-Aminolevulinic acid	662	882	736	970	486	604	670	722	462	534	1040	1048	870	670	1194	1286	926	712	582	1174	662	590	754	876	914	760	1176	1446	2098	1394	842	704	698	608	1100	1006	998	982	824	670	852	754	980	698
5-Hydroxy-L-tryptophan	1724	1570	2058	1594	1718	1242	946	1130	2480	2142	1568	1482	4526	3612	1566	1418	4392	4072	2800	3970	2298	2152	5110	5214	1234	1260	1566	1614	1422	1052	1272	1350	822	1026	1864	1710	1384	1108	1570	1286	976	948	944	1042
5-Methoxysalicylic acid	968	1066	672	640	1202	1120	1806	1062	874	932	256	392	1090	1104	1392	996	1306	768	0	0	1506	792	1198	1364	1178	1278	966	988	1310	1186	926	860	2906	2740	916	776	1140	1084	1164	922	652	710	766	800
5-Methoxytryptophol	1668	1674	946	912	1124	1780	674	760	420	468	550	310	760	518	552	420	414	626	292	494	0	322	564	698	1316	1268	3848	2620	626	562	1586	1016	466	402	656	580	532	468	488	530	864	836	502	712
5-Methylcytidine	87294	94954	116676	111876	60614	61468	58268	65090	64492	63044	59274	60764	50014	52118	85768	122406	55022	48920	69014	52040	76576	87260	41360	42190	130214	121312	98112	65426	57188	55544	72362	78868	31956	33996	59572	59630	88122	93644	79308	77622	76778	84484	86920	89600
6-Phosphogluconic acid	1104	1166	954	870	1016	936	826	738	1062	1202	974	1630	982	938	1302	1320	1004	1098	1236	644	562	526	656	680	986	1018	638	760	798	804	698	632	958	972	678	716	612	738	468	824	562	472	640	766
7-Dehydrocholesterol	7870	8386	4404	4326	6032	5452	2822	2368	1126	0	3840	3126	1270	1296	5830	6446	536	724	3866	4924	3000	2754	1656	1014	702	642	782	796	0	0	294	346	0	0	0	630	452	354	182	356	534	0	0	0
7-Ketocholesterol	12912	12078	6086	5282	1218	820	1780	1560	6696	7292	1810	1626	21320	25162	5206	3688	21388	22380	24460	22972	272	0	26032	26230	400	540	478	252	542	354	582	646	0	0	1060	762	394	340	360	0	380	328	0	226
7-Methylguanine	3130	3436	3032	2338	4122	2958	2064	2636	3554	3484	4018	4182	3398	3162	2932	2504	4218	3238	2516	2918	0	2622	3696	3476	5210	5028	3260	2634	3322	2980	2118	3138	0	1908	3486	2512	0	2576	1922	2490	2638	2868	2382	1920
Acetoin	1082	866	1140	1324	1780	1050	1650	982	1194	1294	2204	1830	918	976	1120	824	1294	698	1436	1496	1244	1020	1138	1242	818	992	1896	1492	1162	1114	738	974	1342	0	1014	1234	1148	1062	0	1368	1516	1572	950	0
Acetone	1626	946	1330	1348	892	1270	924	936	1100	1322	1092	1264	1228	1130	1000	1328	1920	958	1132	986	966	1188	2744	506	1374	1554	858	814	1028	894	760	972	848	1270	1044	1640	1678	1292	1122	1188	1546	974	1268	1446
Acetylcysteine	2342	1850	944	560	2844	2832	1232	1228	918	1246	2362	2156	950	1038	3238	3082	394	442	3920	3970	3188	3552	1414	1472	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Adenine	3582	3162	3562	3384	3890	4804	3148	2878	4928	4046	1796	2368	1090	1058	2988	1920	1512	1380	8114	8994	3488	4064	7620	8970	2374	2824	6670	6040	6106	5444	5192	4156	3480	4192	8080	6446	5462	3206	3972	6324	8452	7042	5692	5888
Adenosine	3200	3232	2682	2354	3324	3292	3366	3732	4234	4300	3400	3686	2248	2604	2238	1508	2308	3048	1930	3638	20080	80	3524	3110	2222	0	978	2878	2476	2880	2572	3374	26260	26698	3742	3504	3036	3206	8528	7370	3708	3940	43408	43538
Adenosine monophosphate	1948	1358	1388	1442	2176	1662	1368	1532	1604	1776	1680	2066	1876	1696	1408	1392	1766	1836	1474	2262	2700	2122	2308	2438	1576	1318	1738	1414	1680	1998	1590	1568	1854	2138	1892	1576	1490	1464	1634	1688	2466	1722	1616	1566
Aldosterone	3654	3688	3710	3282	4158	4776	452	0	2440	2434	3214	3564	1660	1786	3964	4290	3420	3036	6638	6318	9700	12050	7320	8180	0	0	0	0	0	0	0	0	0	0	0	0	590	598	498	628	464	572	514	0
All-trans-retinoic acid	7478	6012	6652	6592	8868	7770	9128	8068	8898	9260	9902	10480	8072	9274	3796	4518	16250	16248	1440	1440	4856	4982	2718	2238	3814	3408	8510	7396	8602	9160	3848	4484	342	486	4784	5248	3164	2548	2014	2122	3884	3070	2408	2450
Alpha-Aspartyl-lysine	1770	1788	1958	1838	1270	1190	892	1350	1850	1094	1564	1028	0	0	0	0	1432	1764	1374	1426	1184	1410	1562	1838	1718	2006	1762	1074	1580	1988	1360	1500	1984	2074	1790	1214	1210	1420	1208	998	1406	1312	1174	2194
Anserine	486	540	270	268	624	400	0	0	218	146	3242	2902	2624	1950	528	422	682	1080	1088	862	0	0	790	922	1608	2004	772	464	978	950	754	742	416	362	842	1000	272	256	438	626	440	554	628	572
Aspartame	43032	43234	39608	38870	40784	37830	37576	38472	41324	38454	33426	30092	28330	26936	27478	26902	31402	37130	35390	35072	34290	26878	42224	40434	47672	48284	49132	41260	62686	62516	43072	40258	54826	61426	42238	40534	41632	43056	24444	24080	32444	33420	45088	43618
Benzocaine	12630	15004	12834	13190	11770	11714	12854	13062	15152	12732	9296	9456	7144	7206	9024	8200	9702	9482	9448	9938	11528	9092	11744	12472	13854	15016	13782	13450	20960	21066	13042	11478	18192	21530	12836	12516	12044	12864	7990	6878	8598	10018	18422	13864
Benzoic acid	7094	7080	8000	8600	7762	7468	5810	6186	6890	7646	7922	7580	6634	8092	8320	2530	9020	5446	0	9740	0	0	0	12814	2024	0	360	7550	8944	9492	7086	7068	7984	9668	12468	10600	8418	8802	5394	5176	7702	6788	2948	1162
Betaine	15090	12548	11722	11350	14130	13898	10598	10868	11802	12264	9646	11394	12042	10738	8848	9612	11934	12484	10876	12146	11802	12722	14936	15532	12934	12440	15596	11040	14150	14222	11244	10946	12448	14466	10944	14170	9684	10230	9692	10062	10184	11810	12956	13142
Canavanine	1344	1358	4488	2866	1696	1742	1546	1390	2038	2046	2484	2750	0	0	0	0	3474	3304	1074	1148	2212	2056	2418	2598	5006	4048	1844	2134	2876	2422	2436	2296	2832	3040	1734	1456	2504	2050	2394	2560	1716	1636	4028	4244
Cholesterol sulfate	4556	4210	2268	1846	6720	7044	1022	928	810	566	1952	2388	818	744	12158	12184	0	0	7310	8284	3498	3406	0	0	0	892	0	604	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Cis-Aconitic acid	1054	710	824	952	1104	992	1016	1038	1098	872	0	0	0	0	0	0	0	0	0	1236	0	586	0	1332	0	546	0	1274	0	0	1148	1090	568	520	1058	948	1210	1058	1054	946	1544	970	0	262
Cortexolone	55160	53702	49682	52744	16822	13330	1188	982	31676	32562	10560	12764	6256	5610	7154	7460	22758	21972	10306	11496	25052	21688	50314	53928	7776	7856	17230	17630	44526	45314	17310	17934	1034	960	33514	31898	77020	76962	54220	61392	57132	55890	56758	57998
Cortisol	5634	5574	12150	9542	7660	8346	1272	1312	5560	6200	8730	7714	8380	8706	6360	5148	15748	14290	10312	10758	13648	12386	27148	23600	0	0	406	0	742	616	492	450	0	0	952	874	2908	3874	4284	4402	4630	4940	6854	4970
Creatine	3468	3280	2664	2356	2910	3306	2184	2310	2968	2030	10040	9892	12164	12706	2554	3146	10584	12600	6872	6530	3170	2744	9154	10638	14586	16994	7006	5192	7432	7304	3888	4386	3626	3680	6210	5294	4144	4350	2468	3328	4508	5784	5082	4952
Cytidine	582	634	628	664	510	398	452	484	862	462	872	590	582	0	556	680	1298	1454	1032	1200	1306	636	1012	1032	31636	34114	34104	20682	23978	25222	25588	25508	13894	14624	20856	23388	20620	19984	24204	23374	28230	36678	38052	35420
Cytosine	0	676	1094	576	854	0	946	716	0	0	0	0	1042	984	0	924	1182	2200	1594	1332	1732	1672	1376	2094	21592	23464	22378	15636	15692	17910	17092	17760	8592	10284	16292	18002	15426	14334	16364	13966	17216	19728	25046	23200
D-Glucurono-6,3-lactone	1006	1066	884	768	810	546	642	634	1062	0	716	602	664	908	0	1108	772	830	1012	748	1016	748	726	740	1462	1348	1440	1334	1390	1368	890	1038	0	664	1326	1108	1564	1624	1062	1620	1280	1214	1030	1334
D-Limonene	1586	1570	1936	2046	1622	2228	0	202	910	900	1084	708	598	616	1956	1674	826	578	976	826	1356	672	852	770	734	694	622	316	674	0	610	714	330	282	1156	816	1476	1066	1122	1584	2260	1484	1090	946
D-Lysine	2706	2340	952	862	0	0	0	0	1116	784	0	448	2810	2366	868	1018	1728	1650	2320	2370	0	314	2960	3164	432	462	306	326	290	0	0	242	314	288	248	260	272	436	220	220	420	160	206	200
Daidzein	894	1170	610	976	1408	1088	1074	1782	972	1190	1086	1218	498	438	630	0	746	938	686	588	1096	906	1380	1458	1108	810	0	624	1022	3450	642	362	1136	1194	0	0	0	0	0	0	0	0	0	520
Deoxycytidine	0	0	0	386	0	724	0	410	942	0	0	0	424	0	0	0	570	782	1738	2152	0	0	0	760	5116	0	2840	13336	12686	12302	14188	10416	7430	6948	12136	11450	17760	17516	9418	12286	9608	3476	1014	3972
Diaminopimelic acid	1722	1452	1860	1914	896	1490	286	474	836	694	402	386	442	384	802	1328	792	578	564	1034	662	178	596	700	0	1928	2078	1814	1716	2006	2154	1740	180	0	1304	2094	1542	1988	1660	2004	1984	2368	1844	1644
Dimethylmalonic acid	1104	972	1188	1644	1008	0	1224	1134	1148	1438	700	688	670	542	274	0	898	1392	530	1216	764	482	1596	1416	1240	842	1848	2058	1826	1692	1944	1592	0	0	1406	1392	1038	842	854	0	2030	2050	3012	1780
DL-2-aminooctanoic acid	20156	21096	21110	22140	18834	15538	11888	13672	15584	14776	20026	18794	21910	21720	15270	17814	20912	21064	21800	22312	17034	20684	23752	27068	21066	24072	25302	14488	15872	14834	13086	11454	17690	19298	12036	12610	18046	17516	19598	17510	18316	20144	22208	22392
Dodecanedioic acid	4242	3014	2904	2998	2250	2688	1922	0	2984	2266	2250	3204	2504	2206	2286	2170	2738	3040	1848	2388	2096	2208	2324	2394	2436	3158	1838	2324	2220	1976	2210	1900	3354	2856	2728	1958	2426	2170	1896	2122	1940	2148	2278	2234
DUMP	1882	2168	2064	2364	1968	2016	1998	1638	0	2278	1754	1794	1986	2062	2086	1664	1914	0	2040	1636	1764	1534	1542	1534	1622	1516	1440	1476	1516	1694	1406	1592	1636	1308	2084	1904	1666	2104	0	1688	1856	1986	2012	1736
Elaidic acid	12888	14136	15676	12106	11852	11260	5476	6448	7032	6372	2902	1854	5320	6282	3042	3850	7344	8074	3730	3840	2976	2954	2962	2456	1406	1660	1034	1204	868	920	1050	508	400	620	784	708	1086	984	854	824	908	1284	0	596
Epicatechin	1124	958	1506	1588	2604	2844	1664	1410	3224	3590	1672	2070	1350	1132	2978	2976	688	684	1808	2006	2030	1852	898	854	1290	0	3090	2776	1432	1004	1712	1428	3744	3150	1770	1808	2394	2136	2118	1896	1936	2048	1858	1462
Ethanolamine	10472	9280	9904	9984	9660	10452	11810	10656	12186	10634	9966	9384	7244	6784	9324	8848	7178	6274	4222	4108	11432	10482	5152	4990	4458	4604	6900	6390	7694	8642	7544	6476	5068	4868	7308	6594	6958	7892	5126	4858	5480	5442	5986	6236
Genistein	0	1316	652	644	1028	1052	1124	1356	1232	1108	884	1378	870	868	642	652	910	988	552	636	932	798	1152	1044	472	0	434	0	976	1002	0	0	1096	1288	0	0	412	0	0	0	0	0	0	0
Glutathione	2666	2822	2134	2514	3756	3398	2676	2380	2542	2518	0	1408	1718	1470	2094	2262	1600	1372	2032	2438	1746	1824	2422	2216	2570	2774	3108	3132	3198	3268	2248	1982	3228	3376	2344	2116	2250	2658	3068	3250	4554	4988	3632	3358
Glycerophosphocholine	31554	32872	41844	40212	23504	23234	20338	22278	20640	20946	23400	24472	17710	18490	37058	36750	17996	17012	19176	17348	20240	19466	10374	10216	44052	41576	27452	23008	17028	19068	26476	32462	10206	10214	23370	22238	33158	33264	29416	28124	23292	25046	24988	24680
Glycine	1332	1490	1180	1632	1632	1508	1676	1004	1554	1148	858	906	862	702	1068	1140	1448	1394	1690	1650	1232	1006	1688	1322	1294	1026	1346	1420	1954	2070	872	1044	770	778	1104	932	946	616	1474	1910	1860	854	1280	1190
Guanosine	0	0	0	0	4534	5216	17674	18414	2452	2624	0	0	0	0	0	0	0	0	7370	7268	76958	42672	5390	5280	0	0	4148	3334	0	0	14460	15956	0	0	2188	2074	15260	14456	6574	6370	6776	8298	31364	33330
Hematoporphyrin IX	0	0	0	0	40292	33354	1248	1276	0	0	0	0	0	0	48632	54554	0	0	0	0	96220	92808	0	0	748	788	808	908	728	922	240	216	1656	1352	0	0	358	380	338	150	1872	1512	754	934
Heptadecanoic acid	3720	3510	5906	6196	4108	3648	3352	3056	4644	4814	3118	2718	3698	2186	4476	4882	1912	2280	3280	3910	3962	3062	2228	1878	2440	2458	4876	4378	3946	4156	5048	4064	2512	3416	3792	3986	6780	7788	6290	4932	7138	5686	4320	5006
Hippuric acid	5262	4806	9980	11608	9108	9904	8042	9732	12002	11132	14446	13852	11910	12126	6578	7322	14248	15602	6666	7260	3852	3452	9102	10238	7678	6574	2696	2326	4908	4450	5202	4674	8412	9524	922	1200	1198	1184	1178	680	688	1138	1602	1406
Homovanillic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	142	1420	1348	1766	1466	1844	1948	1484	2096	2336	2164	0	432	1068	972	952	1008	518	622	988	456
Hydroxyindoleacetic acid	3282	3654	3344	3380	3546	3584	1704	1726	2718	2450	4264	3290	2896	3408	2414	2214	4996	4286	3036	5026	4142	3828	3782	4254	1884	1316	2964	2198	2058	2608	1642	1864	2800	3370	1934	2476	1614	2226	1762	2204	1910	1692	2314	1808
Hydroxyisocaproic acid	1130	0	1122	0	1464	946	1014	0	1042	0	0	1068	0	1026	0	0	1056	1110	1006	1344	1118	1108	1040	996	1098	1106	1060	1258	1110	0	1100	906	998	1096	1378	0	1140	1398	1114	1202	1324	1204	1484	1442
Hypoxanthine	1834	2458	24186	21128	199414	208730	259768	245282	81066	97712	734	876	1162	974	862	484	1512	1370	156160	170228	378326	273340	146904	157950	1752	1090	271530	283768	2456	2100	309510	305016	6690	6676	101754	88666	277636	285420	183922	177170	110324	106016	194978	193908
Indole	172138	153962	172356	175250	177340	163256	151882	147220	198970	179364	184538	189754	160266	154380	123282	126434	165330	167584	125338	136816	136254	134822	191072	198018	140764	145802	125742	121850	160108	163238	144868	152060	232160	232618	142090	142572	130040	124116	114842	108624	109012	120558	164532	170856
Indole-3-carboxylic acid	952	826	946	1190	920	1040	1206	1118	992	1222	1070	996	746	892	1318	1358	996	896	1012	1600	2312	0	0	930	890	826	1878	884	896	944	1800	1162	1458	1454	960	944	890	1088	980	726	610	622	1054	1364
Indoleacrylic acid	697986	713252	694410	695672	686982	690594	657686	654622	735636	718926	746250	744452	654490	651964	609156	596920	706168	709440	611144	626140	644320	609608	746728	741066	663046	657422	602548	569556	695126	706372	671156	618930	763694	757290	671454	677506	584334	598950	569312	562722	569072	573018	694616	713766
Indolelactic acid	6726	6362	4006	4000	4518	3736	4520	4896	6666	7746	7374	6800	6518	8554	6646	5942	11332	11508	5452	6966	8934	8330	6622	5926	2486	2402	2962	2684	3352	3242	2810	2660	6212	6414	1504	1520	2472	2198	1684	1482	1336	1950	1722	1912
Inosine	1860	1846	13760	14326	129626	128832	162986	164722	49806	54184	688	0	776	858	328	0	636	622	79900	88816	330236	183048	75334	77896	1618	624	188646	193742	752	636	212850	215794	3322	4592	47676	45786	187478	192236	95528	106422	56170	59696	116760	110162
Isocitric acid	28864	35266	30232	31658	22460	24400	20892	19032	27094	30610	43596	44164	31278	36174	34750	48658	46804	56574	24032	24336	37756	1832	30682	30204	67528	1670	25282	27582	54356	51878	21324	28354	46998	42494	27308	25802	28934	29462	29314	28150	22496	20922	32136	34002
Isovalerylcarnitine	53452	54306	52366	48620	68562	65708	52420	49860	86902	82648	55348	54908	57320	58984	37306	33556	98918	96724	60986	60318	63978	61762	150706	147154	50452	56166	37480	32256	50598	47842	44284	44376	66622	71714	46666	48502	25432	26230	29408	34428	42188	43472	56150	53900
Kynurenic acid	3706	3536	2098	2144	3460	3594	1000	1262	2154	1692	2668	2712	1594	1742	2054	1236	2606	2774	1136	1670	2550	2608	2228	2564	3302	3058	952	1142	1346	1346	1046	958	1130	1188	750	942	1504	1560	732	876	1024	860	1308	1988
L-Acetylcarnitine	214882	207062	162110	147650	181492	184884	135492	145276	157752	166904	225504	197036	257972	276766	134946	218958	435280	450682	384508	244402	168918	192938	438248	566864	412866	453994	328418	190468	266014	256916	167922	203880	222912	230300	196854	207150	145780	141380	173304	177136	226816	263106	352320	306024
L-Alanine	744	1106	982	964	716	870	626	504	790	982	762	1142	1382	1154	836	984	1444	1418	1214	1086	1040	876	1390	1166	2230	1710	1684	1512	1958	1876	1068	1206	1420	1244	1200	1258	1154	1208	924	824	1028	1354	1140	1482
L-Arginine	9376	9152	6952	7408	4954	4690	9936	11104	2322	1554	4886	4158	9502	9214	4510	4482	3228	3602	7578	7116	6114	6528	10662	10464	6422	8940	5438	6618	7096	7160	6552	5556	8316	10172	5758	5966	4762	4606	0	0	3498	3742	5406	6014
L-Aspartyl-L-phenylalanine	1286	1048	1208	1020	1292	1166	926	1032	714	726	744	946	1010	280	1024	722	1044	1078	1020	1230	670	976	1166	1024	1118	808	1036	1142	1438	1118	840	1056	912	1328	1316	1184	1196	822	842	1170	1110	1226	1252	898
L-Carnitine	13284	12926	14858	16348	14592	12430	13056	13848	11214	12272	12442	13244	10926	12342	14662	16932	13506	12468	17670	12994	13554	13502	11902	13196	14688	17044	16680	13878	12836	13016	13258	12946	11494	8444	15704	13870	14500	16878	14110	12338	12424	12630	17094	16402
L-Dopa	450	400	902	1162	592	346	520	472	736	730	1242	1286	0	262	738	590	776	936	764	476	918	786	810	720	1142	1242	1078	1180	1284	1024	1286	1172	808	804	746	920	1164	1190	980	1320	1012	916	1396	1598
L-Fucose	568	710	602	586	834	588	858	1032	906	876	1344	1132	1200	952	1126	948	954	1214	1108	938	2156	2340	1006	872	1308	1322	1668	1692	996	940	790	782	466	612	544	900	902	1010	662	866	1404	1326	1158	988
L-Glutamine	1242	1270	1902	1694	922	1344	884	950	684	1038	2572	3262	576	714	484	180	1396	1408	764	530	996	1472	842	792	952	1448	676	964	1934	1612	1534	1196	2240	1350	1010	1206	592	600	1746	2266	778	986	1014	916
L-Kynurenine	2534	2408	3230	2758	2478	3348	1098	1364	2410	1880	3120	3664	2366	1980	1150	2008	3168	4046	3152	3674	2930	2294	3766	4004	1508	1132	2528	1938	1862	2466	1538	2064	2720	2642	1330	1818	1378	1710	1452	1622	1330	1252	1828	1750
L-Leucine	13336	14900	12714	12946	13672	13676	10740	10212	14090	13742	10698	10936	13684	12832	8436	10016	16666	17566	17716	15526	19336	0	24412	19632	14572	4124	17056	10810	13004	12546	10622	11500	15764	15314	12150	10566	9312	10762	9720	10324	9274	9294	0	20028
L-Methionine	8536	7954	8190	7558	9052	8046	7540	8032	8344	8504	7220	7006	6842	6532	6026	9194	9422	10536	9036	7198	11640	11176	8776	10150	10924	11776	2366	8674	9112	10534	8216	10950	7830	8278	8850	9290	7108	6830	6152	7062	5748	0	11466	11584
L-Norleucine	13514	12040	11976	11738	14470	13470	12056	12600	12916	13612	10088	10856	8842	9858	7444	7608	10056	10600	8058	11154	9506	8904	11308	13090	17220	15008	13982	13350	18450	18060	9692	14090	16392	17528	11514	12136	9728	8806	6648	6372	6878	7314	12600	10810
L-Phenylalanine	76032	78860	72644	71554	69256	67114	61466	64578	78862	73526	74124	79852	67446	62400	54570	57036	75900	78234	74260	79782	74186	62736	88578	83324	75750	69154	66992	61500	93646	95468	71130	71032	93104	95468	74530	74232	56156	54090	52340	52472	61516	60410	81404	83488
L-Proline	1396	1668	1120	1284	862	704	672	804	1374	1670	1574	1374	3294	3678	1208	1394	3308	4242	3896	3404	616	912	4258	4342	396	752	854	1118	1596	712	730	530	876	740	842	692	314	320	800	426	486	230	444	428
L-Tryptophan	206132	203984	203332	198422	200558	197938	186706	177942	222962	208214	219704	220752	186866	183402	157358	158396	205230	206544	156588	172434	171836	172928	241756	250994	178430	182686	161696	146056	207668	208934	187842	190640	283940	298940	190418	194242	161596	167886	148030	152082	132998	142256	207090	207810
L-Tyrosine	1998	2106	1812	1918	1772	2750	1648	1548	1640	1198	1860	1670	1262	1498	2020	1342	1622	2272	1566	1658	1350	136458	1236	1012	1794	110874	0	3042	1816	1430	0	916	1198	798	974	0	1396	1696	1356	1470	2094	1056	0	0
L-Valine	6486	6684	5692	6932	6160	5858	5976	5192	4732	4500	5158	4284	4288	3348	4052	4268	4900	5072	4104	4424	3452	3136	4210	4758	7100	6738	6662	7008	7728	8398	5350	5900	6320	5468	5428	4988	5274	4414	4098	4182	4554	4996	5624	5582
Levoglucosan	1466	2056	2170	1826	1394	1536	902	898	1572	1846	882	910	846	1084	2598	2154	1456	1666	1880	1948	1672	1586	2024	1960	3822	3148	3320	2822	3742	3330	2788	2942	3276	3090	2998	2980	3494	3418	4506	4936	6140	5060	3772	4340
Linoleic acid	5782	5272	3368	3576	3528	2788	4276	3610	4370	5484	3040	2602	0	5104	3728	2884	3750	3582	2434	2156	0	2818	3480	3524	14878	13222	8602	8152	10326	8322	7718	6522	3028	3806	3944	3500	4834	5068	4992	6856	5402	5806	2730	3292
m-Coumaric acid	1376	1070	1436	1240	1584	974	1162	790	1460	1402	1004	1568	820	894	870	1356	684	940	680	1028	494	920	1396	994	1672	1272	1202	898	1640	1840	834	1054	1148	1328	1262	1794	1428	812	720	874	896	950	1232	1246
m-Cresol	11880	11668	10806	0	14740	11102	8052	10636	12918	10748	10420	10870	10776	12130	9500	9854	11892	11248	10622	12466	12928	8912	13544	14446	12308	9238	8606	10186	16658	14546	11568	8352	19654	13416	14984	10750	8024	8210	10742	6582	9680	8042	10884	11036
Methylhippuric acid	846	840	866	958	1416	1582	1858	1788	1648	1460	2088	1848	2666	2750	2714	2348	2366	2198	2112	3552	3330	3332	2906	3234	0	2856	3664	2410	3028	2486	2446	2648	2598	1842	1354	1652	1132	1328	808	728	1540	1360	2266	1738
Metoprolol	1110	1156	4944	3312	1180	1350	840	784	2110	2880	3414	3340	1328	1242	1014	1124	2878	2272	1206	1642	2150	1312	2054	2354	1828	2080	1432	1708	3718	4526	2872	3420	3136	2756	2686	2850	3672	4796	2256	2536	1290	1084	2300	2666
Myristic acid	6324	7032	7352	5136	6040	4134	5380	4440	5258	4538	5154	5608	4406	4538	3532	3742	3546	3204	3516	3910	4480	3920	5388	4516	4120	4498	5502	5500	4156	4056	4890	3256	0	4310	3244	4152	4214	2964	4190	3506	4416	5242	3532	3264
N-Acetyl-L-phenylalanine	800	1358	872	802	804	1116	782	1030	750	0	800	536	580	626	978	688	1286	1328	1700	1938	920	822	1124	966	876	822	862	798	1594	1954	458	576	1868	1942	830	1210	430	636	476	488	904	844	2170	1372
N-Methylhydantoin	1192	1242	982	1168	1300	968	1172	1340	1380	1326	1300	1140	1040	1428	1192	2012	2028	2374	2496	1500	1944	2332	2134	2444	1910	1886	450	1232	1110	1324	1048	1026	1110	1260	1782	1552	1918	1636	1086	990	1170	1972	1984	1790
N1-Acetylspermine	1156	1094	1286	1164	984	1192	1036	1112	992	1508	618	976	1538	1476	0	1224	840	764	0	744	1030	1016	1174	934	2768	2882	1806	1508	0	2094	1620	1866	1130	1036	1118	932	1554	1388	1644	1318	1664	1548	820	972
Naproxen	1526	2196	1672	2088	2974	0	3122	2656	3404	3232	2720	2192	1942	1712	6020	2214	1334	1822	0	2890	4056	1194	2440	2770	780	0	0	3092	2642	1904	1908	2318	3936	3526	2448	1760	2356	2636	2350	1296	1976	0	1232	1458
Naringenin	3330	2598	1636	1686	1512	1684	1932	1742	2008	1988	4304	4342	1030	1106	2528	2592	1348	2024	498	702	1206	864	694	708	1482	1912	2978	2316	4170	4456	2242	0	8542	8736	694	536	1580	1670	614	0	1258	894	992	1566
Niacinamide	3982	4084	3606	2806	3112	3154	3838	3218	3410	3916	6512	6806	5936	5736	3714	2872	5854	5754	5246	6138	1748	1468	6732	3934	8316	10376	4044	4646	5542	6234	3664	3364	6670	7680	9498	8876	4822	4996	6678	6894	4682	5196	3818	3476
Normetanephrine	2024	2170	2442	1816	1636	1972	2206	1962	1654	1990	1642	1390	1346	1380	1434	1142	1754	1640	1990	1568	1394	1226	1886	1530	2458	2408	1950	1866	2344	2862	1780	1868	1898	1510	1720	1464	1774	1410	1366	1530	1822	1356	2596	1730
Nutriacholic acid	138376	132376	135620	102396	113598	59328	63582	30506	32096	34132	21258	29920	28938	25234	21912	27710	30542	22838	17582	19240	29086	50606	57892	59128	19632	24548	32920	28660	42970	23934	26912	24410	23532	39034	23890	20728	20228	16526	19004	20326	23588	17422	17276	17324
o-Tyrosine	8086	9114	10186	10304	9984	8492	6262	5476	8414	8600	7906	7084	4730	5728	6752	6482	6688	6392	4634	5416	5422	4584	7146	8486	10032	9306	8556	7690	10064	10140	6402	5398	8058	9980	9770	9798	8220	6494	5052	5298	6504	5704	8740	9608
Octadecanedioic acid	5576	5984	6898	6986	7006	7386	5160	5240	11324	10296	5724	6646	21192	16526	12418	13568	12112	11944	4188	5524	8826	9736	13390	11438	11488	11558	9944	8104	9892	8592	9298	7702	1098	1254	6888	5702	4796	4468	4032	4596	7112	6302	3128	3404
Oxypurinol	11480	10434	10054	10124	9456	7500	7998	9080	12078	10402	4966	4622	6172	6536	2508	3632	8894	11138	6054	6104	3110	3108	11980	14892	6596	4240	18968	17544	18458	20054	15238	14602	2310	1858	12476	12558	9158	10080	7660	7266	21974	20528	18546	21116
p-Octopamine	2084	1706	2084	2280	3236	3182	2508	1984	2224	2524	2152	2026	1080	948	1706	0	1934	2038	3048	1660	1334	0	1374	2714	0	0	2410	1770	3468	2948	2106	2278	3518	3070	2010	2052	1288	1382	1300	1104	950	998	1334	1406
Pantothenic acid	30748	26580	29296	30222	31088	29734	24914	22446	32846	27016	38906	37860	49734	51726	23842	25586	47340	47408	30628	33328	30004	29446	43170	45554	35720	41924	26468	27986	28636	27500	15562	15990	37574	39208	23806	20924	20846	21056	18974	18876	21210	24236	17162	18982
Phenol	2328	2258	2814	3210	2232	2330	1828	1666	2120	2288	2580	2246	2344	2296	2914	0	3066	4520	0	2968	0	0	1084	4844	0	0	0	2146	2980	3184	2348	2062	3026	3022	3748	3538	2578	1896	1300	1676	1986	2414	1224	0
Phenylacetaldehyde	1026	812	1098	1030	1308	790	644	890	1122	758	1868	1684	1244	1142	1052	1124	594	962	852	926	1196	1082	1074	736	1176	0	1006	860	854	970	756	620	6816	5786	802	774	794	656	838	554	1032	666	666	798
Phenylpropiolic acid	1060	886	530	554	0	0	0	0	570	296	0	0	3142	3000	450	422	3230	3236	8038	1176	7258	0	7196	2002	0	0	3094	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6352
Pipecolic acid	1044	1514	904	1024	0	800	786	818	1176	1166	1032	988	1248	1264	910	934	1584	1382	950	1772	1480	1452	2374	1770	1212	1756	1328	1234	0	960	922	1284	812	788	998	1102	0	1088	1060	958	1186	4450	1920	2446
Pyridine	1898	2476	2022	2238	2874	2926	1196	1444	1466	2022	4422	3208	5340	6800	1660	2146	4058	5102	6972	5194	0	1808	4824	5776	5184	7884	2450	3270	6274	5436	2254	2434	5928	3838	6492	6854	2644	2122	3476	3318	3048	2030	1980	3004
Pyridoxine	1066	1092	714	978	280	426	172	0	1476	1480	686	500	5086	4736	712	0	3616	4500	4498	4270	216	0	3710	2946	0	0	0	292	288	0	0	0	0	0	0	142	0	0	412	0	256	0	0	232
Pyrrolidonecarboxylic acid	16712	18698	25124	29260	17198	16324	13660	14442	18802	19602	36752	34636	25020	30010	22054	36814	38162	44922	93074	10646	15460	902	29328	21926	51256	1304	0	7384	30022	32046	10008	9724	11696	11938	15378	12382	12054	12006	8364	7540	8764	10432	22502	24386
Pyruvaldehyde	1134	1062	896	1024	0	1080	964	1166	1528	1040	1044	1032	920	0	986	956	0	1468	1094	1150	1280	912	1100	1544	1030	1102	0	1044	1076	1024	1092	1150	1178	1088	1158	1168	1218	1158	1074	1114	1480	1146	1194	1164
Riboflavin	6898	7296	6092	6560	6996	6540	4174	3928	5038	4378	9506	6606	5634	5766	8102	5368	7640	8242	9078	8900	5950	4526	9428	7942	5796	5290	7296	5996	8342	7642	3250	2800	10738	8610	6906	5820	4236	4834	4876	4342	6678	6440	3478	3974
Ribothymidine	5652	6238	5190	4844	4074	3456	3274	4426	4524	4992	2840	2846	1364	1502	4342	5058	1958	2872	8080	8758	4526	0	5716	5368	6168	6764	8028	6440	12516	9734	5154	6400	1404	1078	5008	4550	4912	6220	5090	4626	7184	6738	8342	8288
Saccharopine	2756	3068	2490	2476	2706	2108	3048	2560	2916	2594	1512	1566	3030	0	2118	0	1944	0	0	0	2106	1960	0	2864	894	862	1114	1044	1116	974	982	862	2014	1742	774	896	1300	1648	1250	1476	1038	1134	1306	1494
Salbutamol	1042	1122	1468	850	1222	1638	702	830	636	530	302	0	232	0	970	942	738	960	2378	2468	566	526	3336	3660	0	0	3402	2848	2308	2928	1278	996	284	342	1658	1940	1778	1654	992	864	2952	2500	718	654
Scopolamine	2324	4104	3272	3122	2504	1784	1346	1630	2008	1908	2532	2142	1696	2232	2466	3384	1870	2848	2904	2370	6398	4050	2476	1986	1884	1866	1108	4370	4284	4096	3008	1990	1914	2122	2814	2480	3562	4454	2688	2294	2026	1096	1954	3276
Serotonin	19678	15624	27356	30140	25754	25210	25386	26204	28468	23426	31138	31956	6616	7172	30078	28956	6334	5210	5306	4956	38994	29562	5988	5076	22406	19612	17996	19714	33200	32760	23512	24428	25936	27986	16750	16572	27936	26066	23642	23248	28890	23320	36748	34642
Spermine	620	868	534	850	552	700	0	244	696	1002	3166	3188	1128	928	448	320	724	790	0	252	204	0	174	304	2180	1944	638	412	688	770	692	686	0	0	1430	1200	354	314	3344	3918	852	1176	0	332
Sphinganine	9272	8726	6916	6652	11274	10824	5112	4570	7068	6508	32302	29962	36152	34726	8616	9672	23816	17156	15288	12932	4066	4024	10332	9682	14020	14268	10032	9940	17518	13454	6304	5358	2464	3030	13322	12074	6832	5900	5322	5624	11952	8502	4620	4580
Sphingosine	17828	15770	21558	19464	21848	23212	12740	13518	15968	14604	71922	74200	63096	71276	22096	20832	50582	48750	30596	28582	12680	10950	20074	22574	58890	55066	34310	31064	48106	47008	18036	19800	4966	6624	43236	33152	20110	23606	17812	16718	25318	23564	15516	18328
Succinylacetone	6194	4620	8684	10362	8852	7476	8534	8676	9698	8316	9774	11054	1726	2056	11748	11124	1042	1360	896	854	13406	11522	1054	1538	6192	5494	5386	6190	8674	9108	7878	7626	8904	8972	6018	4918	9830	8834	8192	7732	9360	9176	12602	12820
Taurocholic acid	962	898	1232	1076	964	968	1220	1330	412	1026	2246	1868	1070	1176	1538	1508	1106	1014	1850	1730	1320	1332	0	0	9440	11122	19428	17718	8212	8482	3508	3218	11574	13226	2370	2116	3162	3250	16794	18474	3372	3780	3638	4524
Tetrahydrocortisone	710	756	650	592	1450	1062	540	400	796	686	904	910	1090	1732	1042	1194	1348	2616	1498	1468	1564	0	1476	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Thymine	2912	3048	2872	2548	2390	1828	1910	2456	2250	2798	1434	1562	696	906	2840	3500	1160	1344	5438	4532	2284	2564	2554	3344	3254	3590	4370	3654	6392	5174	3810	4318	702	652	2558	2390	3266	3110	2918	2670	3696	4082	5654	5142
Thyroxine	1406	1724	2548	2444	1692	1826	1748	1940	1288	1498	1816	1732	1200	1140	1934	1808	462	558	1220	1318	1284	1370	1128	1250	2848	2342	4446	3698	2710	3076	2946	2904	2892	2872	2966	2760	3802	2814	2700	3508	4052	3588	2412	2362
Trans-Aconitic acid	1424	1256	1496	1720	1386	1636	1074	1228	1254	1314	1518	1726	1638	1832	1632	2404	2894	3534	3054	1656	2422	0	1802	2002	3726	0	1270	1236	2182	2072	1534	1024	3006	1680	0	1506	1580	1276	1812	1200	1016	870	1550	1840
Trans-Cinnamic acid	506	612	764	1136	1438	1260	776	1436	854	512	1820	1392	592	492	568	538	760	536	310	472	624	702	352	0	906	550	0	0	1020	548	808	1014	2210	2754	0	0	0	246	264	0	380	0	0	0
Traumatic acid	870	776	732	1100	1178	766	1344	740	1184	958	762	1026	608	756	572	854	1208	1302	452	760	644	836	1240	1032	1420	1272	1052	1166	1448	1050	954	728	1072	920	666	828	1050	1208	1014	760	786	714	1218	1646
Triamterene	1400	1252	0	0	0	0	0	0	598	562	0	482	3838	3882	0	536	2690	3252	6586	7522	0	0	2208	2868	0	0	0	0	352	0	0	218	0	0	258	0	0	0	0	0	0	0	0	0
Trimethylamine	28770	28488	25064	18800	37694	24470	17786	19770	19914	20058	26030	23386	33078	36740	16308	29236	60700	62474	51514	35462	18604	30160	68180	69520	57580	64424	45088	24240	34868	34964	21940	25508	28490	29244	25588	25298	17768	17430	21138	23152	33056	120350	46514	46612
Tryptophanol	840	1012	850	1456	2636	2278	1042	744	1172	1250	338	268	1080	848	660	856	1024	940	450	426	2108	2004	722	824	1498	2240	1616	1348	1310	1360	662	810	7008	6298	1398	1448	994	1320	1648	1142	898	1480	764	616
Tyramine	362	1008	2022	1534	486	0	402	486	1066	828	2010	1708	654	752	590	588	1254	1224	480	604	606	702	1000	852	960	1154	672	802	2624	1894	1566	1126	1066	1178	1100	1106	2072	1594	1824	1200	702	738	1002	970
Uracil	4714	5152	5672	4458	5830	4842	4538	4048	5100	5902	7384	7246	5394	5990	4002	1460	4696	3750	0	4688	0	0	0	6050	2364	0	0	3942	4738	3898	3826	4164	2342	3082	3158	3104	3384	3630	3980	3844	4338	4568	0	128
Urea	5760	6094	6044	6898	5622	4588	3128	4802	4020	5068	3264	2390	3816	3878	4604	5284	6126	6388	8898	5860	10938	6468	10390	8720	9764	10032	8318	6168	9128	7770	5864	7082	6320	7204	7584	6150	6128	5928	5532	5514	8028	10290	9034	8162
Uric acid	169320	167894	168450	182792	121310	130098	95488	96056	126910	128376	142698	148658	102196	115474	157766	187400	123662	127704	23390	69784	107500	51860	90712	88490	182530	107396	78920	135056	167278	170276	111712	120824	97798	99802	127784	118682	139414	142992	113908	103406	167088	161140	155196	161136
Uridine	2860	2818	2922	3344	2548	2846	3448	3964	3728	4432	3818	3586	4486	4682	3532	5932	6896	7844	5514	4502	6340	7690	5474	9598	4768	4892	7516	4014	3794	4286	2240	3436	2928	4348	4120	4284	3614	3602	0	3128	3934	3980	4830	5170
Urocanic acid	1526	1586	966	1274	1290	1074	714	1076	672	1024	6626	6480	3924	4194	0	1516	1664	1230	2890	2096	1052	870	2328	3034	4948	5628	1374	0	0	1122	0	952	1286	1274	2798	2168	0	0	0	0	0	1002	944	1084
Xanthosine	5858	5306	5606	6160	4458	4754	4254	4188	6120	5498	2620	2556	3764	3132	1648	1910	5150	5184	2454	3060	1976	1676	6702	6772	2724	2806	9432	7018	7906	7938	7162	6742	958	846	6088	4864	3068	3772	4108	3210	9112	8234	8316	8082
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Ions	MS/MS	MS/MS score	Δm/z [ppm]	mSigma
1-Methyladenosine	2.13	282.11974	281.11246	[M+H]+	TRUE	977.5	0.311	1.5
11a-Hydroxyprogesterone	0.3	331.22441	330.21713	[M+H]+	TRUE	0	-7.238	15.4
2,3-Diaminopropionic acid	12.29	105.06979	104.06251	[M+H]+	TRUE	0	37.434	24.4
2,4-Diaminobutyric acid	13.29	119.08541	118.07813	[M+H]+	TRUE	0	32.721	26.7
2,5-Furandicarboxylic acid	1.47	157.01083	156.00356	[M+H]+	TRUE	0	-14.751	∞
2-Hydroxyadenine	5	152.05662	151.04934	[M+H]+	TRUE	0	-0.461	∞
2-Hydroxyphenethylamine	2.12	138.09132	137.08404	[M+H]+	TRUE	0	-0.067	4
2-Methoxyestradiol	13.8	303.19331	302.18603	[M+H]+	TRUE	0	-7.333	19.2
2-Oxoarginine	8.13	174.09143	173.08415	[M+H]+	TRUE	0	23.225	10.5
3,4,5-Trimethoxycinnamic acid	8.42	239.08902	238.08174	[M+H]+	TRUE	0	-10.119	14.6
3-Hexenedioic acid	1.77	145.04954	144.04226	[M+H]+	TRUE	333.7	0.139	2.9
3-Indolepropionic acid	9.95	190.08636	189.07907	[M+H]+, [M-H2O+H]+, [M+Na]+	TRUE	389.8	0.483	12.4
3-Methylindole	5.94	132.0807	131.07342	[M+H]+	TRUE	752.6	-0.446	6.4
4-Aminohippuric acid	5.03	195.07407	194.0668	[M+H]+	TRUE	0	-12.014	∞
4-Hydroxyproline	4.91	132.06543	131.05816	[M+H]+	TRUE	938.5	-0.656	∞
5'-Methylthioadenosine	5.8	298.09679	297.08952	[M+H]+	TRUE	984	-0.154	7.1
5-Aminolevulinic acid	5.48	132.06538	131.0581	[M+H]+	TRUE	0	-1.072	∞
5-Hydroxy-L-tryptophan	5.36	221.09171	220.08444	[M+H]+	TRUE	204.8	-1.773	13.5
5-Methoxysalicylic acid	7.92	169.0429	168.03562	[M+H]+	TRUE	429.4	-39.173	8
5-Methoxytryptophol	5.24	192.10201	191.09474	[M+H]+	TRUE	0	0.331	8.6
5-Methylcytidine	0.97	280.09213	257.10299	[M+Na]+, [M+K]+	TRUE	0	6.243	13.2
6-Phosphogluconic acid	6.99	277.03679	276.02951	[M+H]+	TRUE	0	17.841	28.8
7-Dehydrocholesterol	15.59	385.3464	384.33911	[M+H]+, [M-H2O+H]+	TRUE	0	-0.153	14
7-Ketocholesterol	20.83	401.3414	400.33414	[M+H]+, [M+Na]+	TRUE	646.5	-0.033	22
7-Methylguanine	5.06	166.07234	165.06506	[M+H]+	TRUE	0	-0.375	11.9
Acetoin	10.31	89.05985	88.05257	[M+H]+	TRUE	0	1.271	20.2
Acetone	0.32	59.04931	58.04203	[M+H]+	TRUE	0	2.838	∞
Acetylcysteine	13.53	164.03765	163.03037	[M+H]+	TRUE	0	0.187	10.8
Adenine	5.8	136.06172	135.05445	[M+H]+	TRUE	306.6	-0.35	8.4
Adenosine	4.57	268.10406	267.09678	[M+H]+	TRUE	977.8	0.069	10.4
Adenosine monophosphate	6.29	348.07035	347.06308	[M+H]+	TRUE	800.4	0.033	19.3
Aldosterone	11.11	361.20094	360.19366	[M+H]+	TRUE	433.5	0.081	23.3
All-trans-retinoic acid	14.74	301.21618	300.20906	[M+H]+, [M-H2O+H]+	TRUE	386.9	-0.04	18
Alpha-Aspartyl-lysine	12.48	262.13506	261.12778	[M+H]+	TRUE	0	-17.888	∞
Anserine	1.05	241.1296	240.12232	[M+H]+	TRUE	545.6	0.355	16.9
Aspartame	6.39	295.12882	294.12238	[M+H]+, [M+Na]+	TRUE	741.7	-0.079	0.7
Benzocaine	6.39	166.08629	165.07902	[M+H]+	TRUE	0	0.45	3.4
Benzoic acid	2.99	123.04398	122.0367	[M+H]+	TRUE	0	-0.622	7.8
Betaine	1.56	118.08619	117.07891	[M+H]+	TRUE	852.6	-0.583	5.3
Canavanine	7.7	177.0999	176.09262	[M+H]+	TRUE	0	9.373	8.9
Cholesterol sulfate	11.91	467.31587	466.30859	[M+H]+	TRUE	0	-6.372	4.9
Cis-Aconitic acid	2.82	175.02241	174.01514	[M+H]+	TRUE	0	-7.438	∞
Cortexolone	10.74	347.22174	346.21447	[M+H]+, [M-H2O+H]+, [M+Na]+	TRUE	668.7	0.065	1.1
Cortisol	10.01	363.21667	362.2094	[M+H]+	TRUE	346.8	0.311	9
Creatine	1.18	154.05874	131.06949	[M+Na]+, [M+K]+, [M+H]+	TRUE	0	0.441	9.2
Cytidine	1.68	244.09288	243.08561	[M+H]+	TRUE	989.8	-0.015	20.3
Cytosine	1.71	112.05043	111.04315	[M+H]+	TRUE	503.5	-0.775	9.6
D-Glucurono-6,3-lactone	1.82	177.03789	176.03062	[M+H]+	TRUE	0	-9.252	24.1
D-Limonene	9.55	137.13242	136.12514	[M+H]+	TRUE	0	-0.691	5.3
D-Lysine	12.31	147.1136	146.10632	[M+H]+	TRUE	0	4.012	14.4
Daidzein	7.3	255.06515	254.05787	[M+H]+	TRUE	264.9	-0.07	12.1
Deoxycytidine	2.1	228.09803	227.09075	[M+H]+	TRUE	224.6	0.198	10.9
Diaminopimelic acid	12.07	191.10663	190.09935	[M+H]+	TRUE	0	20.921	15.4
Dimethylmalonic acid	5.01	133.04948	132.0422	[M+H]+	TRUE	609	-0.634	6.2
DL-2-aminooctanoic acid	1.54	160.13328	159.126	[M+H]+	TRUE	831.5	0.433	1
Dodecanedioic acid	10.85	213.14636	230.15087	[M-H2O+H]+, [M+Na]+	TRUE	269.5	-10.09	19.9
DUMP	1.92	309.04937	308.04209	[M+H]+	TRUE	0	3.591	15.9
Elaidic acid	16.5	283.26332	282.25605	[M+H]+	TRUE	805.6	0.698	16.6
Epicatechin	9.09	291.08397	290.07669	[M+H]+	TRUE	0	-7.991	22.1
Ethanolamine	13.84	62.06016	61.05289	[M+H]+	TRUE	0	1.84	2.4
Genistein	8.07	271.06011	270.05283	[M+H]+	TRUE	114.6	0.028	∞
Glutathione	1.51	308.09142	307.08414	[M+H]+	TRUE	0	0.886	16.8
Glycerophosphocholine	1.13	258.11018	257.1029	[M+H]+	TRUE	871.7	0.274	0.9
Glycine	4.99	76.03902	75.03175	[M+H]+	TRUE	0	-4.223	29.7
Guanosine	4.73	284.09896	283.09168	[M+H]+	TRUE	990.1	0.046	7.1
Hematoporphyrin IX	16.64	599.28617	598.27889	[M+H]+	TRUE	0	-0.092	20.1
Heptadecanoic acid	21.37	271.26326	270.25598	[M+H]+	TRUE	728.9	0.045	18.5
Hippuric acid	7.07	180.06558	179.05831	[M+H]+	TRUE	444.7	0.348	7
Homovanillic acid	5.69	183.06522	182.05794	[M+H]+	TRUE	0	-0.043	9.3
Hydroxyindoleacetic acid	5.09	192.06559	191.05831	[M+H]+	TRUE	320	0.219	9.1
Hydroxyisocaproic acid	21.57	133.08595	132.07867	[M+H]+	TRUE	588.8	0.191	∞
Hypoxanthine	4.74	137.04571	136.03842	[M+H]+, [M-H2O+H]+, [M+Na]+	TRUE	890.4	-0.617	6.7
Indole	5.94	118.06494	117.05893	[M+H]+, [M+Na]+	TRUE	741.4	-1.669	2.5
Indole-3-carboxylic acid	1.48	162.05029	161.04302	[M+H]+	TRUE	0	-28.77	∞
Indoleacrylic acid	5.94	188.07056	187.0633	[M+H]+, [M-H2O+H]+	TRUE	598.9	-0.251	11.8
Indolelactic acid	8.31	206.08119	205.07389	[M+H]+, [M+Na]+, [M-H2O+H]+	TRUE	360.5	0.007	7.8
Inosine	4.75	269.08798	268.0807	[M+H]+	TRUE	993.7	-0.406	3.6
Isocitric acid	2.23	215.0163	192.02712	[M+Na]+, [M+H]+	TRUE	0	0.371	1.4
Isovalerylcarnitine	6.3	246.17003	245.16275	[M+H]+	TRUE	936.5	0.166	5.5
Kynurenic acid	6.49	190.04998	189.04271	[M+H]+	TRUE	398.2	0.489	7
L-Acetylcarnitine	1.77	204.12308	203.1158	[M+H]+	TRUE	928.1	0.208	15.7
L-Alanine	1.13	90.05506	89.04779	[M+H]+	TRUE	0	1.195	∞
L-Arginine	1.07	175.11906	174.11178	[M+H]+	TRUE	920.3	0.593	9.4
L-Aspartyl-L-phenylalanine	5.23	281.10841	280.10113	[M+H]+	TRUE	121.4	-17.032	∞
L-Carnitine	1.11	162.11255	161.10527	[M+H]+	TRUE	771.2	0.382	1.3
L-Dopa	5.35	198.07388	197.0666	[M+H]+	TRUE	0	-11.128	∞
L-Fucose	8.27	165.07595	164.06867	[M+H]+	TRUE	0	1.206	∞
L-Glutamine	11.08	147.08046	146.07318	[M+H]+	TRUE	0	27.699	20.7
L-Kynurenine	5.09	209.09211	208.08483	[M+H]+	TRUE	510.9	0.178	8.4
L-Leucine	2.71	132.10188	131.0946	[M+H]+	TRUE	939.3	-0.247	3.1
L-Methionine	1.91	150.05834	149.05107	[M+H]+	TRUE	921.7	0.103	9.9
L-Norleucine	6.09	132.10186	131.09459	[M+H]+	TRUE	0	-0.203	5.6
L-Phenylalanine	5.13	166.08627	165.07883	[M+H]+, [M+K]+, [M+Na]+	TRUE	984.9	0.315	8.8
L-Proline	2.14	116.07056	115.06328	[M+H]+	TRUE	0	-0.555	4.5
L-Tryptophan	5.94	205.09715	204.08987	[M+H]+	TRUE	714.4	0.005	8.6
L-Tyrosine	2.12	182.08127	181.07399	[M+H]+	TRUE	977.7	0.642	21.5
L-Valine	5.04	118.08615	117.07887	[M+H]+	TRUE	515.1	-0.667	5.7
Levoglucosan	1.19	163.06016	162.05284	[M+H]+, [M-H2O+H]+	TRUE	0	0.331	7.8
Linoleic acid	15.26	281.24752	280.24033	[M+H]+, [M+Na]+, [M-H2O+H]+	TRUE	896.8	0.075	13.9
m-Coumaric acid	5.38	165.0545	164.04722	[M+H]+	TRUE	0	-0.726	∞
m-Cresol	5.13	91.05421	108.0587	[M-H2O+H]+, [M+Na]+	TRUE	879.6	-0.206	6.3
Methylhippuric acid	7.51	216.06404	193.07435	[M+Na]+, [M+H]+	TRUE	0	4.377	7
Metoprolol	6.66	268.19075	267.18347	[M+H]+	TRUE	130.5	-0.142	20.8
Myristic acid	16.83	211.20579	228.2091	[M-H2O+H]+, [M+H]+	TRUE	435.4	0.678	14.4
N-Acetyl-L-phenylalanine	8.02	208.09696	207.08969	[M+H]+	TRUE	798.9	0.689	∞
N-Methylhydantoin	1.84	115.05017	114.04289	[M+H]+	TRUE	0	-0.308	∞
N1-Acetylspermine	15.26	245.22676	244.21949	[M+H]+	TRUE	0	-27.914	7.5
Naproxen	2.11	231.0978	230.09052	[M+H]+	TRUE	0	-16.512	24.3
Naringenin	8.08	273.07576	272.06848	[M+H]+	TRUE	0	-0.23	25.6
Niacinamide	2.14	123.05522	122.04795	[M+H]+	TRUE	901.5	-0.611	4.9
Normetanephrine	5.04	184.09693	183.08966	[M+H]+	TRUE	124.6	0.616	8.9
Nutriacholic acid	20.09	413.26639	390.27714	[M+Na]+, [M+K]+, [M+H]+	TRUE	0	0.119	2
o-Tyrosine	5.38	182.08098	181.07371	[M+H]+	TRUE	0	-1.033	7.6
Octadecanedioic acid	13.28	337.23502	314.24571	[M+Na]+, [M-H2O+H]+	TRUE	0	0.559	9.3
Oxypurinol	5.01	153.04068	152.0334	[M+H]+	TRUE	336	-0.108	6.5
p-Octopamine	2.73	154.08396	153.07668	[M+H]+	TRUE	0	-14.872	12.6
Pantothenic acid	5.51	220.118	219.11073	[M+H]+, [M-H2O+H]+	TRUE	454.7	0.216	2.9
Phenol	2.98	95.04912	94.04185	[M+H]+	TRUE	0	-0.23	5.2
Phenylacetaldehyde	12.29	121.06472	120.05744	[M+H]+	TRUE	852.6	-0.59	∞
Phenylpropiolic acid	2.56	147.04848	146.0412	[M+H]+	TRUE	136.9	23.668	19.7
Pipecolic acid	1.71	130.08626	129.07898	[M+H]+	TRUE	0	0.017	∞
Pyridine	2.14	80.04963	79.04235	[M+H]+	TRUE	958.2	2.126	4.1
Pyridoxine	5.64	170.08131	169.07403	[M+H]+	TRUE	130.4	0.178	5.9
Pyrrolidonecarboxylic acid	2.32	130.04982	129.04254	[M+H]+	TRUE	650.5	-0.492	0.8
Pyruvaldehyde	21.2	73.0285	72.02123	[M+H]+	TRUE	0	1.343	∞
Riboflavin	6.83	377.14536	376.13808	[M+H]+	TRUE	848	-0.315	7.9
Ribothymidine	1.47	259.09258	258.0853	[M+H]+	TRUE	797.3	0.431	18.3
Saccharopine	11.83	277.14125	276.13398	[M+H]+	TRUE	103.9	6.768	11.8
Salbutamol	12.08	240.15703	239.14976	[M+H]+	TRUE	131.5	-9.343	15.2
Scopolamine	2.11	304.15035	303.14307	[M+H]+	TRUE	106.3	-13.106	∞
Serotonin	4.78	177.10233	176.09505	[M+H]+	TRUE	866	0.408	1.9
Spermine	0.77	203.22317	202.2159	[M+H]+	TRUE	500.3	0.934	5.9
Sphinganine	11.84	302.30536	301.29813	[M+H]+, [M-H2O+H]+	TRUE	982.5	-0.142	14.4
Sphingosine	11.58	282.27919	299.2825	[M-H2O+H]+, [M+H]+	TRUE	944.1	0.066	2.7
Succinylacetone	4.78	159.06838	158.06111	[M+H]+	TRUE	0	20.099	∞
Taurocholic acid	11.4	498.2884	515.29175	[M-H2O+H]+, [M+H]+, [M+Na]+	TRUE	937.3	-0.109	22.8
Tetrahydrocortisone	10.63	365.23201	364.22473	[M+H]+	TRUE	207.7	-0.662	∞
Thymine	1.47	127.05016	126.04289	[M+H]+	TRUE	214.4	-0.304	3.5
Thyroxine	10.07	777.6939	776.68663	[M+H]+	TRUE	628.6	0.127	12.3
Trans-Aconitic acid	2.22	175.0237	174.01643	[M+H]+	TRUE	673.6	-0.065	∞
Trans-Cinnamic acid	7.51	149.05972	148.05244	[M+H]+	TRUE	380.7	0.615	9.2
Traumatic acid	8.9	229.14143	228.13415	[M+H]+	TRUE	0	-8.657	12.8
Triamterene	4.97	254.11354	253.10627	[M+H]+	TRUE	172.2	-5.502	9.2
Trimethylamine	1.78	60.08091	59.07364	[M+H]+	TRUE	968.3	2.291	4.2
Tryptophanol	5.68	162.09148	161.0842	[M+H]+	TRUE	106.8	0.693	9.6
Tyramine	6.27	138.09128	137.084	[M+H]+	TRUE	0	-0.454	∞
Uracil	3.27	113.03443	112.02716	[M+H]+	TRUE	948.6	-1.005	16.5
Urea	1.13	61.03979	60.03251	[M+H]+	TRUE	484.7	2.547	2.6
Uric acid	2.17	169.03555	168.02828	[M+H]+	TRUE	806.9	-0.126	2.8
Uridine	1.89	245.07693	244.06965	[M+H]+	TRUE	136.6	0.447	10.6
Urocanic acid	1.9	139.05021	138.04293	[M+H]+	TRUE	388.5	0.037	7
Xanthosine	5.01	285.08291	284.07563	[M+H]+	TRUE	912.5	-0.176	11.4
METABOLITES_END
#END