#METABOLOMICS WORKBENCH Jayalakshmi_1234_20220714_031650 DATATRACK_ID:3338 STUDY_ID:ST002248 ANALYSIS_ID:AN003674 PROJECT_ID:PR001436
VERSION             	1
CREATED_ON             	August 8, 2022, 11:02 pm
#PROJECT
PR:PROJECT_TITLE                 	Quantitative multi-Omics analysis of paclitaxel-loaded
PR:PROJECT_TITLE                 	Poly(lactide-co-glycolide) nanoparticles for identification of potential
PR:PROJECT_TITLE                 	biomarkers for head and neck cancer
PR:PROJECT_TYPE                  	LC-MS/MS
PR:PROJECT_SUMMARY               	Chemotherapeutic agents are limited by their narrow therapeutic index and high
PR:PROJECT_SUMMARY               	risk for toxicity. The use of nanoparticles (NPs) as carriers for
PR:PROJECT_SUMMARY               	chemotherapeutic agents has considerably increased the therapeutic effect of
PR:PROJECT_SUMMARY               	those drugs by improving their bioavailability and altering their
PR:PROJECT_SUMMARY               	bio-distribution profile. Untargeted metabolomics has emerged as potential
PR:PROJECT_SUMMARY               	approach to understand better tumor progression and treatment outcome of
PR:PROJECT_SUMMARY               	multiple cancer cell types. Herein, we have employed LCMS/MS based untargeted
PR:PROJECT_SUMMARY               	metabolomics to pinpoint differences in metabolic profile of head and neck
PR:PROJECT_SUMMARY               	squamous cell carcinomas FaDu, when treated with anticancer Paclitaxel (PTX)
PR:PROJECT_SUMMARY               	delivered as free drugversus Paclitaxel-loaded poly(lactide-co-glycolide)
PR:PROJECT_SUMMARY               	nanoparticle (PXT-PLGA-NPs). The experimental design include four groups treated
PR:PROJECT_SUMMARY               	with DMSO (control), treated with drug free PXT, PXT-PLGA-NPs and PLGA-NPs
PR:PROJECT_SUMMARY               	without PXT. Data was analyzed using MetaboScape (V4, Bruker Daltonics) platform
PR:PROJECT_SUMMARY               	and matched to Bruker Human Metabolome Data Base (HMDB) spectral library 2.0. We
PR:PROJECT_SUMMARY               	identified and total of 162 high confident assigned metabolites. Principle
PR:PROJECT_SUMMARY               	component analysis of the metabolites revealed that PTX free drug clustered
PR:PROJECT_SUMMARY               	together with PXT-PLGA-NPs, whereas control and PLGA-NPs without PXT clustered
PR:PROJECT_SUMMARY               	away from drug treated cells but apart from each other (see figure below).
PR:PROJECT_SUMMARY               	Further group pairwise comparisons indicated 37 metabolites significantly
PR:PROJECT_SUMMARY               	(p<0.05) dysregulated between PTX free drug and PXT-PLGA-NPs. Of these, it is
PR:PROJECT_SUMMARY               	worthy highlight metabolites that became more abundant with PXT-PLGA-NPs
PR:PROJECT_SUMMARY               	treatment, such as 5-Thymidyclic acid 7. 8 fold change (FC) and
PR:PROJECT_SUMMARY               	3,4,5-Trimethoxycinnamic acid that have been associated previously associated
PR:PROJECT_SUMMARY               	with effective anticancer drug treatment (Quinn et al. 2015; Anantharaju et al.
PR:PROJECT_SUMMARY               	2017). The results are in line with our pervious findings supporting a more
PR:PROJECT_SUMMARY               	effective antidrug treatment using NP and we indicate a number of metabolites
PR:PROJECT_SUMMARY               	that are potential markers for monitoring the efficacy antidrug treatment.
PR:INSTITUTE                     	University of Sharjah
PR:DEPARTMENT                    	Sharjah Institute for Medical Research
PR:LABORATORY                    	Drug Delivery
PR:LAST_NAME                     	Jagal
PR:FIRST_NAME                    	Jayalakshmi
PR:ADDRESS                       	SIMR, Medical Campus, University of Sharjah, 27272, Sharjah
PR:EMAIL                         	jjagal@sharjah.ac.ae
PR:PHONE                         	+971552863009
#STUDY
ST:STUDY_TITLE                   	Quantitative multi-Omics analysis of paclitaxel-loaded
ST:STUDY_TITLE                   	Poly(lactide-co-glycolide) nanoparticles for identification of potential
ST:STUDY_TITLE                   	biomarkers for head and neck cancer
ST:STUDY_SUMMARY                 	The narrow therapeutic index and significant potential for toxicity of
ST:STUDY_SUMMARY                 	chemotherapeutic drugs are two of the factors that restrict their use. Because
ST:STUDY_SUMMARY                 	of the usage of nanoparticles (NPs) as carriers for chemotherapeutic agents, the
ST:STUDY_SUMMARY                 	therapeutic efficacy of these treatments has been significantly boosted. This
ST:STUDY_SUMMARY                 	was accomplished by increasing the bioavailability of the pharmaceuticals and
ST:STUDY_SUMMARY                 	changing the bio-distribution profile of the drugs. Untargeted metabolomics has
ST:STUDY_SUMMARY                 	recently risen to the forefront as a potentially useful method for better
ST:STUDY_SUMMARY                 	comprehending the growth of tumours and the treatment outcomes of many kinds of
ST:STUDY_SUMMARY                 	cancer cells. In the current study, we used LCMS/MS-based untargeted
ST:STUDY_SUMMARY                 	metabolomics to identify differences in the metabolic profile of head and neck
ST:STUDY_SUMMARY                 	squamous cell carcinomas FaDu that were treated with the anticancer drug
ST:STUDY_SUMMARY                 	paclitaxel (PTX) delivered as free drug versus paclitaxel-loaded
ST:STUDY_SUMMARY                 	poly(lactide-co-glycolide) nanoparticles (PXT-PLGA-NPs). The experimental design
ST:STUDY_SUMMARY                 	consisted of four groups: those treated with DMSO (serving as a control), those
ST:STUDY_SUMMARY                 	treated with drug-free PXT, those treated with PXT-PLGA-NPs, and those treated
ST:STUDY_SUMMARY                 	with PLGA-NPs that lacked PTX. MetaboScape (V4, Bruker Daltonics) was used as
ST:STUDY_SUMMARY                 	the platform for the data analysis, and the results were compared to the Bruker
ST:STUDY_SUMMARY                 	Human Metabolome Data Base (HMDB) spectrum library 2.0. We found a total of 162
ST:STUDY_SUMMARY                 	metabolites with a high level of confidence ascribed to them. The principal
ST:STUDY_SUMMARY                 	component analysis of the metabolites showed that PTX-free drugs grouped along
ST:STUDY_SUMMARY                 	with PXT-PLGA-NPs, but the control and PLGA-NPs without PXT clustered apart from
ST:STUDY_SUMMARY                 	drug-treated cells but together with each other. In further group pairwise
ST:STUDY_SUMMARY                 	comparisons, it was shown that 37 metabolites were substantially dysregulated (p
ST:STUDY_SUMMARY                 	0.05) between the PTX-free medication and the PXT-PLGA-NPs. Out of these, it is
ST:STUDY_SUMMARY                 	important to call attention to the metabolites that became more abundant as a
ST:STUDY_SUMMARY                 	result of treatment with PXT-PLGA-NPs. These include 5-Thymidyclic acid with a
ST:STUDY_SUMMARY                 	7.8-fold change (FC) and 3,4,5-Trimethoxycinnamic acid, both of which have been
ST:STUDY_SUMMARY                 	linked in the past to effective anticancer drug treatment (Quinn et al. 2015;
ST:STUDY_SUMMARY                 	Anantharaju et al. 2017). The findings suggest a more successful anti-drug
ST:STUDY_SUMMARY                 	therapy that makes use of NP, and also indicate a number of metabolites that
ST:STUDY_SUMMARY                 	have the potential to serve as indicators for determining how well an antidrug
ST:STUDY_SUMMARY                 	treatment is working. Our previous findings are consistent with these findings.
ST:INSTITUTE                     	University of Sharjah
ST:DEPARTMENT                    	Sharjah institute of medical research
ST:LABORATORY                    	Drug Delivery
ST:LAST_NAME                     	Jagal
ST:FIRST_NAME                    	Jayalakshmi
ST:ADDRESS                       	Sharjah
ST:EMAIL                         	jjagal@sharjh.ac.ae
ST:PHONE                         	0552863009
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 02_1_12_1_945	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 02_1_12_1_945.d
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 02_2_12_1_946	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 02_2_12_1_946.d
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 03_1_13_1_947	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 03_1_13_1_947.d
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 03_2_13_1_948	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 03_2_13_1_948.d
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 04_1_14_1_949	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 04_1_14_1_949.d
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 04_2_14_1_950	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 04_2_14_1_950.d
SUBJECT_SAMPLE_FACTORS           	-	nP 01_1_19_1_959	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 01_1_19_1_959.d
SUBJECT_SAMPLE_FACTORS           	-	nP 01_2_19_1_960	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 01_2_19_1_960.d
SUBJECT_SAMPLE_FACTORS           	-	nP 02_1_20_1_961	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 02_1_20_1_961.d
SUBJECT_SAMPLE_FACTORS           	-	nP 02_2_20_1_962	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 02_2_20_1_962.d
SUBJECT_SAMPLE_FACTORS           	-	nP 03_1_21_1_963	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 03_1_21_1_963.d
SUBJECT_SAMPLE_FACTORS           	-	nP 03_2_21_1_964	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 03_2_21_1_964.d
SUBJECT_SAMPLE_FACTORS           	-	nP 04_1_22_1_965	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 04_1_22_1_965.d
SUBJECT_SAMPLE_FACTORS           	-	nP 04_2_22_1_966	Treatment:PTX-PLGA Nanoparticle	RAW_FILE_NAME=nP 04_2_22_1_966.d
SUBJECT_SAMPLE_FACTORS           	-	Control 01_1_7_1_935	Treatment:Control	RAW_FILE_NAME=Control 01_1_7_1_935.d
SUBJECT_SAMPLE_FACTORS           	-	Control 01_2_7_1_936	Treatment:Control	RAW_FILE_NAME=Control 01_2_7_1_936.d
SUBJECT_SAMPLE_FACTORS           	-	Control 02_1_8_1_937	Treatment:Control	RAW_FILE_NAME=Control 02_1_8_1_937.d
SUBJECT_SAMPLE_FACTORS           	-	Control 02_2_8_1_938	Treatment:Control	RAW_FILE_NAME=Control 02_2_8_1_938.d
SUBJECT_SAMPLE_FACTORS           	-	Control 03_1_9_1_939	Treatment:Control	RAW_FILE_NAME=Control 03_1_9_1_939.d
SUBJECT_SAMPLE_FACTORS           	-	Control 03_2_9_1_940	Treatment:Control	RAW_FILE_NAME=Control 03_2_9_1_940.d
SUBJECT_SAMPLE_FACTORS           	-	Control 04_1_10_1_941	Treatment:Control	RAW_FILE_NAME=Control 04_1_10_1_941.d
SUBJECT_SAMPLE_FACTORS           	-	Control 04_2_10_1_942	Treatment:Control	RAW_FILE_NAME=Control 04_2_10_1_942.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 01_1_15_1_951	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 01_1_15_1_951.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 01_2_15_1_952	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 01_2_15_1_952.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 02_1_16_1_953	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 02_1_16_1_953.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 02_2_16_1_954	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 02_2_16_1_954.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 03_1_17_1_955	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 03_1_17_1_955.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 03_2_17_1_956	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 03_2_17_1_956.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 04_1_18_1_957	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 04_1_18_1_957.d
SUBJECT_SAMPLE_FACTORS           	-	DF nP 04_2_18_1_958	Treatment:Drug Free PLGA Nanoparticle	RAW_FILE_NAME=DF nP 04_2_18_1_958.d
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 01_1_11_1_943	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 01_1_11_1_943.d
SUBJECT_SAMPLE_FACTORS           	-	Free Drug 01_2_11_1_944	Treatment:Free PTX	RAW_FILE_NAME=Free Drug 01_2_11_1_944.d
#COLLECTION
CO:COLLECTION_SUMMARY            	The process of extracting metabolites from FaDu cells was carried out in a
CO:COLLECTION_SUMMARY            	manner that was similar to that which was utilized for the extraction of
CO:COLLECTION_SUMMARY            	proteins. Following the addition of PTX (40 μM), PTX-PLGA NPs (40 μM), and
CO:COLLECTION_SUMMARY            	drug-free PLGA NPs to the culture medium, the media was changed to PBS, and the
CO:COLLECTION_SUMMARY            	cells were scraped off the plates using cell scrapers. After that, the detached
CO:COLLECTION_SUMMARY            	cell pellets were collected by centrifuging them at a speed of 15000 rpm for ten
CO:COLLECTION_SUMMARY            	minutes at a temperature of 4 degrees Celsius using a Universal 320R Benchtop
CO:COLLECTION_SUMMARY            	Centrifuge (Hettich, Beverly, Massachusetts, United States). The collected cell
CO:COLLECTION_SUMMARY            	pellets were first treated with 0.1 % FA in methanol, which was followed by
CO:COLLECTION_SUMMARY            	sonication using a probe ultrasonicator Q500 (Terra Universal, Inc., Fullerton,
CO:COLLECTION_SUMMARY            	California, USA) for 30 seconds at 30 %amplitude 16. This was done in order to
CO:COLLECTION_SUMMARY            	release a wide variety of metabolites. After that, the samples were centrifuged
CO:COLLECTION_SUMMARY            	at 15,000 rpm for 10 minutes at 4 degrees Celsius, and the upper phase was
CO:COLLECTION_SUMMARY            	transferred into LC vials so that it could be dried further using a Genevac
CO:COLLECTION_SUMMARY            	evaporator (SP Industries, Warminster, PA, USA). After the reaction was halted
CO:COLLECTION_SUMMARY            	with formic acid (FA) at a concentration of one percent, it was dried using a
CO:COLLECTION_SUMMARY            	Genevac evaporator. In preparation for subsequent LC-MS/MS examination, the
CO:COLLECTION_SUMMARY            	dried samples were kept at a temperature of 80 degrees Celsius. The version 4.0
CO:COLLECTION_SUMMARY            	of MetaboScape was used for both the processing and the statistical analysis
CO:COLLECTION_SUMMARY            	(Bruker Daltonics). Analyte bucketing and identification were accomplished by
CO:COLLECTION_SUMMARY            	using the software that was made available to us called T-ReX 2D/3D workflow.
CO:COLLECTION_SUMMARY            	The settings that were used were as follows: an intensity threshold of larger
CO:COLLECTION_SUMMARY            	than 1000 counts and a peak duration of equal to 7 spectra or higher.
CO:COLLECTION_SUMMARY            	Quantification of features was carried out by calculating peak area and for
CO:COLLECTION_SUMMARY            	statistical analysis, only characteristics that were present in at least three
CO:COLLECTION_SUMMARY            	out of twelve samples for each cell type were taken into account. On import, the
CO:COLLECTION_SUMMARY            	spectra of the analyte were averaged, and additional consideration was given to
CO:COLLECTION_SUMMARY            	just those features that eluted between 0.3 and 25 minutes and had mz values
CO:COLLECTION_SUMMARY            	between 50 and 1000. Using a two-tailed independent Student’s t-test, a
CO:COLLECTION_SUMMARY            	comparison was made between each drug treatment condition and DMSO-only treated
CO:COLLECTION_SUMMARY            	controls. It was shown that there were significantly differently abundant
CO:COLLECTION_SUMMARY            	metabolites between the two groups. As a result of this, volcano plots were
CO:COLLECTION_SUMMARY            	developed in order to visualize and display the significance (p-value) of
CO:COLLECTION_SUMMARY            	dysregulation of cellular metabolites, along with the fold changes associated
CO:COLLECTION_SUMMARY            	with each condition. Metabo analyst, which can be found at
CO:COLLECTION_SUMMARY            	https://www.metaboanalyst.ca, was used in order to carry out functional
CO:COLLECTION_SUMMARY            	enrichment studies. Analyte metabolite identification was carried out by making
CO:COLLECTION_SUMMARY            	use of both MS2 spectra and retention time (RT), although the MS/MS spectra were
CO:COLLECTION_SUMMARY            	required as a bare minimum for a valid identification to be made. We conducted
CO:COLLECTION_SUMMARY            	annotation using Bruker's version of the Human Metabolome Database (HMDB-4.0)
CO:COLLECTION_SUMMARY            	for the set of compounds that satisfied this requirement, either by using MS/MS
CO:COLLECTION_SUMMARY            	alone or by utilizing MS/MS plus RT. All of the chosen compounds were then
CO:COLLECTION_SUMMARY            	compared to this library to find a match. These putatively matching features
CO:COLLECTION_SUMMARY            	were filtered by considering for those each feature with the highest annotation
CO:COLLECTION_SUMMARY            	quality score (AQ score) among other putative matches for the same metabolite,
CO:COLLECTION_SUMMARY            	i.e., those features exhibiting the best fit across the greatest number of
CO:COLLECTION_SUMMARY            	factors such as retention time, MS/MS, m/z values, analyte list, and spectral
CO:COLLECTION_SUMMARY            	library matching were ranked first for the associated identifier.
CO:SAMPLE_TYPE                   	Head and neck Cancer cell line
#TREATMENT
TR:TREATMENT_SUMMARY             	The extraction of metabolites from FaDu cells was carried out following a
TR:TREATMENT_SUMMARY             	similar procedure used in protein extraction. After treatment with PTX (40μM),
TR:TREATMENT_SUMMARY             	PTX-PLGA NPs (40 μM), drug-free PLGA NPs and culture media, PBS replaced media
TR:TREATMENT_SUMMARY             	and the cells were collected from the dishes using cell scrapers. The detached
TR:TREATMENT_SUMMARY             	cell pellets were then collected by centrifugation at 15000 rpm for 10 min at
TR:TREATMENT_SUMMARY             	4oC using Universal 320R Benchtop Centrifuge (Hettich, Beverly, MA, USA) to
TR:TREATMENT_SUMMARY             	remove excess PBS. To release a broad range of metabolites, the collected cell
TR:TREATMENT_SUMMARY             	pellets were first treated with 0.1% FA in methanol followed by sonication using
TR:TREATMENT_SUMMARY             	probe ultrasonicator Q500 (Terra Universal, Inc, Fullerton, CA, USA)for 30 sec
TR:TREATMENT_SUMMARY             	at 30% amplitude 16. The samples were then centrifuged at 15,000 rpm for 10
TR:TREATMENT_SUMMARY             	minutes at 4oC, and the upper phase was transferred into LC vials for further
TR:TREATMENT_SUMMARY             	drying using a Genevac evaporator (SP Industries, Warminster, PA, USA). The
TR:TREATMENT_SUMMARY             	reaction was stopped with 1% formic acid (FA) followed by drying using a Genevac
TR:TREATMENT_SUMMARY             	evaporator. Dried samples were stored at −80 °C for further LC-MS/MS
TR:TREATMENT_SUMMARY             	analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	After treatment with PTX (40μM), PTX-PLGA NPs (40 μM), drug-free PLGA NPs and
SP:SAMPLEPREP_SUMMARY            	culture media , PBS replaced media and the cells were collected from the dishes
SP:SAMPLEPREP_SUMMARY            	using cell scrapers. The detached cell pellets were then collected by
SP:SAMPLEPREP_SUMMARY            	centrifugation at 15000 rpm for 10 min at 4oC using Universal 320R Benchtop
SP:SAMPLEPREP_SUMMARY            	Centrifuge (Hettich, Beverly, MA, USA) to remove excess PBS. To release a broad
SP:SAMPLEPREP_SUMMARY            	range of metabolites, the collected cell pellets were first treated with 0.1% FA
SP:SAMPLEPREP_SUMMARY            	in methanol followed by sonication using probe ultrasonicator Q500 (Terra
SP:SAMPLEPREP_SUMMARY            	Universal, Inc, Fullerton, CA, USA)for 30 sec at 30% amplitude 16. The samples
SP:SAMPLEPREP_SUMMARY            	were then centrifuged at 15,000 rpm for 10 minutes at 4oC, and the upper phase
SP:SAMPLEPREP_SUMMARY            	was transferred into LC vials for further drying using a Genevac evaporator (SP
SP:SAMPLEPREP_SUMMARY            	Industries, Warminster, PA, USA). The reaction was stopped with 1% formic acid
SP:SAMPLEPREP_SUMMARY            	(FA) followed by drying using a Genevac evaporator. Dried samples were stored at
SP:SAMPLEPREP_SUMMARY            	−80 °C for further LC-MS/MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Bruker Elute
CH:COLUMN_NAME                   	Hamilton Intensity Solo 2 C18
CH:FLOW_GRADIENT                 	1%B to 99%B in 15 min
CH:FLOW_RATE                     	250 uL/min
CH:COLUMN_TEMPERATURE            	35
CH:SOLVENT_A                     	Water (0.1% Formic Acid)
CH:SOLVENT_B                     	ACN (0.1% Formic Acid)
#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                   	Processing and statistical analysis were performed using MetaboScape® 4.0
MS:MS_COMMENTS                   	(Bruker Daltonics). Analyte bucketing and identification were done using the
MS:MS_COMMENTS                   	software provided available T-ReX 2D/3D workflow with the following parameters:
MS:MS_COMMENTS                   	intensity threshold greater than 1000 counts and peak length equal to 7 spectra
MS:MS_COMMENTS                   	or greater. Feature quantitation was, performed using peak area and , for
MS:MS_COMMENTS                   	features present in at least 3 (of 12) samples (per cell type) were considered
MS:MS_COMMENTS                   	for statistical analysis. Analyte MS2 spectra were averaged on import and only
MS:MS_COMMENTS                   	features eluting between 0.3 and 25 min with mz between 50 and 1000 were
MS:MS_COMMENTS                   	considered further.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	Control 01_1_7_1_935	Control 01_2_7_1_936	Control 02_1_8_1_937	Control 02_2_8_1_938	Control 03_1_9_1_939	Control 03_2_9_1_940	Control 04_1_10_1_941	Control 04_2_10_1_942	DF nP 01_1_15_1_951	DF nP 01_2_15_1_952	DF nP 02_1_16_1_953	DF nP 02_2_16_1_954	DF nP 03_1_17_1_955	DF nP 03_2_17_1_956	DF nP 04_1_18_1_957	DF nP 04_2_18_1_958	Free Drug 01_1_11_1_943	Free Drug 01_2_11_1_944	Free Drug 02_1_12_1_945	Free Drug 02_2_12_1_946	Free Drug 03_1_13_1_947	Free Drug 03_2_13_1_948	Free Drug 04_1_14_1_949	Free Drug 04_2_14_1_950	nP 01_1_19_1_959	nP 01_2_19_1_960	nP 02_1_20_1_961	nP 02_2_20_1_962	nP 03_1_21_1_963	nP 03_2_21_1_964	nP 04_1_22_1_965	nP 04_2_22_1_966
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Drug Free PLGA Nanoparticle	Treatment:Drug Free PLGA Nanoparticle	Treatment:Drug Free PLGA Nanoparticle	Treatment:Drug Free PLGA Nanoparticle	Treatment:Drug Free PLGA Nanoparticle	Treatment:Drug Free PLGA Nanoparticle	Treatment:Drug Free PLGA Nanoparticle	Treatment:Drug Free PLGA Nanoparticle	Treatment:Free PTX	Treatment:Free PTX	Treatment:Free PTX	Treatment:Free PTX	Treatment:Free PTX	Treatment:Free PTX	Treatment:Free PTX	Treatment:Free PTX	Treatment:PTX-PLGA Nanoparticle	Treatment:PTX-PLGA Nanoparticle	Treatment:PTX-PLGA Nanoparticle	Treatment:PTX-PLGA Nanoparticle	Treatment:PTX-PLGA Nanoparticle	Treatment:PTX-PLGA Nanoparticle	Treatment:PTX-PLGA Nanoparticle	Treatment:PTX-PLGA Nanoparticle
1,3,5-Trimethoxybenzene	1080	892	1026	1018	1244	1218	1044	1266	988	1298	1110	1608	1188	1020	916	962	1174	766	1098	950	1868	1406	1338	1530	1654	1260	1004	1242	1118	1340	650	1100
1-Butanol	10420	73592	12928	16400	15776	28492	15204	14274	17202	11148	14458	13956	10066	12200	16204	15886	14588	16106	16876	16390	16244	18608	9180	11190	18088	22306	18512	18074	18106	129932	19458	14864
1-Methylhistidine	1698	1160	1374	1168	932	1212	862	834	1108	876	1064	1340	1120	1348	992	1146	1086	998	796	882	1026	806	708	1090	774	834	1224	620	1062	1076	1216	1070
1-Methylnicotinamide	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6616	0	0	3338	0	0	3132	0	0	0	0	0	0	2278	0
11a-Hydroxyprogesterone	2732	2624	3334	2076	1996	1328	1154	730	784	1052	0	0	710	0	1012	692	1174	886	708	1032	828	866	578	556	1978	2442	968	714	596	0	586	488
17-Hydroxyprogesterone	1320	1410	1160	1878	1306	1106	1784	1232	1752	1288	1134	1238	1374	1654	0	1108	1200	1046	1076	1418	1058	1180	1002	1132	662	1068	1114	1228	1152	862	1408	894
17a-Ethynylestradiol	1114	1268	1384	1444	1426	1468	1550	848	1176	992	1468	1634	1044	1194	1090	1032	1750	1448	1262	1276	1528	1678	992	1266	1080	1174	1464	948	1754	1082	806	844
2,3-Diaminopropionic acid	622	428	740	688	1260	552	1244	872	640	696	638	660	546	276	424	170	396	512	620	428	444	370	1732	736	1268	1308	680	824	686	646	634	572
2,5-Furandicarboxylic acid	1218	984	828	1234	862	536	1034	586	912	794	748	714	718	590	974	1094	926	812	818	1056	1232	950	936	690	866	1110	1140	1100	1050	876	788	1202
2-Hydroxy-3-methylbutyric acid	5654	4958	4182	3800	2786	2810	4552	3752	4792	3750	4240	4660	2950	4468	5166	3486	4076	4092	4106	3612	3058	4070	2832	2664	3990	4258	4804	3784	3514	4228	3572	3758
2-Hydroxyadenine	2002	0	384	488	996	778	1018	344	826	944	990	1478	790	354	870	1064	1436	474	806	1084	552	734	1578	718	408	766	1464	530	280	728	682	1104
2-Hydroxybutyric acid	0	3884	5462	4868	3934	5020	6658	4738	5148	7524	5550	4198	3978	4460	6178	5232	5726	3136	3542	4816	3050	5306	3940	3382	6012	4786	6060	6552	5452	4662	4870	6290
2-Hydroxycaproic acid	164	0	168	0	256	264	196	0	270	378	0	302	512	370	0	0	0	0	0	130	242	1152	736	488	4002	3832	376	0	144	3854	0	300
2-Isopropylmalic acid	1058	1256	1058	986	1018	892	968	1118	1276	1016	1242	1402	1492	806	996	1100	1316	1346	1112	1072	1128	1066	1360	1064	994	1206	1368	1448	888	908	806	972
2-Phenylglycine	1482	1268	1352	392	2276	2260	1184	1680	0	302	1102	476	918	576	872	688	840	378	772	520	1398	1254	1262	1162	696	922	1142	1106	380	856	1204	1144
2-Pyrrolidinone	5876	7210	4410	6576	4280	3836	6868	4924	5842	4830	5238	6428	4098	4022	5330	5732	4244	5672	6802	5760	4250	4026	7264	6500	6354	7134	8224	6616	10590	9338	8874	5722
3,4,5-Trimethoxycinnamic acid	6982	7150	6514	8276	8022	8880	10808	11072	7294	12360	5548	7956	7856	7746	7576	7592	5310	5858	4832	4276	5140	4736	8136	9792	17808	20476	10676	12864	7148	7036	6490	9984
3,4-Dihydroxyphenylglycol	526	1058	414	582	2212	2690	3142	4708	1246	7122	2226	7268	10628	10588	3002	3482	246	292	1014	1172	0	0	4234	5030	738	1314	1082	1460	264	1310	764	4192
3-Methoxyphenylacetic acid	6246	7180	6898	6424	6848	8740	6212	5760	7642	6304	6550	7154	7352	5114	6106	6002	5284	7260	6154	6422	6694	6370	5052	7360	5128	7322	6314	6558	7260	5982	7164	7252
3-Methylindole	4754	4506	4258	4390	4134	4502	3026	3188	4032	3922	1718	2308	2046	2090	3706	3652	4030	4094	0	3182	2614	2764	2568	3332	7714	7716	5640	4556	2016	1858	1912	1924
3-Phenoxypropionic acid	552	820	452	326	640	640	428	736	538	928	644	508	778	918	446	858	936	874	1358	1424	972	808	1278	918	1104	1104	668	726	470	854	682	818
4-Aminohippuric acid	3114	2148	3402	3942	3956	3768	3324	3572	4312	3844	3324	3444	3816	3718	2972	2012	2440	2270	7726	9232	3416	3506	5906	6288	5980	6332	2458	2554	3666	3130	2836	4444
5-Dodecenoic acid	4376	4614	4664	6330	4576	4926	5678	5274	7270	4512	6274	4318	5088	5712	6186	5794	5818	7810	6864	6710	7200	7112	3958	4562	7710	7882	8058	8254	7022	7434	7450	6718
5-Methoxytryptophol	966	1048	728	766	1642	1314	670	790	1928	1332	976	956	866	668	690	312	638	896	1036	806	704	732	3048	3174	1488	1592	950	824	514	820	1754	1324
5-Phenylvaleric acid	1994	2152	1836	1740	2562	1474	2202	1990	2184	2682	2048	2358	2914	1854	0	2002	1634	1662	2354	1600	2272	1446	2412	2212	2094	2406	2286	3002	1826	2050	2636	2236
5-Thymidylic acid	256	338	296	282	516	400	286	278	178	382	220	234	284	378	278	306	318	308	312	402	168	302	224	188	2770	1830	3792	3308	1114	1648	2372	2174
6-Dimethylaminopurine	2676	2568	1838	1660	1844	1972	2444	1888	2708	2438	2818	3086	3034	2442	1588	1774	1508	2242	2724	2878	1736	2126	2916	3182	5548	5084	2796	2438	5020	4730	2690	2470
7-Ketocholesterol	0	894	1446	1408	3882	3438	1636	1634	548	2224	0	182	0	262	630	1488	560	1134	896	660	602	388	0	470	1274	782	1288	1278	298	518	8304	6770
7-Methylguanosine	814	544	658	668	330	938	866	846	682	0	670	1036	698	550	702	690	732	0	0	980	1252	1852	0	0	1030	878	752	908	788	840	1046	806
Acetaminophen	1080	1364	1018	1034	1230	1092	1514	1560	1186	1540	1208	1296	1566	1046	1254	906	870	1030	1120	1156	1090	1206	1462	1050	976	1398	1036	1040	1158	0	0	1282
Acetic acid	89764	95416	94742	95542	98384	97212	97210	89890	103948	98396	103290	104406	107384	108252	111590	99632	98456	98624	99290	102082	99960	104084	102800	103262	105130	111134	110492	111444	105984	117370	114076	122222
Acetylcysteine	2320	1746	1552	1388	1738	1736	1590	1518	664	558	952	810	846	896	920	1096	2050	1082	1724	1374	1782	2116	2076	1872	1378	1516	2022	1738	1316	1506	1620	1686
Adenine	25756	24290	27136	28026	29522	25348	38538	35194	22662	32772	30776	35492	30910	27348	33984	34778	19144	17062	21380	24640	13636	13202	17388	15158	27846	23336	24092	23658	16866	21232	23222	30112
Adenosine monophosphate	1184	984	1238	1410	2810	2546	2462	2056	1024	1464	1068	810	1514	1100	1232	1748	946	896	1626	1704	2136	2022	1474	1120	1148	1274	806	1308	504	0	566	1070
Alloxan	1448	1536	942	1194	914	956	1744	1626	980	776	690	1212	1092	792	896	1416	1404	1160	976	864	824	1110	1728	1500	1298	1690	1558	1444	866	828	1796	894
Alpha-Aspartyl-lysine	1774	1512	1738	1634	1808	1618	2016	1886	1966	1974	2134	1510	1484	1556	1576	1530	1590	1118	2202	1536	2284	1624	1710	1536	2978	3060	1886	0	1234	1484	1644	1484
Alpha-ketoisovaleric acid	1252	546	1004	1046	1134	1146	958	780	886	886	304	668	490	702	656	932	750	852	556	870	980	532	850	764	1774	1522	1232	1318	646	414	482	336
Alpha-N-phenylacetyl-L-glutamine	19444	20294	10160	12700	9218	11610	13044	16026	8494	7460	13386	16096	13226	12108	13546	16098	17262	17816	25538	24318	15436	20284	21118	25268	14314	13850	17920	19970	9556	11670	20350	20156
Anserine	1052	528	854	836	1082	824	986	822	1406	0	1430	1696	1936	1136	1344	1218	870	1224	0	0	1436	1420	1456	1376	1908	2264	1186	810	1338	1258	960	1166
Aspartame	938	1108	642	696	1134	1572	842	884	504	0	658	272	714	864	568	592	4276	2052	2374	1284	1616	1558	1348	1738	278	982	740	614	544	618	776	922
Asymmetric dimethylarginine	1976	0	2686	2648	0	0	1282	0	1688	0	604	662	600	708	0	1428	0	0	996	652	830	908	1156	0	5716	3722	1240	0	786	872	836	624
Azythromycin	28624	116974	4052	1592	186692	227638	116764	137232	97816	311386	153662	272216	361568	367444	194554	215270	2336	972	0	0	0	476	379092	345482	2874	1784	45442	92898	2684	4678	23530	211818
Benzaldehyde	2638	2492	1844	1740	2904	3718	3146	2106	1522	1048	1044	1046	1404	1586	1376	1302	1986	1562	1536	1534	2930	2520	2870	3086	1820	1886	2210	2026	1336	1054	2828	2476
Benzoic acid	4538	5060	3096	3282	6864	6482	3968	4852	1378	1462	2266	2390	1918	2438	2998	2884	4112	3184	4858	4830	5348	5586	5788	6022	4056	3426	4154	4738	2644	2476	4298	5254
Biotin	936	1360	1068	790	214	1012	866	732	946	774	590	1022	1010	596	956	1096	842	742	402	694	776	1184	908	890	732	0	800	1138	1098	402	1264	524
Caffeine	3936	4526	3588	4992	4916	4168	4228	5364	5350	5074	4988	5560	5180	0	5848	4900	5298	4502	4696	5214	5146	4660	5030	4800	4618	5730	5728	4902	4536	5822	4882	4920
Cinnamic acid	14926	14384	9888	8840	19350	17366	13792	14528	4362	4240	0	5452	7512	6510	7110	7784	12432	9024	10640	9508	14680	13932	14534	14798	10982	12224	11728	12736	7974	6622	14470	15912
Cis-Aconitic acid	454	808	840	678	886	1028	638	572	868	786	1156	1090	994	728	1034	780	782	924	672	946	642	1008	866	1078	798	1088	1010	984	856	0	1100	902
Citramalic acid	1468	1020	1472	1552	1422	1168	1268	1334	1256	1328	1350	1164	1278	1492	1024	1008	1686	1294	1320	1162	1416	1238	1352	938	1188	1018	1422	1142	1206	1388	1480	1424
Cortisol	878	1082	1038	0	1124	984	2236	1266	1252	958	1014	1322	1224	1364	1016	0	1308	1088	1094	1426	1112	1408	1186	1062	1300	1102	1048	822	1112	942	970	838
Creatine	1652	1722	1342	1252	1638	1348	1642	1670	830	726	1104	1270	1026	992	1182	1166	600	794	2206	1844	1786	1796	1956	1722	4342	2754	2070	1518	1180	4048	1828	2058
Cyclic AMP	1062	886	1208	1178	368	986	710	724	896	692	946	0	1304	1382	1484	1362	346	782	662	980	588	732	386	664	1312	874	904	870	510	458	1484	1642
D-Glucurono-6,3-lactone	628	842	880	1096	1042	1270	958	1090	1336	0	1134	0	1106	992	1178	0	1220	0	0	1184	1240	1294	1260	1370	1132	0	1362	1194	1320	1166	0	1220
Dehydroascorbic acid	814	908	1176	844	1218	1176	728	1072	1356	930	1630	1122	1428	1332	1398	686	1342	976	828	748	1128	1254	988	1324	1262	1296	986	1200	1226	1144	966	972
Deoxyadenosine	0	706	912	1282	1128	738	1338	1054	772	1222	1542	1028	0	1230	1362	1386	0	844	798	770	660	588	732	0	1576	1722	1028	1384	774	1092	1346	1478
Deoxycholic acid glycine conjugate	8988	11406	10890	10754	11822	9894	9886	10340	7254	9824	10564	11362	9958	10468	10158	9780	10776	9476	10068	9396	9510	9104	8150	7216	9762	11890	10688	11386	10506	10400	10720	7770
Deoxycorticosterone	2390	1638	2474	2514	1334	0	1004	944	1202	1678	586	0	720	760	862	758	802	1154	804	586	0	842	658	818	1554	1846	892	734	0	500	598	772
Deoxyguanosine	91546	84808	83580	91940	88246	85426	89608	79326	64810	60520	73520	72180	78196	80086	81556	70958	65832	63484	71672	59866	76412	69136	73582	75544	63862	51616	56994	61622	35674	45468	59784	61920
Dextromethorphan	9446	9340	21610	20432	6914	6910	11088	11002	11324	11772	3116	3584	0	3452	9864	10212	14452	13084	8612	9228	5606	5094	5330	4516	23604	18012	10278	11364	5226	4922	3774	3280
Diaminopimelic acid	1136	1244	1738	1680	1338	1434	1384	1462	1654	1352	1244	1348	1466	1246	1214	1276	1500	1540	1498	1758	1234	1386	1506	1390	1416	1420	1404	1258	1354	1328	1468	1280
Diphenhydramine	674	1054	1362	1732	0	698	876	1100	1158	1036	184	396	428	536	958	1348	1380	1366	836	1030	618	0	450	572	1670	0	1168	1314	956	672	382	366
DL-a-glycerophosphate	2110	2434	1974	1916	2188	2010	1758	2152	1708	2044	1728	1810	2256	2310	2076	1980	1786	1892	1824	2078	2418	1876	2296	1886	2318	1962	2180	2196	2006	2034	2282	2290
Doxylamine	1830	2250	2264	2452	2420	2364	1998	1906	1942	2204	1910	3102	2460	2382	2866	1962	1814	2538	0	1812	2088	2128	1750	2074	2064	2730	1336	2058	1682	2230	2108	2414
Elaidic acid	42350	48410	55378	54440	53128	63884	51330	58656	48370	50258	51428	55078	49840	49454	66546	73276	49894	45978	48914	47852	47776	49524	48962	40028	72280	69096	72964	72266	73082	75034	74892	77486
Erythrose	2962	2994	3432	3298	3142	2780	2996	3096	3288	3628	3368	3996	3102	3078	3728	3720	3268	3738	3224	3322	2692	3154	3186	3626	3220	3020	2914	3682	3736	2854	3418	3728
Estrone	1196	1046	1242	1026	1172	1352	1242	1420	1366	1254	1316	1262	1298	1552	1540	1226	1548	1444	1252	1590	984	1240	950	1192	998	1378	1354	1298	1228	1340	1404	1022
Gluconolactone	10604	9826	10190	9778	9332	9244	9590	8660	5924	5872	9036	9226	8810	8604	8314	7256	8928	9112	9886	11074	7764	6878	7696	8136	6608	6122	8696	6712	6412	6832	5534	7110
Glucosamine	2362	2384	0	2442	3458	2614	2308	3552	2912	3576	0	2540	1894	2522	2302	2544	2504	2206	2710	2182	3206	0	2998	2582	3138	3068	2402	0	1892	2030	2294	2874
Glutathione	58774	61568	56744	61480	44326	49996	47598	38522	35606	34672	54052	52230	51158	41080	44240	43814	50024	38432	53194	60504	45422	43286	35718	50298	37462	36850	38858	40154	37210	37164	34300	39074
Glycerophosphocholine	1134	912	1152	1002	1298	1220	1224	1384	812	1060	1126	1474	1486	1672	1114	1120	1332	1114	1484	1564	580	824	1438	1442	1090	1394	938	928	390	2182	722	1486
Glycine	3470	3366	1368	1552	4282	4850	2414	2970	552	702	938	1176	1206	972	768	1096	1590	1918	2438	1946	3840	4028	3778	3334	2008	1978	3386	2488	1128	938	2834	3216
Glycyl-L-leucine	0	1720	1718	2418	2190	2438	2346	2208	0	2170	2420	2792	2420	2476	2446	2510	2184	2648	1962	2064	2032	2878	0	2120	1918	1902	2822	2472	2318	2024	2014	1680
Guanine	9970	11458	11954	11764	4798	9404	9912	11506	9530	11524	11224	8914	7344	10822	10162	7942	13808	11562	13602	10484	11834	13952	11538	10810	10700	7362	9646	6938	10208	12210	8478	12642
Guanosine	2594	2794	2712	3234	3010	2602	3246	2592	1992	2448	1926	2706	2818	2584	2644	2704	1952	1838	2598	1840	2630	1734	2574	2320	2692	2982	1844	1976	964	1786	1800	1874
Heptadecanoic acid	1398	926	0	0	1302	0	868	0	1392	1194	1244	1276	1170	0	1076	1064	1206	0	1084	1196	0	1254	0	0	0	1160	1200	866	0	1024	1034	1058
Homoveratric acid	1582	1440	1608	2120	1890	1796	1764	2172	2210	2062	2122	1834	2048	2650	2166	1770	1648	2612	2316	1614	1820	1516	1774	1528	1664	1802	1792	1484	1494	1766	1950	1680
Hypoxanthine	4256	4480	3012	3890	4192	4454	3636	3684	1574	2548	2328	3496	4250	4022	2414	2402	2830	2104	2622	3358	3084	4924	2982	4772	8962	8164	1654	1626	898	8474	1332	1600
Ibuprofen	2108	1772	1938	1822	1990	1996	2578	1944	2948	2368	2040	3078	3504	2308	2400	2106	2190	1782	582	454	2692	2932	2806	3366	4284	3532	2246	1680	2702	2640	1924	2122
Indole	7708	7936	4546	5394	8934	9428	7576	7138	2500	2014	2866	2746	3356	2960	3220	3620	7394	5278	4646	4100	7164	6462	6854	7548	5294	5776	6566	5436	2932	3332	6434	6534
Indole-3-carbinol	726	758	612	256	1454	1190	890	1038	154	0	492	400	728	332	664	538	694	816	520	666	886	1006	728	902	734	788	222	0	608	0	816	1070
Indole-3-carboxylic acid	6528	5806	5010	4492	8558	8840	5246	6196	2400	2100	3014	2276	2338	2552	2878	3146	5402	4240	5350	4642	5038	6688	5280	6324	5650	5162	5570	4992	3054	3284	7480	6198
Indoleacetic acid	19538	17402	8560	8480	12846	12842	17284	14100	846	620	1374	1426	2746	2194	2440	2090	4788	4760	8932	9394	15110	14036	12074	11304	6592	6286	3262	2854	1282	1086	5028	4610
Indoleacrylic acid	179396	183130	125062	116494	240746	216344	172884	177356	59672	53848	71116	73840	86092	81564	91228	95828	190422	126572	120236	123176	175402	190266	188234	189078	140718	143160	151160	156332	79966	83988	186560	162770
Inosine	866	1204	792	630	964	722	672	726	922	746	886	778	772	898	826	270	538	778	534	964	522	876	2072	2316	1170	1210	982	900	806	526	1116	906
Isobutyric acid	14194	15918	13122	16106	16668	16890	15540	14756	11236	12132	14334	13174	14184	13262	15298	12520	14678	14058	14092	15940	16614	15090	18806	16004	15584	16114	16728	16456	14332	13688	15082	17504
Isoguanine	3340	2314	2886	2786	2272	2572	3074	2890	2884	2896	2778	3794	2772	3018	2376	2740	2514	2100	2466	2584	3236	2834	3496	3524	3408	2906	2756	3304	3390	2234	3272	2922
Isovalerylcarnitine	2210	2454	2448	2342	2480	2702	2446	2490	1372	1542	1652	1630	1728	1718	2116	1904	2050	2160	1564	1900	2628	2592	2706	2484	1722	2154	1846	1674	1678	1860	1960	2292
L(-)-Nicotine pestanal	4888	4042	5796	4740	4384	4382	5722	5168	5508	5590	5602	5140	5346	6252	5140	5112	5468	5138	5706	5180	4946	4594	4202	5576	6376	4230	5144	4350	5630	5280	4744	5604
L-Acetylcarnitine	8946	8572	8466	7818	10476	8530	6154	7708	4692	5434	4956	5776	6616	4908	5558	5486	4312	5270	7442	5964	4746	4368	6158	9146	5730	6304	5722	5730	3498	4078	5664	6210
L-Arginine	3576	3230	1648	2114	2888	3108	2578	2534	916	738	1624	1288	1058	1192	2004	1292	6070	3266	1982	1988	3296	3576	2900	2872	2980	2330	3332	3810	3348	2582	3986	4006
L-Dopa	2026	2228	1632	1114	2130	2394	1678	2704	2506	2926	2570	3276	3658	2730	1618	2628	2140	2500	218	234	2186	2476	3346	4030	2422	2502	970	894	2048	1996	1926	1284
L-Glutamic acid	0	0	0	0	0	4356	0	2956	378	428	850	0	792	820	1370	1362	1558	998	0	0	0	0	0	0	0	0	0	0	3056	0	0	0
L-Glutamine	1986	1290	1384	1484	1870	1566	1650	1566	1840	1858	1698	2008	2066	1988	1414	1422	1348	1594	392	236	2094	1724	1936	2040	2772	2616	1382	1724	2000	1922	1624	1698
L-Malic acid	750	856	1186	706	466	604	776	684	908	868	876	1104	892	1376	854	964	0	924	1238	1202	638	916	1150	866	1004	780	864	744	704	950	1058	1394
L-Methionine	1522	1356	2024	1070	2226	2014	1820	1552	598	694	1044	0	1254	1130	1372	858	1330	1040	1290	1184	1704	1908	1852	1544	1288	1120	1576	1602	1000	1174	1752	2064
L-Norleucine	14182	13990	8950	10812	19148	19644	14230	13558	5012	4844	6656	5570	7506	6558	7770	8184	16150	11826	8536	12258	17930	18414	16780	19010	11922	11304	13752	14642	7216	8496	14438	17690
L-Phenylalanine	147608	142812	98240	93146	196506	174790	151760	154706	47804	54108	70410	65436	82444	76444	80130	82268	112728	91204	100246	100656	165920	159786	155760	163404	114628	123134	131592	145986	75988	72398	152808	150068
L-Proline	816	710	798	716	544	726	856	0	484	570	570	800	1016	670	430	528	13878	9098	964	884	904	1412	918	860	836	876	668	632	672	854	774	850
L-Tryptophan	38660	39228	26960	28604	51558	46398	35646	40308	14388	11804	17954	17128	20346	20254	21506	20534	43274	31096	29130	28896	42110	44088	41070	42150	33148	34920	34730	35674	21594	19784	43396	34430
L-Tyrosine	21194	22164	14492	14498	28478	28044	20842	20978	7732	7632	9572	9840	11144	10322	11722	12448	21616	14572	22216	19940	25034	26256	25544	27256	17476	18058	20106	18632	11844	12958	19366	24252
L-Valine	2202	2190	1758	1484	2486	2456	1914	2164	1074	1144	1068	928	1538	1372	1036	1278	3834	2550	2046	2096	3794	4048	3952	3658	1866	1928	3000	1992	1588	1610	2384	2720
Linoleic acid	11650	9564	10706	11058	12288	12490	10320	10562	11456	8616	11154	10588	8804	9722	11406	10186	13966	11936	12228	11026	11606	10384	7914	8258	12596	10652	11030	8946	10272	8550	9854	10234
m-Coumaric acid	22784	22972	16262	15710	32454	30268	22894	23208	8040	7564	10802	9620	12278	10586	12714	12166	20372	15486	24504	20004	25500	28996	27596	29986	17620	18080	20316	20220	11410	12354	20626	26738
Medroxyprogesterone	1448	1480	1464	1504	1036	1602	1680	1446	2388	1418	1814	1960	1164	1210	1628	1510	1616	1712	1674	1792	1310	1316	962	994	1490	1292	1302	1158	1520	1448	1008	1342
Melatonin	2320	1256	1480	1502	1892	1448	2128	1316	1528	2058	2218	2018	1290	1456	1894	1658	1466	1820	1474	1452	1640	1406	2574	1804	1230	1578	1874	1234	1766	1906	2238	1540
Methylhippuric acid	1460	1196	520	664	1506	2366	1094	1100	396	0	538	420	584	760	464	318	766	720	1422	880	1958	1662	1890	1390	1122	1072	842	1216	582	422	1198	1908
Metoprolol	1062	1690	1312	1324	1242	1034	1276	1552	1192	1226	1442	1368	1436	1314	1244	1120	1196	1160	1322	1448	1112	1146	1368	1362	1066	1092	1058	1280	1308	1372	1190	1206
N,N-Dimethylformamide	632	1002	626	818	852	980	904	594	350	0	248	326	286	422	370	674	542	414	574	514	1018	782	1286	1026	1112	930	1120	1412	638	670	1040	968
N-Acetylputrescine	4586	3286	2828	3276	3258	2622	3092	2742	2558	3172	3788	3812	2460	2866	2720	5022	2742	3102	4978	3498	2892	2530	3752	3746	3446	3754	5028	4740	6644	6086	5160	4358
N1-Acetylspermine	904	0	982	1224	974	1082	906	812	794	914	1040	1138	980	854	818	902	1136	1028	1282	1214	752	936	184	1136	684	792	922	0	1180	758	970	946
NADH	1252	1124	826	1058	1402	1170	1176	1270	1430	1442	1168	1648	1166	812	1478	1590	0	1302	0	1114	1636	1508	1358	1278	1588	2054	1452	1318	1746	1740	1270	1318
Niacinamide	7446	7602	5870	4042	9070	9210	7700	7950	3518	4288	4874	3804	5066	5120	5154	5100	4662	4450	4756	4092	8178	7836	7528	8398	6788	6254	6772	6524	4108	4976	4704	6532
Norepinephrine	20222	19128	11158	10950	21842	20948	16392	14026	4846	4600	6462	6062	7040	6384	7244	7566	7152	6668	8836	10884	14394	16140	17178	16750	20006	19372	20986	19788	13280	12942	26352	25692
Normetanephrine	1614	1700	1030	1360	2218	2616	1516	1542	632	766	1156	944	1056	1060	924	1462	900	920	812	1424	2034	1986	1318	1594	1340	876	1384	1226	692	346	1938	1884
Nutriacholic acid	65426	39226	46024	44928	78284	96586	62452	87810	24814	30276	9206	8614	7084	5550	56310	33488	29574	42128	43642	35088	33938	26968	29788	28458	60878	48930	58346	55016	35758	32786	167162	136314
o-Tyrosine	1088	1076	996	1020	1168	1034	868	1268	1044	1276	994	936	940	1046	968	954	1528	1080	1196	888	1068	1020	1308	1090	958	858	928	1034	966	1072	1140	822
Octadecanedioic acid	2932	2818	2970	2330	2090	1068	2708	2480	1444	2114	1876	1938	1556	1144	2458	0	2780	2054	2340	1722	2098	2518	1520	1772	2024	2062	2456	2212	0	1918	1668	1688
Oxypurinol	3696	3610	3272	3220	3690	4190	4490	4072	2828	2594	2996	2740	2994	3688	3278	2872	9284	5368	4504	5116	3316	3426	3728	4010	2166	2538	2306	2508	1942	1344	1864	2568
Pantothenic acid	29560	26832	16986	17328	36190	38028	29114	27708	7638	9076	9310	11312	12854	13138	14534	14414	14398	13152	19268	20924	29234	27692	29120	32066	20090	17622	22848	19236	10924	9510	23242	23244
PC(16:0/16:0)	0	0	0	0	0	0	39904	46452	11792	8002	7864	5672	0	3270	3246	2724	30210	13544	6624	5834	6572	5678	0	10530	2356	2108	1560	0	2818	3582	3966	0
PC(18:1(9Z)/18:1(9Z))	166	0	272	254	0	166	180	0	3384	3032	2620	2234	1808	1076	0	920	0	1360	0	860	1222	1864	1984	2564	684	580	492	660	980	0	0	832
Perillic acid	278	1038	2166	2984	2088	1808	1102	1852	1006	2030	1160	650	1076	1060	1246	1718	2282	1830	466	1686	4642	1976	2012	1864	1216	842	1392	1124	1314	2014	2386	3616
Phenylacetaldehyde	1760	1754	1680	1862	1950	2576	1876	2436	1414	1510	1090	1270	1492	2080	1284	1864	1478	1994	1438	1930	1368	1198	1492	1518	1950	2326	3030	1724	1342	2330	1304	1506
Phenylacetic acid	2046	1874	2210	1466	1838	1908	1630	1606	1412	944	1446	1978	1710	1488	1354	1612	916	1378	1272	976	1364	1652	1090	1600	1046	1180	1376	1402	566	852	1214	1186
Phenylpropanolamine	390	720	618	624	800	864	228	554	628	906	434	524	990	768	674	856	632	1010	468	578	624	634	1898	1838	1092	860	374	674	682	600	708	626
Phosphoric acid	7378	7224	8766	8918	7514	7406	7814	7804	7262	7656	7374	7962	6752	7604	7718	8578	7628	7630	8328	8216	6624	6838	6490	8274	8636	7546	7500	6856	10050	7794	8372	8052
Propanal	48468	48822	49188	51876	48604	49408	54676	59778	55302	56402	53028	59608	61062	59944	56878	59672	52212	48540	50452	54070	59472	55066	66376	63330	82378	92752	75750	82898	55168	58274	81744	77746
Protocatechuic acid	0	1368	712	0	718	732	2030	0	734	610	384	522	744	662	1366	0	1304	802	920	872	702	608	1580	0	5000	4996	0	0	958	698	3790	1674
Pyridine	14344	14878	15138	17272	17232	18622	14622	14626	11606	14038	15880	13136	12098	14072	16564	17050	19574	19068	15270	16078	13998	16364	15290	14280	20170	18502	17540	18248	18812	17100	22894	17810
Pyridoxal	786	832	722	0	978	898	1118	918	900	776	630	704	1198	1060	646	826	1002	816	2936	2920	792	718	1500	1326	1506	1154	956	754	930	1052	724	822
Pyridoxal 5'-phosphate	0	808	670	852	716	0	824	700	1138	1022	894	692	926	792	896	962	866	902	774	1060	832	0	850	832	642	1024	1076	0	1288	1214	1032	0
Pyrimidine	868	1200	250	864	572	1196	792	1194	682	292	632	764	832	562	530	574	1176	958	508	1098	1190	1472	1074	1284	802	502	678	884	526	142	940	910
Pyroglutamic acid	21642	20210	11002	13284	22272	22150	15492	15908	5020	4646	6514	7078	7132	6980	8578	8052	27230	17814	15062	13900	19420	21014	21362	22120	17912	16544	21278	20212	11154	12424	23802	25720
Quercetin	1332	748	720	510	1386	1228	648	1026	0	0	96	198	194	116	252	0	552	468	344	676	606	396	558	1090	370	560	806	418	290	282	884	904
Rhamnose	1046	1310	1134	728	1078	954	1284	1060	3060	3004	1366	1540	3296	3726	1034	926	1726	1818	1060	1350	1412	1386	1388	970	938	922	1554	1530	1114	1576	2940	2324
Rutin	1802	1608	1428	666	1564	1354	956	952	782	838	568	778	930	744	1276	1508	870	1594	930	1656	1034	1274	990	808	2148	1870	1270	1496	1056	1430	1568	1246
Sorbitol	1542	1510	2266	1730	1910	2052	2068	1632	1878	1478	2126	1936	1924	1950	1988	1926	2008	2056	1882	2402	2228	1616	2088	2176	1756	1484	1632	2112	1660	2514	2290	1446
Spermine	920	1688	4314	3816	12662	11962	7126	5918	4668	5466	1580	1906	3522	4666	2912	3400	1170	804	4136	4442	2440	2832	1124	1752	1080	0	1388	1090	1590	1096	870	844
Sphinganine	4192	6280	7178	5470	6798	6878	6378	6134	7482	7346	7650	8862	7516	7618	7702	8154	6516	6504	7258	8690	9100	6972	8464	7674	7548	8344	6742	6390	8246	10292	8876	8096
Sphingosine	5118	5066	5530	6100	9178	8694	6476	6332	5970	6314	6514	5800	6452	5756	6782	7988	6390	6016	5612	5514	6748	4812	5272	5280	8294	8404	7072	8990	7044	6738	9754	8256
Succinic acid	2554	2006	1814	1718	2536	2258	1980	2826	2036	2108	1930	2790	2962	2058	3168	2894	1232	1572	2042	2012	1372	1400	1090	1328	2054	1926	1540	1614	1108	1608	1848	1900
Succinylacetone	19114	20714	14248	14602	13734	14052	13304	10062	8812	9448	7514	8766	7672	7858	16930	18770	8468	13134	13204	12930	13400	12484	13230	11148	18658	15670	18080	18684	20188	15072	16600	15606
Syringic acid	1382	1470	1386	1272	0	1258	1508	0	1326	1216	1678	1362	1940	1444	1346	1490	1152	1578	1388	1272	1428	0	1426	1766	1342	1436	1310	1488	1400	1324	0	1374
Taurodeoxycholic acid	0	0	0	0	0	0	0	0	0	3118	0	2356	4086	0	1152	0	0	0	0	0	0	0	4258	3372	0	0	762	0	1060	8464	0	1416
Terephthalic acid	4800	2812	3150	4004	6910	7728	4896	6468	2282	2586	294	140	170	0	4666	3194	2944	4654	4352	3708	2566	2972	2736	2544	5178	3886	5160	4400	3066	3498	14924	15902
Tetrahydrocortisone	1108	1022	1150	1234	956	1084	948	958	1140	1354	1222	1046	1094	704	1244	1094	902	1060	1466	1110	1626	1016	622	830	950	952	724	866	778	1046	714	976
Threonic acid	3716	4414	3082	3984	3690	3074	3590	3964	2690	2316	2466	2682	3950	3654	3028	3496	5494	4456	4854	5028	2714	3278	2884	3126	2070	1880	1724	1842	856	1538	1346	1718
Thymidine	9864	9034	8774	7274	10916	8848	8900	9442	5636	4630	6422	5874	6956	6576	8200	9406	18568	18036	20544	14908	19560	20502	17324	21290	10510	10360	13094	12526	6584	6496	13488	14348
Trans-Cinnamic acid	916	864	956	890	746	846	1174	850	732	734	908	1502	794	758	1212	882	824	896	990	778	760	1018	886	966	1070	918	928	898	770	800	940	910
Traumatic acid	1064	1392	1528	1660	702	1016	1204	1464	1314	1034	958	1252	970	1084	1018	832	1122	936	1570	1716	1342	1424	1224	1434	1498	1422	998	1120	1040	1106	1036	1470
Tricosanoic acid	0	0	2048	4062	482	0	0	0	0	0	0	0	0	0	0	0	0	0	1602	1536	0	0	0	0	646	654	0	0	0	0	0	0
Triethylamine	1506	1444	1230	1364	1732	1610	1218	1324	1432	1116	1226	1098	1374	1544	2260	1550	1360	2240	1740	1878	1388	1842	1630	1488	1666	1788	2148	2094	1800	2022	1942	1784
Trimethylamine	4262	5154	3804	3564	3604	3566	3560	3766	3064	2662	3074	3704	2796	2614	2914	3212	20384	12730	5234	4796	4560	5422	4476	4766	4638	4020	4734	3796	2618	3706	4798	3880
Tryptamine	986	1272	1040	1004	1192	954	1194	806	982	1096	912	1008	886	1082	906	818	838	1036	1088	1568	1144	868	1184	1598	1248	1308	1258	832	1142	1288	1146	980
Ureidosuccinic acid	2246	2796	2268	1888	2764	2534	3336	2826	3074	3182	2574	2896	0	2446	2526	2434	3002	3218	3202	2490	3106	2554	2948	3326	2700	3508	2526	2890	1886	2640	2262	2780
Uridine	8370	11268	10466	5794	10372	11554	9774	9612	10990	10226	13362	12122	8616	10348	9720	9256	8660	12684	11456	12346	10482	9714	12408	10400	11418	11390	8552	7240	8646	9242	8692	9276
Uridine 5'-monophosphate	1946	1814	1236	1280	4182	4550	2504	2560	274	144	398	200	336	244	0	544	538	780	1420	1366	1282	1434	1142	1228	1110	1328	1664	1392	306	178	1528	1172
Uridine diphosphate-N-acetylglucosamine	1460	1598	1070	852	1344	1220	1394	1738	0	1034	1074	978	822	854	2044	1578	1580	1604	0	1518	1408	1456	1144	1742	1970	2258	1932	2036	2042	1534	1692	2052
Urocanic acid	7032	6632	7308	7912	5940	7716	6940	7358	6818	8048	8850	8144	4906	8652	7276	6522	7400	7924	7916	6848	7150	7212	8068	6014	7188	5946	6952	5808	6264	6622	8120	8766
Verapamil	1174	1340	1610	2512	3526	3920	1608	1950	1410	1472	1212	1138	1348	1154	1304	1088	1682	1788	1336	1230	1052	1284	1190	1246	2532	2044	690	862	1414	848	2360	2454
Vitamin D3	2892	2170	1996	2302	1894	2146	2096	1768	1632	1786	1346	1338	1172	1132	3414	3172	1342	2880	2378	1808	2540	2084	2366	2052	3778	3014	3224	2790	3804	2386	3310	3476
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	RT [min]	m/z meas.	M meas.	Ions	Molecular Formula	AQ
1,3,5-Trimethoxybenzene	7	169,07647	168,0692	[M+H]+	C9H12O3	1100
1-Butanol	16,47	57,07012	74,07454	[M-H2O+H]+, [M+Na]+	C4H10O	2020
1-Methylhistidine	14,34	170,09664	169,08937	[M+H]+	C7H11N3O2	1100
1-Methylnicotinamide	9,66	138,08079	137,07351	[M+H]+	C7H9N2O	1200
11a-Hydroxyprogesterone	11,03	331,21976	330,21248	[M+H]+	C21H30O3	1110
17-Hydroxyprogesterone	14,96	331,22588	330,2186	[M+H]+	C21H30O3	2100
17a-Ethynylestradiol	14,75	297,18303	296,17576	[M+H]+	C20H24O2	2100
2,3-Diaminopropionic acid	11,95	105,06991	104,06263	[M+H]+	C3H8N2O2	1100
2,5-Furandicarboxylic acid	5,07	157,01758	156,0103	[M+H]+	C6H4O5	1100
2-Hydroxy-3-methylbutyric acid	21,12	157,01729	118,05234	[M+K]+, [M+Na]+	C5H10O3	1100
2-Hydroxyadenine	0,51	152,05736	151,05008	[M+H]+	C5H5N5O	2100
2-Hydroxybutyric acid	21,11	143,00172	104,03679	[M+K]+, [M+Na]+	C4H8O3	1100
2-Hydroxycaproic acid	15,18	133,08682	132,07955	[M+H]+	C6H12O3	2120
2-Isopropylmalic acid	8,56	177,07649	176,06921	[M+H]+	C7H12O5	2100
2-Phenylglycine	2,32	152,07097	151,06369	[M+H]+	C8H9NO2	2100
2-Pyrrolidinone	1,14	86,06022	85,05294	[M+H]+	C4H7NO	2120
3,4,5-Trimethoxycinnamic acid	8,56	239,08917	238,08189	[M+H]+, [M+H]+	C12H14O5	1110
3,4-Dihydroxyphenylglycol	2,31	171,06313	170,05585	[M+H]+	C8H10O4	1100
3-Methoxyphenylacetic acid	14,21	167,07043	166,06316	[M+H]+	C9H10O3	2120
3-Methylindole	14,17	132,08088	131,07361	[M+H]+	C9H9N	2110
3-Phenoxypropionic acid	2,31	167,07966	166,07238	[M+H]+	C9H10O3	1100
4-Aminohippuric acid	5,03	195,07425	194,06697	[M+H]+	C9H10N2O3	1100
5-Dodecenoic acid	16,47	199,16947	198,16216	[M+H]+, [M-H2O+H]+	C12H22O2	2110
5-Methoxytryptophol	9,84	192,10176	191,09448	[M+H]+	C11H13NO2	2100
5-Phenylvaleric acid	13,23	179,10676	178,09948	[M+H]+	C11H14O2	2120
5-Thymidylic acid	7,13	345,04355	322,05396	[M+Na]+, [M+K]+	C10H15N2O8P	1110
6-Dimethylaminopurine	1,16	164,09194	163,08467	[M+H]+	C7H9N5	2110
7-Ketocholesterol	21,05	401,34279	400,33552	[M+H]+	C27H44O2	2100
7-Methylguanosine	6,17	299,12724	298,11996	[M+H]+	C11H16N5O5	1000
Acetaminophen	5,85	152,07063	151,06336	[M+H]+	C8H9NO2	2100
Acetic acid	8,9	61,02854	60,02126	[M+H]+	C2H4O2	2020
Acetylcysteine	1,11	164,02956	163,02229	[M+H]+	C5H9NO3S	1100
Adenine	1,28	136,06179	135,05452	[M+H]+	C5H5N5	2220
Adenosine monophosphate	6,19	348,07147	347,06419	[M+H]+	C10H14N5O7P	2100
Alloxan	0,79	143,01848	142,01121	[M+H]+	C4H2N2O4	1100
Alpha-Aspartyl-lysine	12,65	262,14407	261,1368	[M+H]+	C10H19N3O5	1100
Alpha-ketoisovaleric acid	14,16	117,05717	116,0499	[M+H]+	C5H8O3	1100
Alpha-N-phenylacetyl-L-glutamine	1,13	265,11214	264,10486	[M+H]+	C13H16N2O4	1110
Anserine	11,04	241,12048	240,1132	[M+H]+	C10H16N4O3	1110
Aspartame	6,54	295,12832	294,12105	[M+H]+	C14H18N2O5	2100
Asymmetric dimethylarginine	11,59	203,1483	202,14102	[M+H]+	C8H18N4O2	2100
Azythromycin	16,28	771,48943	748,5002	[M+Na]+, [M+H]+	C38H72N2O12	1110
Benzaldehyde	5,27	107,04922	106,04194	[M+H]+	C7H6O	2020
Benzoic acid	2,7	123,04404	122,03677	[M+H]+	C7H6O2	2120
Biotin	7,16	245,09616	244,08888	[M+H]+	C10H16N2O3S	2000
Caffeine	6,74	195,08777	194,08049	[M+H]+	C8H10N4O2	2120
Cinnamic acid	5,27	149,05978	148,05247	[M+H]+, [M-H2O+H]+	C9H8O2	2120
Cis-Aconitic acid	6,29	175,0191	174,01183	[M+H]+	C6H6O6	1100
Citramalic acid	8,56	149,04487	148,0376	[M+H]+	C5H8O5	2100
Cortisol	14,15	363,21541	362,20813	[M+H]+	C21H30O5	2100
Creatine	1,15	132,07716	131,06988	[M+H]+	C4H9N3O2	2200
Cyclic AMP	4,77	330,06004	329,05276	[M+H]+	C10H12N5O6P	2100
D-Glucurono-6,3-lactone	21,51	177,03421	176,02693	[M+H]+, [M+H]+	C6H8O6	1100
Dehydroascorbic acid	0,35	175,01856	174,01128	[M+H]+, [M+H]+	C6H6O6	1100
Deoxyadenosine	4,73	252,1098	251,10252	[M+H]+	C10H13N5O3	2100
Deoxycholic acid glycine conjugate	17,3	450,32076	449,31349	[M+H]+	C26H43NO5	2120
Deoxycorticosterone	11,3	331,21987	330,21259	[M+H]+	C21H30O3	1100
Deoxyguanosine	4,64	268,10415	267,09687	[M+H]+	C10H13N5O4	2220
Dextromethorphan	14,45	272,20131	271,19404	[M+H]+	C18H25NO	2110
Diaminopimelic acid	10,26	191,10462	190,09734	[M+H]+	C7H14N2O4	2100
Diphenhydramine	14,45	256,17031	255,16303	[M+H]+	C17H21NO	2100
DL-a-glycerophosphate	23,28	173,01221	172,00494	[M+H]+	C3H9O6P	1000
Doxylamine	11,99	271,19048	270,18321	[M+H]+	C17H22N2O	1100
Elaidic acid	18,18	283,26347	282,25619	[M+H]+	C18H34O2	2020
Erythrose	4,68	121,03965	120,03237	[M+H]+	C4H8O4	1010
Estrone	14,49	271,16741	270,16013	[M+H]+	C18H22O2	2100
Gluconolactone	1,43	179,04865	178,04137	[M+H]+	C6H10O6	1110
Glucosamine	7,24	180,08081	179,07354	[M+H]+	C6H13NO5	1110
Glutathione	1,41	308,09143	307,08423	[M+H]+, [M+Na]+	C10H17N3O6S	2020
Glycerophosphocholine	1,17	258,11059	257,10332	[M+H]+	C8H20NO6P	2100
Glycine	7,61	76,03949	75,03222	[M+H]+	C2H5NO2	2120
Glycyl-L-leucine	15,26	189,12759	188,12032	[M+H]+	C8H16N2O3	1110
Guanine	4,47	152,05689	151,04961	[M+H]+	C5H5N5O	2110
Guanosine	4,78	284,09905	283,09216	[M+H]+, [M+Na]+	C10H13N5O5	2100
Heptadecanoic acid	24,3	271,26384	270,25656	[M+H]+	C17H34O2	2010
Homoveratric acid	7,89	197,0785	196,07123	[M+H]+	C10H12O4	1210
Hypoxanthine	4,76	137,04583	136,03855	[M+H]+	C5H4N4O	2120
Ibuprofen	10,6	229,12016	206,131	[M+Na]+, [M-H2O+H]+	C13H18O2	2120
Indole	6,15	118,06518	117,05791	[M+H]+	C8H7N	2120
Indole-3-carbinol	5,27	148,0761	147,06882	[M+H]+	C9H9NO	2000
Indole-3-carboxylic acid	1,31	162,05033	161,04305	[M+H]+	C9H7NO2	1110
Indoleacetic acid	10,27	176,0707	175,06342	[M+H]+	C10H9NO2	2120
Indoleacrylic acid	6,15	188,07074	187,06353	[M+H]+, [M-H2O+H]+	C11H9NO2	2110
Inosine	13,82	269,07843	268,07116	[M+H]+	C10H12N4O5	1100
Isobutyric acid	5,28	89,05977	88,05249	[M+H]+	C4H8O2	2120
Isoguanine	24,17	152,05686	151,04959	[M+H]+, [M+H]+	C5H5N5O	2000
Isovalerylcarnitine	6,58	246,17015	245,16287	[M+H]+	C12H23NO4	2220
L(-)-Nicotine pestanal	4,56	163,12313	162,11586	[M+H]+	C10H14N2	2120
L-Acetylcarnitine	1,26	204,12318	203,11591	[M+H]+	C9H17NO4	2120
L-Arginine	1,1	175,11921	174,11193	[M+H]+	C6H14N4O2	2120
L-Dopa	5,35	198,07392	197,06664	[M+H]+	C9H11NO4	1100
L-Glutamic acid	6,25	148,05131	147,04403	[M+H]+	C5H9NO4	1100
L-Glutamine	10,6	129,06994	146,07325	[M-H2O+H]+, [M+H]+	C5H10N2O3	1100
L-Malic acid	4,48	135,03011	134,02283	[M+H]+	C4H6O5	2100
L-Methionine	5,28	150,06286	149,05558	[M+H]+	C5H11NO2S	1100
L-Norleucine	3,23	132,10192	131,09464	[M+H]+	C6H13NO2	2120
L-Phenylalanine	5,27	166,08632	165,07904	[M+H]+	C9H11NO2	2110
L-Proline	1,14	116,0707	115,06342	[M+H]+	C5H9NO2	2220
L-Tryptophan	6,15	205,09718	204,0877	[M+H]+, [M+Na]+, [M+K]+	C11H12N2O2	2120
L-Tyrosine	2,69	182,08125	181,07395	[M+H]+, [M+Na]+	C9H11NO3	2120
L-Valine	1,33	118,08638	117,07911	[M+H]+	C5H11NO2	2210
Linoleic acid	16,83	281,24783	280,24055	[M+H]+	C18H32O2	2010
m-Coumaric acid	2,7	165,05465	164,04746	[M+H]+, [M-H2O+H]+, [M+H]+	C9H8O3	2120
Medroxyprogesterone	14,47	345,24115	344,23388	[M+H]+	C22H32O3	2100
Melatonin	6,61	233,1285	232,12123	[M+H]+	C13H16N2O2	2100
Methylhippuric acid	7,6	194,08148	193,0742	[M+H]+	C10H11NO3	2200
Metoprolol	11,67	268,18894	267,18167	[M+H]+	C15H25NO3	2100
N,N-Dimethylformamide	0,78	74,06018	73,0529	[M+H]+	C3H7NO	2100
N-Acetylputrescine	1,13	131,11799	130,11071	[M+H]+	C6H14N2O	2120
N1-Acetylspermine	14,42	245,22692	244,21965	[M+H]+	C12H28N4O	1120
NADH	20,98	666,13753	665,13025	[M+H]+, [M+H]+	C21H29N7O14P2	1000
Niacinamide	2,28	123,0553	122,04803	[M+H]+	C6H6N2O	2120
Norepinephrine	1,49	170,08127	169,074	[M+H]+, [M-H2O+H]+	C8H11NO3	2120
Normetanephrine	5,58	184,09715	183,08987	[M+H]+	C9H13NO3	2100
Nutriacholic acid	20,32	413,26774	390,27853	[M+Na]+, [M+K]+, [M+H]+	C24H38O4	2120
o-Tyrosine	4,78	182,08156	181,07429	[M+H]+	C9H11NO3	2100
Octadecanedioic acid	18,43	315,25376	314,24648	[M+H]+	C18H34O4	2100
Oxypurinol	2,48	153,04074	152,03346	[M+H]+	C5H4N4O2	2120
Pantothenic acid	5,58	220,11818	219,1106	[M+H]+, [M+K]+, [M-H2O+H]+, [M+Na]+	C9H17NO5	2020
PC(16:0/16:0)	17,25	734,5713	733,56402	[M+H]+	C40H80NO8P	2020
PC(18:1(9Z)/18:1(9Z))	13,54	786,60146	785,59418	[M+H]+	C44H84NO8P	2000
Perillic acid	0,3	167,10524	166,09796	[M+H]+	C10H14O2	2100
Phenylacetaldehyde	12,46	121,06488	120,05761	[M+H]+	C8H8O	2110
Phenylacetic acid	4,64	137,06442	136,05714	[M+H]+	C8H8O2	1100
Phenylpropanolamine	7,49	152,1073	151,10002	[M+H]+	C9H13NO	2100
Phosphoric acid	1,26	98,98419	97,97698	[M+H]+, [M-H2O+H]+	H3O4P	2100
Propanal	0,79	59,04934	58,04207	[M+H]+	C3H6O	2120
Protocatechuic acid	0,79	78,02277	154,03099	[M+H+H]2+	C7H6O4	1110
Pyridine	18,42	80,04961	79,04234	[M+H]+, [M+H]+	C5H5N	2120
Pyridoxal	4,77	168,06333	167,05605	[M+H]+	C8H9NO3	1100
Pyridoxal 5'-phosphate	10,12	248,03465	247,02737	[M+H]+	C8H10NO6P	1100
Pyrimidine	1,14	81,04499	80,03771	[M+H]+	C4H4N2	2000
Pyroglutamic acid	1,71	130,04991	129,04266	[M+H]+, [M+Na]+	C5H7NO3	2120
Quercetin	1,71	303,05752	302,05025	[M+H]+	C15H10O7	1100
Rhamnose	8,4	165,07612	164,06884	[M+H]+	C6H12O5	2100
Rutin	19,4	611,17027	610,16299	[M+H]+	C27H30O16	1100
Sorbitol	13,83	183,08073	182,07345	[M+H]+	C6H14O6	1100
Spermine	0,91	203,22338	202,2161	[M+H]+	C10H26N4	2120
Sphinganine	11,94	302,30586	301,29859	[M+H]+	C18H39NO2	2120
Sphingosine	17,59	300,29	299,28272	[M+H]+	C18H37NO2	2110
Succinic acid	1,28	119,0353	118,02802	[M+H]+	C4H6O4	2100
Succinylacetone	19,08	159,06525	158,05797	[M+H]+	C7H10O4	2020
Syringic acid	6,36	199,05789	198,05061	[M+H]+	C9H10O5	1100
Taurodeoxycholic acid	15,21	500,29547	499,2882	[M+H]+	C26H45NO6S	1100
Terephthalic acid	20,33	149,02327	166,0267	[M-H2O+H]+, [M+H]+	C8H6O4	2120
Tetrahydrocortisone	14,6	365,23101	364,22374	[M+H]+	C21H32O5	2100
Threonic acid	1,88	137,04588	136,03861	[M+H]+	C4H8O5	2120
Thymidine	8,71	243,08762	242,08042	[M+H]+, [M+Na]+	C10H14N2O5	1110
Trans-Cinnamic acid	14,2	149,0601	148,05282	[M+H]+	C9H8O2	2120
Traumatic acid	9,04	229,14208	228,13481	[M+H]+	C12H20O4	2100
Tricosanoic acid	5,22	355,36576	354,35848	[M+H]+	C23H46O2	1000
Triethylamine	21,06	102,12776	101,12049	[M+H]+	C6H15N	2120
Trimethylamine	1,09	60,08105	59,07378	[M+H]+	C3H9N	2220
Tryptamine	9,58	161,09883	160,09155	[M+H]+	C10H12N2	1100
Ureidosuccinic acid	12,92	177,05476	176,04748	[M+H]+	C5H8N2O5	1120
Uridine	12,92	245,07853	244,07125	[M+H]+	C9H12N2O6	2010
Uridine 5'-monophosphate	1,68	325,03925	324,03197	[M+H]+	C9H13N2O9P	1100
Uridine diphosphate-N-acetylglucosamine	20,44	608,09591	607,08864	[M+H]+	C17H27N3O17P2	1000
Urocanic acid	4,51	139,05029	138,04301	[M+H]+	C6H6N2O2	2120
Verapamil	14,66	455,29924	454,29197	[M+H]+	C27H38N2O4	1100
Vitamin D3	19,13	385,35175	384,34447	[M+H]+	C27H44O	1000
METABOLITES_END
#END