#METABOLOMICS WORKBENCH anderbra_20210909_100245_mwtab.txt DATATRACK_ID:2831 STUDY_ID:ST001753 ANALYSIS_ID:AN002856 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	September 9, 2021, 11:07 am
#PROJECT
PR:PROJECT_TITLE                 	Modifying Chromatography Conditions for Improved Unknown Feature Identification
PR:PROJECT_TITLE                 	in Untargeted Metabolomics
PR:PROJECT_SUMMARY               	Project represents an effort to modify chromatographic conditions for improved
PR:PROJECT_SUMMARY               	compound identification in untargeted metabolomics. Two different modes of
PR:PROJECT_SUMMARY               	chromatograph (HILIC and RPLC) and multiple run conditions (sample loading,
PR:PROJECT_SUMMARY               	gradient duration, iterative acquisition) were evaluated. All relevant data from
PR:PROJECT_SUMMARY               	different conditions are contained within the raw data archive file attached to
PR:PROJECT_SUMMARY               	this submission. Metadata associated with this Metabolomics Workbench submission
PR:PROJECT_SUMMARY               	reflects only the manually reviewed identifications obtained using modified
PR:PROJECT_SUMMARY               	HILIC conditions. See protocol file "Mod_vs_Con_Chrom_IDs_Protocol.pdf" for
PR:PROJECT_SUMMARY               	details.
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Chemistry/Internal Medicine/CCMB/Biomedical Research Core Facilities
PR:LABORATORY                    	Michigan Compound Identification Development Core/BRCF Metabolomics Core
PR:LAST_NAME                     	Anderson
PR:FIRST_NAME                    	Brady
PR:ADDRESS                       	1000 Wall St. Ann Arbor, MI 48105
PR:EMAIL                         	anderbra@umich.edu
PR:PHONE                         	734-232-8177
PR:FUNDING_SOURCE                	NIH Common Fund Metabolomics program grant U2CES030164/NIH NIDDK grant
PR:FUNDING_SOURCE                	R01DK101473-01A1
PR:CONTRIBUTORS                  	Brady G. Anderson, Alexander Raskind, Hani Habra, Robert T. Kennedy, Charles R.
PR:CONTRIBUTORS                  	Evans
#STUDY
ST:STUDY_TITLE                   	Modifying Chromatography Conditions for Improved Unknown Feature Identification
ST:STUDY_TITLE                   	in Untargeted Metabolomics
ST:STUDY_SUMMARY                 	Project represents an effort to modify chromatographic conditions for improved
ST:STUDY_SUMMARY                 	compound identification in untargeted metabolomics. Two different modes of
ST:STUDY_SUMMARY                 	chromatograph (HILIC and RPLC) and multiple run conditions (sample loading,
ST:STUDY_SUMMARY                 	gradient duration, iterative acquisition) were evaluated. All relevant data from
ST:STUDY_SUMMARY                 	different conditions are contained within the raw data archive file attached to
ST:STUDY_SUMMARY                 	this submission. Metadata associated with this Metabolomics Workbench submission
ST:STUDY_SUMMARY                 	reflects only the manually reviewed identifications obtained using modified
ST:STUDY_SUMMARY                 	HILIC conditions. See protocol file "Mod_vs_Con_Chrom_IDs_Protocol.pdf" for
ST:STUDY_SUMMARY                 	details.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Chemistry/Internal Medicine/CCMB/Biomedical Research Core Facilities
ST:LABORATORY                    	Michigan Compound Identification Development Core/BRCF Metabolomics Core
ST:LAST_NAME                     	Anderson
ST:FIRST_NAME                    	Brady
ST:ADDRESS                       	1000 Wall St., Ann Arbor, MI 48105
ST:EMAIL                         	anderbra@umich.edu
ST:PHONE                         	734-232-8177
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Pooled
#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           	-	Pooled Human Plasma 1	Iteration number:1	RAW_FILE_NAME=120min_10uL_01.d
SUBJECT_SAMPLE_FACTORS           	-	Pooled Human Plasma 2	Iteration number:2	RAW_FILE_NAME=120min_10uL_02.d
SUBJECT_SAMPLE_FACTORS           	-	Pooled Human Plasma 3	Iteration number:3	RAW_FILE_NAME=120min_10uL_03.d
SUBJECT_SAMPLE_FACTORS           	-	Pooled Human Plasma 4	Iteration number:4	RAW_FILE_NAME=120min_10uL_04.d
SUBJECT_SAMPLE_FACTORS           	-	Pooled Human Plasma 5	Iteration number:5	RAW_FILE_NAME=120min_10uL_05.d
SUBJECT_SAMPLE_FACTORS           	-	Pooled Human Plasma 6	Iteration number:6	RAW_FILE_NAME=120min_10uL_06.d
SUBJECT_SAMPLE_FACTORS           	-	Pooled Human Plasma 7	Iteration number:7	RAW_FILE_NAME=120min_10uL_07.d
SUBJECT_SAMPLE_FACTORS           	-	Pooled Human Plasma 8	Iteration number:8	RAW_FILE_NAME=120min_10uL_08.d
#COLLECTION
CO:COLLECTION_SUMMARY            	A pooled sample of human plasma compiled from hundreds of de-identified
CO:COLLECTION_SUMMARY            	consented donors was obtained from the Red Cross of Michigan.
CO:SAMPLE_TYPE                   	Blood (plasma)
CO:STORAGE_CONDITIONS            	-80℃
CO:ADDITIVES                     	EDTA
#TREATMENT
TR:TREATMENT_SUMMARY             	All studies were performed on a pooled plasma sample as received.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Four parts of 1:1:1 methanol:acetonitrile:acetone were added to one part human
SP:SAMPLEPREP_SUMMARY            	plasma in 15 mL polypropylene centrifuge tubes and the suspension was vortexed
SP:SAMPLEPREP_SUMMARY            	for 20 seconds and allowed to rest on ice for an additional 10 minutes. The
SP:SAMPLEPREP_SUMMARY            	extract was centrifuged at 5000 x g for 10 minutes, and the supernatant was
SP:SAMPLEPREP_SUMMARY            	divided into 1.5 mL aliquots which were completely dried under a gentle stream
SP:SAMPLEPREP_SUMMARY            	of nitrogen gas. Dried samples were reconstituted in varied volumes of 90:10
SP:SAMPLEPREP_SUMMARY            	water:methanol (for RPLC analyses) and 85:15 methanol:water (for HILIC).
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Mod_vs_Con_Chrom_IDs_Protocol.pdf
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	Solvent precipitation with 4 parts 1:1:1 methanol:acetonitrile:acetone to 1 part
SP:EXTRACTION_METHOD             	human plasma
SP:EXTRACT_CLEANUP               	Centrifugation 5000 g for 10 min
SP:EXTRACT_STORAGE               	4℃
SP:SAMPLE_RESUSPENSION           	90:10 water:methanol (RPLC)/85:15 methanol:water (HILIC) volume varied
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC separations were performed on a Waters Acquity UPLC BEH amide column (2.1
CH:CHROMATOGRAPHY_SUMMARY        	x 100 mm 1.7 m) with a matching Vanguard precolumn. The flow rate was set to
CH:CHROMATOGRAPHY_SUMMARY        	0.3 mL/min and mobile phases consisted of (A) 95:5 acetonitrile/water with
CH:CHROMATOGRAPHY_SUMMARY        	0.125% v/v formic acid and 10 mM ammonium formate and (B) 95:5
CH:CHROMATOGRAPHY_SUMMARY        	water/acetonitrile with 0.125% v/v formic acid and 10 mM ammonium formate.
CH:CHROMATOGRAPHY_SUMMARY        	Gradient specified in protocol file.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (100 x 2.1mm, 1.7um)
CH:FLOW_RATE                     	0.3 mL/min
CH:COLUMN_TEMPERATURE            	55
CH:METHODS_FILENAME              	2 mm amide pos MS2 70%H2O 120min_PC6.m
CH:SOLVENT_A                     	95:5 acetonitrile:water w/ 10 mM ammonium formate and 0.125% formic acid
CH:SOLVENT_B                     	5:95 acetonitrile:water w/ 10 mM ammonium formate and 0.125% formic acid
CH:COLUMN_PRESSURE               	300 bar
CH:SAMPLING_CONE                 	175 V
CH:ANALYTICAL_TIME               	120 min
CH:CAPILLARY_VOLTAGE             	3500 V
CH:WEAK_WASH_SOLVENT_NAME        	85:15 acetonitrile:water
CH:TARGET_SAMPLE_TEMPERATURE     	4
CH:SAMPLE_LOOP_SIZE              	20 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DETECTOR_TYPE                 	MCP
AN:SOFTWARE_VERSION              	Agilent MassHunter Data Acquisition B.09.00
AN:ACQUISITION_DATE              	2020-03-19
AN:DATA_FORMAT                   	.d
#MS
MS:INSTRUMENT_NAME               	Agilent 6545
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Instrument settings for positive ionization mode following electrospray
MS:MS_COMMENTS                   	ionization were as follows: Sheath gas flow rate, 11 L/min; Drying gas, 8 L/min;
MS:MS_COMMENTS                   	Drying gas temperature, 320 ºC; Nebulizer, 35 psi; Capillary voltage, 3500 V;
MS:MS_COMMENTS                   	Nozzle voltage, 1000 V; Fragmentor, 175 V; Skimmer, 65 V; Octupole 1 RF Vpp, 750
MS:MS_COMMENTS                   	V; Collision energy, 20; Iterative MS/MS mass error tolerance, ± 20 ppm;
MS:MS_COMMENTS                   	Iterative MS/MS retention time exclusion tolerance, ± 0.5 min; Spectrum data
MS:MS_COMMENTS                   	type, centroid. Data de-pendent MS/MS parameters: Mass range, 25-1200 m/z; Rate,
MS:MS_COMMENTS                   	2 spectra/s; Max precursor ions per cycle, 3; Absolute precursor threshold, 5000
MS:MS_COMMENTS                   	counts; Relative precursor threshold, 0.001%; Active exclusion enabled after 2
MS:MS_COMMENTS                   	spectra and released after 0.5 min; Isolation width, narrow (~1.3 m/z).
MS:MS_COMMENTS                   	Iterative LC-MS/MS data acquired from the modified HILIC separation conditions
MS:MS_COMMENTS                   	was loaded into a pre-release version of an in-house software tool, MetIDTracker
MS:MS_COMMENTS                   	for feature detection. This software uses MSPepSearch (NIST) for database
MS:MS_COMMENTS                   	searching and score assignment.
MS:CAPILLARY_VOLTAGE             	3500 V
MS:COLLISION_ENERGY              	20
MS:COLLISION_GAS                 	N2
MS:DRY_GAS_FLOW                  	8L/min
MS:DRY_GAS_TEMP                  	320 C
MS:FRAGMENT_VOLTAGE              	175 V
MS:FRAGMENTATION_METHOD          	CID
MS:IONIZATION                    	ESI
MS:MASS_ACCURACY                 	<20 ppm
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Total Intensity Units
MS_METABOLITE_DATA_START
Samples	Pooled Human Plasma 1	Pooled Human Plasma 2	Pooled Human Plasma 3	Pooled Human Plasma 4	Pooled Human Plasma 5	Pooled Human Plasma 6	Pooled Human Plasma 7	Pooled Human Plasma 8
Factors	Iteration number:1	Iteration number:2	Iteration number:3	Iteration number:4	Iteration number:5	Iteration number:6	Iteration number:7	Iteration number:8
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	192905	192905	192905	192905	192905	192905	192905	192905
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	47480	47480	47480	47480	47480	47480	47480	47480
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	2324318	2324318	2324318	2324318	2324318	2324318	2324318	2324318
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1066814	1066814	1066814	1066814	1066814	1066814	1066814	1066814
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	98384	98384	98384	98384	98384	98384	98384	98384
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	10675	10675	10675	10675	10675	10675	10675	10675
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	57580	57580	57580	57580	57580	57580	57580	57580
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	402584	402584	402584	402584	402584	402584	402584	402584
(2-{[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	23542	23542	23542	23542	23542	23542	23542	23542
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	4734947	4734947	4734947	4734947	4734947	4734947	4734947	4734947
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	390940	390940	390940	390940	390940	390940	390940	390940
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	174935	174935	174935	174935	174935	174935	174935	174935
(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	3795339	3795339	3795339	3795339	3795339	3795339	3795339	3795339
(2-{[(2R)-2,3-BIS(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	11300	11300	11300	11300	11300	11300	11300	11300
(2-{[(2R)-2,3-BIS(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	10093	10093	10093	10093	10093	10093	10093	10093
(2-{[(2R)-2,3-BIS[(11Z)-ICOS-11-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	5722	5722	5722	5722	5722	5722	5722	5722
(2-{[(2R)-2,3-BIS[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	32136	32136	32136	32136	32136	32136	32136	32136
(2-{[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	64537	64537	64537	64537	64537	64537	64537	64537
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	858009	858009	858009	858009	858009	858009	858009	858009
(2-{[(2R)-2,3-BIS[(9Z)-TETRADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	7851	7851	7851	7851	7851	7851	7851	7851
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	9151	9151	9151	9151	9151	9151	9151	9151
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	7923	7923	7923	7923	7923	7923	7923	7923
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	324222	324222	324222	324222	324222	324222	324222	324222
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	18724	18724	18724	18724	18724	18724	18724	18724
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	110243	110243	110243	110243	110243	110243	110243	110243
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	2365168	2365168	2365168	2365168	2365168	2365168	2365168	2365168
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	6290823	6290823	6290823	6290823	6290823	6290823	6290823	6290823
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	19220	19220	19220	19220	19220	19220	19220	19220
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-2-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	386428	386428	386428	386428	386428	386428	386428	386428
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE	665270	665270	665270	665270	665270	665270	665270	665270
(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	53374	53374	53374	53374	53374	53374	53374	53374
(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	43022	43022	43022	43022	43022	43022	43022	43022
(2-AMINOETHOXY)[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPOXY]PHOSPHINIC ACID	204684	204684	204684	204684	204684	204684	204684	204684
(2-AMINOETHOXY)[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	116160	116160	116160	116160	116160	116160	116160	116160
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	86579	86579	86579	86579	86579	86579	86579	86579
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	13492	13492	13492	13492	13492	13492	13492	13492
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	15998	15998	15998	15998	15998	15998	15998	15998
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	96128	96128	96128	96128	96128	96128	96128	96128
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID	8771	8771	8771	8771	8771	8771	8771	8771
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	51318	51318	51318	51318	51318	51318	51318	51318
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID	52953	52953	52953	52953	52953	52953	52953	52953
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID	18169	18169	18169	18169	18169	18169	18169	18169
(2E)-3-(1H-INDOL-3-YL)PROP-2-ENOIC ACID	3400	3400	3400	3400	3400	3400	3400	3400
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACID	2830	2830	2830	2830	2830	2830	2830	2830
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-CARBAMOYLBUTANOIC ACID	4342	4342	4342	4342	4342	4342	4342	4342
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID	3293	3293	3293	3293	3293	3293	3293	3293
(2S)-2-AMINO-3-({HYDROXY[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHORYL}OXY)PROPANOIC ACID	12714	12714	12714	12714	12714	12714	12714	12714
(2S)-2-AMINO-3-({HYDROXY[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHORYL}OXY)PROPANOIC ACID	8498	8498	8498	8498	8498	8498	8498	8498
(2S)-2-AMINO-5-ETHANIMIDAMIDOPENTANOIC ACID	8914	8914	8914	8914	8914	8914	8914	8914
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID	9120	9120	9120	9120	9120	9120	9120	9120
(2S)-2-AMINO-6-[(4S)-4-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID	4165	4165	4165	4165	4165	4165	4165	4165
(2S)-4-AMINO-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-KETO-BUTYRIC ACID	6970	6970	6970	6970	6970	6970	6970	6970
(2S)-6-AMINO-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID	6278	6278	6278	6278	6278	6278	6278	6278
(2S,3S)-2-AMINO-3-METHYLPENTANOIC ACID	7804	7804	7804	7804	7804	7804	7804	7804
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[3-[(2S)-5-KETO-1-METHYL-PYRROLIDIN-2-YL]PYRIDIN-1-IUM-1-YL]TETRAHYDROPYRAN-2-CARBOXYLATE	5463	5463	5463	5463	5463	5463	5463	5463
(2S,3S,4S,5R,6S)-6-[[(1S,9R,10S)-17-METHYL-17-AZATETRACYCLO[7.5.3.01,10.02,7]HEPTADECA-2(7),3,5-TRIEN-4-YL]OXY]-3,4,5-TRIS(OXIDANYL)OXANE-2-CARBOXYLIC ACID	6468	6468	6468	6468	6468	6468	6468	6468
(3-CARBOXYPROPYL)TRIMETHYLAZANIUM	5463	5463	5463	5463	5463	5463	5463	5463
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE	1026497	1026497	1026497	1026497	1026497	1026497	1026497	1026497
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	3752	3752	3752	3752	3752	3752	3752	3752
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	1830	1830	1830	1830	1830	1830	1830	1830
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	14381	14381	14381	14381	14381	14381	14381	14381
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	7906	7906	7906	7906	7906	7906	7906	7906
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	58693	58693	58693	58693	58693	58693	58693	58693
(3R)-3-HYDROXY-4-(TRIMETHYLAZANIUMYL)BUTANOATE	1950877	1950877	1950877	1950877	1950877	1950877	1950877	1950877
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE	9977	9977	9977	9977	9977	9977	9977	9977
(S)-HOMOSTACHYDRINE	24475	24475	24475	24475	24475	24475	24475	24475
[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]({[(1S,3R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY})PHOSPHINIC ACID	23939	23939	23939	23939	23939	23939	23939	23939
[(2R)-3-CETYLOXY-2-(METHYLCARBAMOYLOXY)PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	8044	8044	8044	8044	8044	8044	8044	8044
[(2R)-3-CETYLOXY-2-[[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]THIO]PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1566930	1566930	1566930	1566930	1566930	1566930	1566930	1566930
[(2S)-2-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-3-STEAROYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	2388372	2388372	2388372	2388372	2388372	2388372	2388372	2388372
[(2S)-3-(HEXADECYLTHIO)-2-(1-OXOHEXADECYLAMINO)PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	55559	55559	55559	55559	55559	55559	55559	55559
[(5S)-5-AMINO-5-CARBOXYPENTYL]TRIMETHYLAZANIUM	115752	115752	115752	115752	115752	115752	115752	115752
[(E)-3-HYDROXY-2-STEARAMIDO-OCTADEC-4-ENYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	243533	243533	243533	243533	243533	243533	243533	243533
[2-(TRIMETHYLAZANIUMYL)ETHOXY]PHOSPHONIC ACID	3917	3917	3917	3917	3917	3917	3917	3917
[2-[(5Z,8Z,11Z,14Z,17Z)-EICOSA-5,8,11,14,17-PENTAENOYL]OXY-3-HEXADECANOYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	129607	129607	129607	129607	129607	129607	129607	129607
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	67439	67439	67439	67439	67439	67439	67439	67439
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	65596	65596	65596	65596	65596	65596	65596	65596
[3-HEXADECOXY-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	351812	351812	351812	351812	351812	351812	351812	351812
[3-HEXADECOXY-2-[(8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	110903	110903	110903	110903	110903	110903	110903	110903
[3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1375949	1375949	1375949	1375949	1375949	1375949	1375949	1375949
1-(3-AMINOPIPERIDINO)ETHANONE	4845	4845	4845	4845	4845	4845	4845	4845
1-(4-BROMO-2-FLUORO-PHENYL)PROPAN-1-ONE	917	917	917	917	917	917	917	917
1-HEXADECANOYL-2-(5-OXOVALEROYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	7429	7429	7429	7429	7429	7429	7429	7429
1-HEXADECANOYL-2-DODECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	18483	18483	18483	18483	18483	18483	18483	18483
1-HEXADECYL-2-(5Z,8Z,11Z,14Z,17Z-EICOSAPENTAENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	344520	344520	344520	344520	344520	344520	344520	344520
1-HEXADECYL-2-(9Z-OCTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	25087	25087	25087	25087	25087	25087	25087	25087
1-METHYL NICOTINAMIDE	25327	25327	25327	25327	25327	25327	25327	25327
1-METHYLADENOSINE	19056	19056	19056	19056	19056	19056	19056	19056
1-METHYLHISTAMINE	16158	16158	16158	16158	16158	16158	16158	16158
1-METHYLXANTHINE	2495	2495	2495	2495	2495	2495	2495	2495
1-OCTADECANOYL-2-(9E-OCTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	137785	137785	137785	137785	137785	137785	137785	137785
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE	1720260	1720260	1720260	1720260	1720260	1720260	1720260	1720260
1,2-DIMETHYL-5-NITRO-1H-IMIDAZOLE	25431	25431	25431	25431	25431	25431	25431	25431
1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	2202	2202	2202	2202	2202	2202	2202	2202
1~{H}-INDOLE-4-CARBALDEHYDE	29990	29990	29990	29990	29990	29990	29990	29990
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID	35050	35050	35050	35050	35050	35050	35050	35050
2-(2,2,2-TRIFLUOROETHYLAMINO)ETHANOL	600	600	600	600	600	600	600	600
2-(3-CHLOROPHENYL)-3,5,5-TRIMETHYL-MORPHOLIN-2-OL	3842	3842	3842	3842	3842	3842	3842	3842
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDE	2084	2084	2084	2084	2084	2084	2084	2084
2-(ACETYLTHIO)ETHYL-TRIMETHYL-AMMONIUM	3737	3737	3737	3737	3737	3737	3737	3737
2-(DIMETHYLAMINO)PROPAN-1-OL	21295	21295	21295	21295	21295	21295	21295	21295
2-(TRIMETHYLAMMONIO)PROPIONATE	6643	6643	6643	6643	6643	6643	6643	6643
2-(TRIMETHYLAZANIUMYL)ETHYL CARBAMATE	2162	2162	2162	2162	2162	2162	2162	2162
2-[(2R)-PYRROLIDIN-1-IUM-2-YL]ACETATE	961	961	961	961	961	961	961	961
2-[(CARBOXYMETHYL)AMINO]ACETIC ACID	6891	6891	6891	6891	6891	6891	6891	6891
2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]ACETIC ACID	6019	6019	6019	6019	6019	6019	6019	6019
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACID	28511	28511	28511	28511	28511	28511	28511	28511
2-AMINO-1-PHENYLETHAN-1-ONE	3045	3045	3045	3045	3045	3045	3045	3045
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID	120614	120614	120614	120614	120614	120614	120614	120614
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID	2527	2527	2527	2527	2527	2527	2527	2527
2-AMINO-6-(1-AMINOETHYLIDENEAMINO)HEXANOIC ACID	8870	8870	8870	8870	8870	8870	8870	8870
2-AMINOPENTANEDIOIC ACID	18037	18037	18037	18037	18037	18037	18037	18037
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE	134402	134402	134402	134402	134402	134402	134402	134402
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE	228286	228286	228286	228286	228286	228286	228286	228286
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID	26991	26991	26991	26991	26991	26991	26991	26991
2-HYDROXYCINNAMIC ACID	46969	46969	46969	46969	46969	46969	46969	46969
2-METHOXYPYRAZINE	4872	4872	4872	4872	4872	4872	4872	4872
2-METHYLBUT-3-EN-2-OL	6071	6071	6071	6071	6071	6071	6071	6071
2-METHYLPYRROLIDINE	10490	10490	10490	10490	10490	10490	10490	10490
2-PIPERIDINONE	26471	26471	26471	26471	26471	26471	26471	26471
2,5-DIAMINOPENTANOIC ACID	7865	7865	7865	7865	7865	7865	7865	7865
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE	65247	65247	65247	65247	65247	65247	65247	65247
3-(2-PYRIMIDYL)PROPIONIC ACID	3015	3015	3015	3015	3015	3015	3015	3015
3-(DIPHENYL-1,3-OXAZOL-2-YL)PROPANOIC ACID	5094	5094	5094	5094	5094	5094	5094	5094
3-{[(2R)-1-CARBOXY-3-(TRIMETHYLAZANIUMYL)PROPAN-2-YL]OXY}-3-OXOPROPANOATE	7408	7408	7408	7408	7408	7408	7408	7408
3-AMINOQUINOLINE	3850	3850	3850	3850	3850	3850	3850	3850
3-METHYLADENINE	4587	4587	4587	4587	4587	4587	4587	4587
3-METHYLINDOLE	23333	23333	23333	23333	23333	23333	23333	23333
3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL	5913	5913	5913	5913	5913	5913	5913	5913
4-(2-AMINO-1-HYDROXYETHYL)PHENOL	87551	87551	87551	87551	87551	87551	87551	87551
4-AMINOPHENOL	1704	1704	1704	1704	1704	1704	1704	1704
4-AMINOPYRIDINE	9403	9403	9403	9403	9403	9403	9403	9403
4-HYDROXYBENZALDEHYDE	32135	32135	32135	32135	32135	32135	32135	32135
4-HYDROXYCINNAMIC ACID	16548	16548	16548	16548	16548	16548	16548	16548
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID	12520	12520	12520	12520	12520	12520	12520	12520
4-METHYLBENZAMIDE	15017	15017	15017	15017	15017	15017	15017	15017
4-METHYLPYRIDINE	18886	18886	18886	18886	18886	18886	18886	18886
4-METHYLQUINOLIN-2(1H)-ONE	4950	4950	4950	4950	4950	4950	4950	4950
5-(TRIMETHYLAMMONIO)VALERATE	17667	17667	17667	17667	17667	17667	17667	17667
5-AMINO-LEVULINIC ACID	68005	68005	68005	68005	68005	68005	68005	68005
5-GLUTAMYL-ALANINE	6515	6515	6515	6515	6515	6515	6515	6515
5-GUANIDINO-2-[[3-METHYL-2-(PYROGLUTAMOYLAMINO)PENTANOYL]AMINO]VALERIC ACID	11978	11978	11978	11978	11978	11978	11978	11978
6-CHLORO-7H-PURINE	3108	3108	3108	3108	3108	3108	3108	3108
6-METHYLPYRIDIN-3-OL	2609	2609	2609	2609	2609	2609	2609	2609
7-METHYLGUANINE	3285	3285	3285	3285	3285	3285	3285	3285
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID	91979	91979	91979	91979	91979	91979	91979	91979
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID	115510	115510	115510	115510	115510	115510	115510	115510
ACETAMINOPHEN	4185	4185	4185	4185	4185	4185	4185	4185
ADENINE	1867	1867	1867	1867	1867	1867	1867	1867
ALPHA-N-PHENYLACETYLGLUTAMINE	13173	13173	13173	13173	13173	13173	13173	13173
AMP	20998	20998	20998	20998	20998	20998	20998	20998
ANILINE	4936	4936	4936	4936	4936	4936	4936	4936
ARG GLU	4406	4406	4406	4406	4406	4406	4406	4406
ARG GLY	2033	2033	2033	2033	2033	2033	2033	2033
ARG PRO PRO	9045	9045	9045	9045	9045	9045	9045	9045
ARGININE	121429	121429	121429	121429	121429	121429	121429	121429
BETAINE	2556950	2556950	2556950	2556950	2556950	2556950	2556950	2556950
BETAINE ALDEHYDE	132782	132782	132782	132782	132782	132782	132782	132782
BETONICINE	19984	19984	19984	19984	19984	19984	19984	19984
BRADYKININ	32045	32045	32045	32045	32045	32045	32045	32045
BRADYKININ HYDROXYPROLINE	16727	16727	16727	16727	16727	16727	16727	16727
CADAVERINE	95892	95892	95892	95892	95892	95892	95892	95892
CAFFEINE	22407	22407	22407	22407	22407	22407	22407	22407
CAR 10:0	11242	11242	11242	11242	11242	11242	11242	11242
CAR 10:1	23130	23130	23130	23130	23130	23130	23130	23130
CAR 12:0	3521	3521	3521	3521	3521	3521	3521	3521
CAR 14:0	3699	3699	3699	3699	3699	3699	3699	3699
CAR 16:0	29639	29639	29639	29639	29639	29639	29639	29639
CAR 18:0	25661	25661	25661	25661	25661	25661	25661	25661
CAR 3:0	30873	30873	30873	30873	30873	30873	30873	30873
CAR 4:0	38056	38056	38056	38056	38056	38056	38056	38056
CAR 6:0	12688	12688	12688	12688	12688	12688	12688	12688
CAR 8:0	56425	56425	56425	56425	56425	56425	56425	56425
CAR 8:1	70069	70069	70069	70069	70069	70069	70069	70069
CAR(4:0(3ME))	37934	37934	37934	37934	37934	37934	37934	37934
CARBAMAZEPINE	7251	7251	7251	7251	7251	7251	7251	7251
CER 40:1;2	1194	1194	1194	1194	1194	1194	1194	1194
CER 42:1;2	1082540	1082540	1082540	1082540	1082540	1082540	1082540	1082540
CER 42:2;2	629136	629136	629136	629136	629136	629136	629136	629136
CHOLESTEROL	1416908	1416908	1416908	1416908	1416908	1416908	1416908	1416908
CHOLINE	221764	221764	221764	221764	221764	221764	221764	221764
CHOLINE PHOSPHATE	9261	9261	9261	9261	9261	9261	9261	9261
CITRULLINE	74326	74326	74326	74326	74326	74326	74326	74326
CORTISOL	7588	7588	7588	7588	7588	7588	7588	7588
COTININE	19524	19524	19524	19524	19524	19524	19524	19524
CREATINE	255481	255481	255481	255481	255481	255481	255481	255481
CREATININE	26925	26925	26925	26925	26925	26925	26925	26925
CYSTEINE	2471	2471	2471	2471	2471	2471	2471	2471
CYTIDINE 5'-DIPHOSPHOCHOLINE	3579	3579	3579	3579	3579	3579	3579	3579
CYTOSINE	2522	2522	2522	2522	2522	2522	2522	2522
DIHYDROTHYMINE	4476	4476	4476	4476	4476	4476	4476	4476
DIMETHYLARGININE	126123	126123	126123	126123	126123	126123	126123	126123
ECTOINE	9875	9875	9875	9875	9875	9875	9875	9875
EDETIC ACID	4658572	4658572	4658572	4658572	4658572	4658572	4658572	4658572
ERGOTHIONEINE	7137	7137	7137	7137	7137	7137	7137	7137
FOSINOPRIL	34439	34439	34439	34439	34439	34439	34439	34439
GAMMA-LINOLENYL CARNITINE	4006	4006	4006	4006	4006	4006	4006	4006
GLU THR ARG	7174	7174	7174	7174	7174	7174	7174	7174
GLU VAL	10016	10016	10016	10016	10016	10016	10016	10016
GLUTAMIC ACID	21619	21619	21619	21619	21619	21619	21619	21619
GLUTAMINE	336659	336659	336659	336659	336659	336659	336659	336659
GLYCOCHOLIC ACID	3081	3081	3081	3081	3081	3081	3081	3081
GLYCOURSODEOXYCHOLIC ACID	25561	25561	25561	25561	25561	25561	25561	25561
GM3 D34:1	10358	10358	10358	10358	10358	10358	10358	10358
HEX3CER 18:1;2O/16:0	8264	8264	8264	8264	8264	8264	8264	8264
HEXAETHYLENE GLYCOL	15299	15299	15299	15299	15299	15299	15299	15299
HEXCER 33:2;3	16125	16125	16125	16125	16125	16125	16125	16125
HIS-GLU	2126	2126	2126	2126	2126	2126	2126	2126
HIS ALA	21916	21916	21916	21916	21916	21916	21916	21916
HIS LEU	4329	4329	4329	4329	4329	4329	4329	4329
HISTAMINE	19908	19908	19908	19908	19908	19908	19908	19908
HISTIDINE	384527	384527	384527	384527	384527	384527	384527	384527
HOMOARGININE	37640	37640	37640	37640	37640	37640	37640	37640
HYPOXANTHINE	113753	113753	113753	113753	113753	113753	113753	113753
INDOLE	23126	23126	23126	23126	23126	23126	23126	23126
KYNURENIC ACID	3899	3899	3899	3899	3899	3899	3899	3899
KYOTORPHIN	8536	8536	8536	8536	8536	8536	8536	8536
L-ARGINYL-L-PHENYLALANINE	3883	3883	3883	3883	3883	3883	3883	3883
L-ARGINYL-L-PROLINE	2236	2236	2236	2236	2236	2236	2236	2236
L-CYSTINE	7718	7718	7718	7718	7718	7718	7718	7718
L-ISOLEUCYL-L-ARGININE	19941	19941	19941	19941	19941	19941	19941	19941
L-METHIONINE S-OXIDE	1041	1041	1041	1041	1041	1041	1041	1041
L-PHENYLALANYL-L-ARGININE	39682	39682	39682	39682	39682	39682	39682	39682
L-PHENYLALANYL-L-LYSINE	3852	3852	3852	3852	3852	3852	3852	3852
L-PROLINAMIDE	10452	10452	10452	10452	10452	10452	10452	10452
LACCER D40:1	4933	4933	4933	4933	4933	4933	4933	4933
LEUCINE	5382	5382	5382	5382	5382	5382	5382	5382
LPC 14:0	327310	327310	327310	327310	327310	327310	327310	327310
LPC 15:1	9496	9496	9496	9496	9496	9496	9496	9496
LPC 16:0	18529596	18529596	18529596	18529596	18529596	18529596	18529596	18529596
LPC 16:1	242321	242321	242321	242321	242321	242321	242321	242321
LPC 16:2	9817	9817	9817	9817	9817	9817	9817	9817
LPC 17:1	6193	6193	6193	6193	6193	6193	6193	6193
LPC 19:0	9013	9013	9013	9013	9013	9013	9013	9013
LPC 19:1	24197	24197	24197	24197	24197	24197	24197	24197
LPC 20:1	8977	8977	8977	8977	8977	8977	8977	8977
LPC 20:2	78768	78768	78768	78768	78768	78768	78768	78768
LPC 20:4	9162	9162	9162	9162	9162	9162	9162	9162
LPC 21:2	6251	6251	6251	6251	6251	6251	6251	6251
LPC 22:3	11711	11711	11711	11711	11711	11711	11711	11711
LPC 22:4	58287	58287	58287	58287	58287	58287	58287	58287
LPC 22:5	69143	69143	69143	69143	69143	69143	69143	69143
LPC 22:6	184802	184802	184802	184802	184802	184802	184802	184802
LPC 30:1	7346	7346	7346	7346	7346	7346	7346	7346
LPC 40:7	7236	7236	7236	7236	7236	7236	7236	7236
LPC 42:9	4590	4590	4590	4590	4590	4590	4590	4590
LPC O-13:0	5833	5833	5833	5833	5833	5833	5833	5833
LPC O-16:0	314259	314259	314259	314259	314259	314259	314259	314259
LPC O-17:1	13516	13516	13516	13516	13516	13516	13516	13516
LPC O-17:2	7674	7674	7674	7674	7674	7674	7674	7674
LPC O-18:0	54644	54644	54644	54644	54644	54644	54644	54644
LPC O-18:1	54501	54501	54501	54501	54501	54501	54501	54501
LPC O-18:2	12023	12023	12023	12023	12023	12023	12023	12023
LPC O-20:0	27531	27531	27531	27531	27531	27531	27531	27531
LPC O-20:1	20768	20768	20768	20768	20768	20768	20768	20768
LPC O-22:0	13970	13970	13970	13970	13970	13970	13970	13970
LPC O-22:2	13946	13946	13946	13946	13946	13946	13946	13946
LPC O-24:2	10120	10120	10120	10120	10120	10120	10120	10120
LYSINE	167620	167620	167620	167620	167620	167620	167620	167620
MET-ALA	6659	6659	6659	6659	6659	6659	6659	6659
METFORMIN	8612	8612	8612	8612	8612	8612	8612	8612
METHIONINE	6512	6512	6512	6512	6512	6512	6512	6512
N-(3-HYDROXYPHENYL)ACETAMIDE	11504	11504	11504	11504	11504	11504	11504	11504
N-ACETYLARGININE	9528	9528	9528	9528	9528	9528	9528	9528
N-ACETYLCARNOSINE	19083	19083	19083	19083	19083	19083	19083	19083
N-METHYL-7H-PURIN-6-AMINE	3641	3641	3641	3641	3641	3641	3641	3641
N-METHYLHYDANTOIN	3683	3683	3683	3683	3683	3683	3683	3683
N(6)-METHYLLYSINE	33626	33626	33626	33626	33626	33626	33626	33626
N1-ACETYLSPERMIDINE	10432	10432	10432	10432	10432	10432	10432	10432
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE	47059	47059	47059	47059	47059	47059	47059	47059
N1,N12-DIACETYLSPERMINE	3049	3049	3049	3049	3049	3049	3049	3049
N8-ACETYLSPERMIDINE	5379	5379	5379	5379	5379	5379	5379	5379
NIACINAMIDE	49836	49836	49836	49836	49836	49836	49836	49836
P-ACETAMIDOPHENYLGLUCURONIDE	12245	12245	12245	12245	12245	12245	12245	12245
PARAXANTHINE	32269	32269	32269	32269	32269	32269	32269	32269
PC 36:4	16246	16246	16246	16246	16246	16246	16246	16246
PC O-28:7	13158	13158	13158	13158	13158	13158	13158	13158
PC O-29:1	7818	7818	7818	7818	7818	7818	7818	7818
PC O-30:1	21705	21705	21705	21705	21705	21705	21705	21705
PC O-31:1	5134	5134	5134	5134	5134	5134	5134	5134
PC O-31:2	83480	83480	83480	83480	83480	83480	83480	83480
PC O-32:0	23001	23001	23001	23001	23001	23001	23001	23001
PC O-32:1	12907	12907	12907	12907	12907	12907	12907	12907
PC O-32:2	4891	4891	4891	4891	4891	4891	4891	4891
PC O-33:0	5636	5636	5636	5636	5636	5636	5636	5636
PC O-33:1	49297	49297	49297	49297	49297	49297	49297	49297
PC O-33:2	61033	61033	61033	61033	61033	61033	61033	61033
PC O-33:3	15909	15909	15909	15909	15909	15909	15909	15909
PC O-34:1	7361	7361	7361	7361	7361	7361	7361	7361
PC O-34:3	26684	26684	26684	26684	26684	26684	26684	26684
PC O-35:1	136591	136591	136591	136591	136591	136591	136591	136591
PC O-35:3	45107	45107	45107	45107	45107	45107	45107	45107
PC O-36:1	31991	31991	31991	31991	31991	31991	31991	31991
PC O-36:2	30254	30254	30254	30254	30254	30254	30254	30254
PC O-36:6	15304	15304	15304	15304	15304	15304	15304	15304
PC O-37:1	54183	54183	54183	54183	54183	54183	54183	54183
PC O-37:2	63698	63698	63698	63698	63698	63698	63698	63698
PC O-37:3	21610	21610	21610	21610	21610	21610	21610	21610
PC O-37:4	9874	9874	9874	9874	9874	9874	9874	9874
PC O-37:6	8072	8072	8072	8072	8072	8072	8072	8072
PC O-38:1	31137	31137	31137	31137	31137	31137	31137	31137
PC O-38:2	22735	22735	22735	22735	22735	22735	22735	22735
PC O-38:3	47491	47491	47491	47491	47491	47491	47491	47491
PC O-38:7	57323	57323	57323	57323	57323	57323	57323	57323
PC O-39:1	172338	172338	172338	172338	172338	172338	172338	172338
PC O-39:2	307392	307392	307392	307392	307392	307392	307392	307392
PC O-39:3	325885	325885	325885	325885	325885	325885	325885	325885
PC O-39:4	93146	93146	93146	93146	93146	93146	93146	93146
PC O-39:5	627252	627252	627252	627252	627252	627252	627252	627252
PC O-39:8	28024	28024	28024	28024	28024	28024	28024	28024
PC O-40:0	10130	10130	10130	10130	10130	10130	10130	10130
PC O-40:1	21898	21898	21898	21898	21898	21898	21898	21898
PC O-40:2	31585	31585	31585	31585	31585	31585	31585	31585
PC O-40:3	11160	11160	11160	11160	11160	11160	11160	11160
PC O-40:4	64463	64463	64463	64463	64463	64463	64463	64463
PC O-40:5	14396	14396	14396	14396	14396	14396	14396	14396
PC O-40:6	8473	8473	8473	8473	8473	8473	8473	8473
PC O-40:8	46405	46405	46405	46405	46405	46405	46405	46405
PC O-41:2	9916	9916	9916	9916	9916	9916	9916	9916
PC O-41:4	26696	26696	26696	26696	26696	26696	26696	26696
PC O-41:5	131256	131256	131256	131256	131256	131256	131256	131256
PC O-41:7	7761	7761	7761	7761	7761	7761	7761	7761
PC O-41:8	6768	6768	6768	6768	6768	6768	6768	6768
PC O-42:3	14818	14818	14818	14818	14818	14818	14818	14818
PC O-42:4	20044	20044	20044	20044	20044	20044	20044	20044
PC O-42:5	8679	8679	8679	8679	8679	8679	8679	8679
PC O-42:6	43583	43583	43583	43583	43583	43583	43583	43583
PC O-42:7	20129	20129	20129	20129	20129	20129	20129	20129
PC O-43:8	5490	5490	5490	5490	5490	5490	5490	5490
PC O-43:9	9523	9523	9523	9523	9523	9523	9523	9523
PC O-44:5	18695	18695	18695	18695	18695	18695	18695	18695
PC O-44:8	10232	10232	10232	10232	10232	10232	10232	10232
PE 36:3	11062	11062	11062	11062	11062	11062	11062	11062
PE O-34:3	26458	26458	26458	26458	26458	26458	26458	26458
PE O-35:3	4792	4792	4792	4792	4792	4792	4792	4792
PE O-36:4	60440	60440	60440	60440	60440	60440	60440	60440
PE O-36:5	88265	88265	88265	88265	88265	88265	88265	88265
PE O-38:6	161576	161576	161576	161576	161576	161576	161576	161576
PE O-38:7	77325	77325	77325	77325	77325	77325	77325	77325
PE O-40:7	84148	84148	84148	84148	84148	84148	84148	84148
PHENYLALANINE	20730	20730	20730	20730	20730	20730	20730	20730
PI-CER 39:4;3O	5920	5920	5920	5920	5920	5920	5920	5920
PI-CER 41:3;3O	7172	7172	7172	7172	7172	7172	7172	7172
PI-CER 41:4;3O	5766	5766	5766	5766	5766	5766	5766	5766
PI 34:1	12581	12581	12581	12581	12581	12581	12581	12581
PI 34:2	14808	14808	14808	14808	14808	14808	14808	14808
PI 36:4	10013	10013	10013	10013	10013	10013	10013	10013
PI 38:3	11953	11953	11953	11953	11953	11953	11953	11953
PIPECOLIC ACID	9191	9191	9191	9191	9191	9191	9191	9191
PIPERIDINE-3-CARBOXYLIC ACID	6062	6062	6062	6062	6062	6062	6062	6062
PIPERINE	12143	12143	12143	12143	12143	12143	12143	12143
PRO-HYDROXYPRO	19250	19250	19250	19250	19250	19250	19250	19250
PROLINE	241145	241145	241145	241145	241145	241145	241145	241145
PROPANE-1,3-DIOL	960	960	960	960	960	960	960	960
PYROGLUTAMIC ACID	21769	21769	21769	21769	21769	21769	21769	21769
PYRROLIDINE-1-CARBOXAMIDINE	1985	1985	1985	1985	1985	1985	1985	1985
QUINOLIN-4-OL	5515	5515	5515	5515	5515	5515	5515	5515
QUINOLIN-5-OL	9995	9995	9995	9995	9995	9995	9995	9995
S-ADENOSYLHOMOCYSTEINE	7328	7328	7328	7328	7328	7328	7328	7328
SER ARG	5610	5610	5610	5610	5610	5610	5610	5610
SER ASP LYS PRO	8386	8386	8386	8386	8386	8386	8386	8386
SM 30:1;2	20562	20562	20562	20562	20562	20562	20562	20562
SM 34:1;2	1324256	1324256	1324256	1324256	1324256	1324256	1324256	1324256
SM 35:0;2	11663	11663	11663	11663	11663	11663	11663	11663
SM 35:1;2	15109	15109	15109	15109	15109	15109	15109	15109
SM 35:4;3	5635	5635	5635	5635	5635	5635	5635	5635
SM 36:0;2	66862	66862	66862	66862	66862	66862	66862	66862
SM 36:2;2	104267	104267	104267	104267	104267	104267	104267	104267
SM 37:0;2	36145	36145	36145	36145	36145	36145	36145	36145
SM 37:1;2	22388	22388	22388	22388	22388	22388	22388	22388
SM 37:2;2	5016	5016	5016	5016	5016	5016	5016	5016
SM 37:4;3	15904	15904	15904	15904	15904	15904	15904	15904
SM 38:1;2	252827	252827	252827	252827	252827	252827	252827	252827
SM 38:2;2	133046	133046	133046	133046	133046	133046	133046	133046
SM 38:3;2	11097	11097	11097	11097	11097	11097	11097	11097
SM 39:1;2	44014	44014	44014	44014	44014	44014	44014	44014
SM 39:2;2	52734	52734	52734	52734	52734	52734	52734	52734
SM 39:3;2	130214	130214	130214	130214	130214	130214	130214	130214
SM 39:4;2	10260	10260	10260	10260	10260	10260	10260	10260
SM 39:4;3	14677	14677	14677	14677	14677	14677	14677	14677
SM 39:7;2	170523	170523	170523	170523	170523	170523	170523	170523
SM 39:8;2	2273873	2273873	2273873	2273873	2273873	2273873	2273873	2273873
SM 39:9;2	110727	110727	110727	110727	110727	110727	110727	110727
SM 40:1;2	2227584	2227584	2227584	2227584	2227584	2227584	2227584	2227584
SM 40:2;2	714980	714980	714980	714980	714980	714980	714980	714980
SM 40:3;2	26427	26427	26427	26427	26427	26427	26427	26427
SM 40:5;2	4831	4831	4831	4831	4831	4831	4831	4831
SM 40:7;2	17272	17272	17272	17272	17272	17272	17272	17272
SM 40:8;2	87432	87432	87432	87432	87432	87432	87432	87432
SM 40:9;2	22874	22874	22874	22874	22874	22874	22874	22874
SM 41:1;2	20438	20438	20438	20438	20438	20438	20438	20438
SM 41:10;2	341347	341347	341347	341347	341347	341347	341347	341347
SM 41:2;2	18889	18889	18889	18889	18889	18889	18889	18889
SM 41:3;2	40573	40573	40573	40573	40573	40573	40573	40573
SM 41:5;2	13776	13776	13776	13776	13776	13776	13776	13776
SM 41:8;2	1876388	1876388	1876388	1876388	1876388	1876388	1876388	1876388
SM 42:1;2	96794	96794	96794	96794	96794	96794	96794	96794
SM 42:2;2	2121657	2121657	2121657	2121657	2121657	2121657	2121657	2121657
SM 42:2;3	28513	28513	28513	28513	28513	28513	28513	28513
SM 42:3;2	125024	125024	125024	125024	125024	125024	125024	125024
SM 42:3;3	16655	16655	16655	16655	16655	16655	16655	16655
SM 42:4;3	11396	11396	11396	11396	11396	11396	11396	11396
SM 42:5;3	9344	9344	9344	9344	9344	9344	9344	9344
SM 42:6;2	9407	9407	9407	9407	9407	9407	9407	9407
SM 43:0;2	12366	12366	12366	12366	12366	12366	12366	12366
SM 43:1;2	7697	7697	7697	7697	7697	7697	7697	7697
SM 43:10;2	842487	842487	842487	842487	842487	842487	842487	842487
SM 43:2;2	8246	8246	8246	8246	8246	8246	8246	8246
SM 43:3;3	18302	18302	18302	18302	18302	18302	18302	18302
SM 43:4;2	50831	50831	50831	50831	50831	50831	50831	50831
SM 43:5;2	46254	46254	46254	46254	46254	46254	46254	46254
SM 43:9;2	381152	381152	381152	381152	381152	381152	381152	381152
SM 44:3;3	8170	8170	8170	8170	8170	8170	8170	8170
SM 45:11;2	106874	106874	106874	106874	106874	106874	106874	106874
SM 45:2;2	9377	9377	9377	9377	9377	9377	9377	9377
SM 45:3;2	17072	17072	17072	17072	17072	17072	17072	17072
SM 45:5;2	26396	26396	26396	26396	26396	26396	26396	26396
SM 45:6;2	12326	12326	12326	12326	12326	12326	12326	12326
SM 47:5;2	31011	31011	31011	31011	31011	31011	31011	31011
SM 47:6;2	15139	15139	15139	15139	15139	15139	15139	15139
SM 47:7;2	5807	5807	5807	5807	5807	5807	5807	5807
SM 49:5;2	5420	5420	5420	5420	5420	5420	5420	5420
SM 49:6;2	9002	9002	9002	9002	9002	9002	9002	9002
SN-GLYCERO-3-PHOSPHOCHOLINE	1117825	1117825	1117825	1117825	1117825	1117825	1117825	1117825
SPBP 18:1;O	11991	11991	11991	11991	11991	11991	11991	11991
SUCROSE	23240	23240	23240	23240	23240	23240	23240	23240
TAURINE	18817	18817	18817	18817	18817	18817	18817	18817
TG 47:0	6611	6611	6611	6611	6611	6611	6611	6611
TG 52:3	28778	28778	28778	28778	28778	28778	28778	28778
TG 52:4	15354	15354	15354	15354	15354	15354	15354	15354
TG 54:4	5774	5774	5774	5774	5774	5774	5774	5774
THEOPHYLLINE	204471	204471	204471	204471	204471	204471	204471	204471
THR GLU	1293	1293	1293	1293	1293	1293	1293	1293
THREONINE	11041	11041	11041	11041	11041	11041	11041	11041
TRANS-3-HYDROXYCOTININE	4131	4131	4131	4131	4131	4131	4131	4131
TRIGONELLINE	97607	97607	97607	97607	97607	97607	97607	97607
TRIMETHYL(2-{[(2R)-2-(OCTADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	125037	125037	125037	125037	125037	125037	125037	125037
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	2294681	2294681	2294681	2294681	2294681	2294681	2294681	2294681
TRIMETHYL(2-{[(2R)-3-(OCTADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	68944	68944	68944	68944	68944	68944	68944	68944
TRIMETHYL(2-{[(2R)-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	125139	125139	125139	125139	125139	125139	125139	125139
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	256196	256196	256196	256196	256196	256196	256196	256196
TRIMETHYLAMINE	1692	1692	1692	1692	1692	1692	1692	1692
TRIMETHYLAMINE N-OXIDE	10091	10091	10091	10091	10091	10091	10091	10091
TRYPTOPHAN	27380	27380	27380	27380	27380	27380	27380	27380
TRYPTOPHANOL	28592	28592	28592	28592	28592	28592	28592	28592
TYROSINE	38253	38253	38253	38253	38253	38253	38253	38253
UROCANIC ACID	14723	14723	14723	14723	14723	14723	14723	14723
VAL GLU	1325	1325	1325	1325	1325	1325	1325	1325
VALSARTAN	5060	5060	5060	5060	5060	5060	5060	5060
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Time	m/z	Entropy
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	11.512	562.326	2.547
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	5.369	706.5563	1.804
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	1.041	760.585	1.339
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	4.003	806.5691	1.154
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	3.96	792.5898	1.334
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	5.355	834.601	2.668
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	3.81	818.6062	1.525
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	3.9	794.6054	1.273
(2-{[(2R)-2-HYDROXY-3-(ICOSANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	12.099	552.4008	2.456
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	12.614	524.3707	2.151
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	13.148	482.3489	2.333
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	13.036	508.345	1.8
(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	12.735	522.3544	2.203
(2-{[(2R)-2,3-BIS(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	5.344	790.6256	3.107
(2-{[(2R)-2,3-BIS(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	6.147	678.4696	1.671
(2-{[(2R)-2,3-BIS[(11Z)-ICOS-11-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	2.56	842.6363	2.202
(2-{[(2R)-2,3-BIS[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	3.798	830.5682	1.7
(2-{[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	5.162	730.55	1.623
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	3.762	808.5839	1.291
(2-{[(2R)-2,3-BIS[(9Z)-TETRADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	11.535	674.5309	1.603
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	9.041	782.5803	2.246
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	4.907	778.5436	3.68
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	12.696	510.3559	2.122
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	5.536	762.5952	2.022
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	4.813	706.5383	1.28
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	3.874	782.5697	1.16
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	4.382	758.5703	1.149
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	11.311	480.3435	2.053
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-2-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM	4.014	834.6022	1.323
(2-AMINO-1,1-DIMETHYL-ETHYL)AMINE	24.135	72.0809	2.327
(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(HEXADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	6.991	764.5213	1.405
(2-AMINOETHOXY)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	6.867	792.5532	2.087
(2-AMINOETHOXY)[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPOXY]PHOSPHINIC ACID	6.147	752.5581	3.742
(2-AMINOETHOXY)[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	6.776	768.553	1.634
(2-AMINOETHOXY)[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	7.263	744.5528	0.971
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID	14.224	482.3235	2.481
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	14.311	480.3072	2.538
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	4.701	744.5646	1.353
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID	1.157	740.5249	3.466
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID	7.15	740.5212	1.467
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID	7.71	716.5216	1.441
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID	14.496	454.2911	2.506
(2E)-3-(1H-INDOL-3-YL)PROP-2-ENOIC ACID	8.845	170.0603	2.054
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACID	30.351	189.1227	1.753
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-CARBAMOYLBUTANOIC ACID	57.122	276.1175	1.873
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID	34.771	261.1424	1.598
(2S)-2-AMINO-3-({HYDROXY[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHORYL}OXY)PROPANOIC ACID	19.098	812.5416	2.344
(2S)-2-AMINO-3-({HYDROXY[(2R)-2-[(9Z)-OCTADEC-9-ENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHORYL}OXY)PROPANOIC ACID	19.474	790.5578	1.446
(2S)-2-AMINO-5-ETHANIMIDAMIDOPENTANOIC ACID	44.21	174.1224	1.568
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID	43.108	175.143	2.378
(2S)-2-AMINO-6-[(4S)-4-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID	60.382	276.1539	2.728
(2S)-4-AMINO-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-KETO-BUTYRIC ACID	58.66	289.1604	4.174
(2S)-6-AMINO-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID	61.808	276.1539	3.184
(2S,3S)-2-AMINO-3-METHYLPENTANOIC ACID	20.128	132.1012	3.529
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[3-[(2S)-5-KETO-1-METHYL-PYRROLIDIN-2-YL]PYRIDIN-1-IUM-1-YL]TETRAHYDROPYRAN-2-CARBOXYLATE	39.209	353.1336	0.683
(2S,3S,4S,5R,6S)-6-[[(1S,9R,10S)-17-METHYL-17-AZATETRACYCLO[7.5.3.01,10.02,7]HEPTADECA-2(7),3,5-TRIEN-4-YL]OXY]-3,4,5-TRIS(OXIDANYL)OXANE-2-CARBOXYLIC ACID	31.878	434.2163	1.369
(3-CARBOXYPROPYL)TRIMETHYLAZANIUM	15.46	146.1166	2.301
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE	14.646	204.122	1.081
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	7.801	187.0966	2.14
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	21.541	248.1486	1.127
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	27.081	276.1429	3.219
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	24.717	290.1587	3.138
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	3.392	424.3417	3.541
(3R)-3-HYDROXY-4-(TRIMETHYLAZANIUMYL)BUTANOATE	24.119	162.1116	2.889
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE	1.415	263.2368	4.707
(S)-HOMOSTACHYDRINE	14.177	158.1171	2.109
[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-(OCTADECANOYLOXY)PROPOXY]({[(1S,3R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY})PHOSPHINIC ACID	19.012	887.5616	2.144
[(2R)-3-CETYLOXY-2-(METHYLCARBAMOYLOXY)PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	12.22	539.3893	2.628
[(2R)-3-CETYLOXY-2-[[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]THIO]PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.097	784.5842	1.283
[(2S)-2-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-3-STEAROYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	3.831	810.6004	1.201
[(2S)-3-(HEXADECYLTHIO)-2-(1-OXOHEXADECYLAMINO)PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	4.485	735.5714	1.65
[(5S)-5-AMINO-5-CARBOXYPENTYL]TRIMETHYLAZANIUM	44.589	189.1586	1.592
[(E)-3-HYDROXY-2-STEARAMIDO-OCTADEC-4-ENYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	10.866	731.6045	1.04
[2-(TRIMETHYLAZANIUMYL)ETHOXY]PHOSPHONIC ACID	1.91	184.073	2.657
[2-[(5Z,8Z,11Z,14Z,17Z)-EICOSA-5,8,11,14,17-PENTAENOYL]OXY-3-HEXADECANOYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	1.038	780.5548	1.508
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	12.257	550.3852	2.435
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	12.326	542.3232	2.303
[3-HEXADECOXY-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	3.913	768.5876	1.385
[3-HEXADECOXY-2-[(8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE	4.149	770.6024	1.484
[3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE	12.632	520.3393	2.124
1-(3-AMINOPIPERIDINO)ETHANONE	5.817	143.118	2.313
1-(4-BROMO-2-FLUORO-PHENYL)PROPAN-1-ONE	19.881	125.0206	1.919
1-HEXADECANOYL-2-(5-OXOVALEROYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	8.559	594.3756	2.099
1-HEXADECANOYL-2-DODECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	5.033	678.5063	1.055
1-HEXADECYL-2-(5Z,8Z,11Z,14Z,17Z-EICOSAPENTAENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	3.822	766.5737	1.208
1-HEXADECYL-2-(9Z-OCTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	1.218	746.5887	1.653
1-METHYL NICOTINAMIDE	8.8	137.0702	2.613
1-METHYLADENOSINE	20.383	282.1193	1.998
1-METHYLHISTAMINE	43.599	126.1015	2.878
1-METHYLXANTHINE	5.298	110.0341	2.277
1-OCTADECANOYL-2-(9E-OCTADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE	4.743	810.6004	1.484
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE	14.956	144.1011	2.15
1,2-DIMETHYL-5-NITRO-1H-IMIDAZOLE	43.51	96.0684	2.824
1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	14.32	510.323	2.974
1~{H}-INDOLE-4-CARBALDEHYDE	20.968	146.0596	2.099
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID	24.394	141.0649	2.865
2-(2,2,2-TRIFLUOROETHYLAMINO)ETHANOL	14.771	114.0296	1.549
2-(3-CHLOROPHENYL)-3,5,5-TRIMETHYL-MORPHOLIN-2-OL	2.186	238.0987	3.227
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDE	8.029	267.1706	3.138
2-(ACETYLTHIO)ETHYL-TRIMETHYL-AMMONIUM	21.291	104.0687	1.937
2-(DIMETHYLAMINO)PROPAN-1-OL	36.169	86.0967	1.928
2-(TRIMETHYLAMMONIO)PROPIONATE	14.643	132.1012	1.678
2-(TRIMETHYLAZANIUMYL)ETHYL CARBAMATE	4.883	147.1168	1.723
2-[(2R)-PYRROLIDIN-1-IUM-2-YL]ACETATE	13.125	112.8954	1.803
2-[(CARBOXYMETHYL)AMINO]ACETIC ACID	61.381	134.0445	2.166
2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]ACETIC ACID	57.905	232.1392	3.668
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACID	8.826	414.2987	5.843
2-AMINO-1-PHENYLETHAN-1-ONE	20.727	136.0751	1.718
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID	20.791	188.0698	2.84
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID	20.786	209.0916	2.897
2-AMINO-6-(1-AMINOETHYLIDENEAMINO)HEXANOIC ACID	43.289	130.0864	2.355
2-AMINOPENTANEDIOIC ACID	39.318	148.0593	1.509
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE	34.074	124.086	3.385
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE	43.305	170.0913	2.686
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID	7.517	188.0701	3.021
2-HYDROXYCINNAMIC ACID	26.12	165.0543	3.13
2-METHOXYPYRAZINE	41.538	111.055	3.116
2-METHYLBUT-3-EN-2-OL	20.95	69.0699	2.107
2-METHYLPYRROLIDINE	5.232	86.0966	2.124
2-PIPERIDINONE	1.506	100.0755	2.774
2,5-DIAMINOPENTANOIC ACID	40.034	133.0975	0.59
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE	8.636	247.1442	2.506
3-(2-PYRIMIDYL)PROPIONIC ACID	43.385	153.0655	2.938
3-(DIPHENYL-1,3-OXAZOL-2-YL)PROPANOIC ACID	1.497	294.112	3.823
3-{[(2R)-1-CARBOXY-3-(TRIMETHYLAZANIUMYL)PROPAN-2-YL]OXY}-3-OXOPROPANOATE	39.504	248.1115	1.863
3-AMINOQUINOLINE	20.873	145.0809	2.827
3-METHYLADENINE	20.349	150.0768	1.624
3-METHYLINDOLE	21.183	132.0839	3.246
3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL	1.972	459.28	2.099
4-(2-AMINO-1-HYDROXYETHYL)PHENOL	26.103	136.0756	1.718
4-AMINOPHENOL	27.578	110.0607	2.16
4-AMINOPYRIDINE	43.327	95.0596	2.279
4-HYDROXYBENZALDEHYDE	25.948	123.0436	1.885
4-HYDROXYCINNAMIC ACID	26.033	147.0435	2.024
4-KETO-6-METHYL-1H-PYRIDINE-3-CARBOXYLIC ACID	1.941	136.0388	3.4
4-METHYLBENZAMIDE	25.906	119.0484	2.069
4-METHYLPYRIDINE	3.32	94.065	2.733
4-METHYLQUINOLIN-2(1H)-ONE	21.192	142.0653	2.485
5-(TRIMETHYLAMMONIO)VALERATE	11.474	160.1327	2.681
5-AMINO-LEVULINIC ACID	61.581	114.055	2.109
5-GLUTAMYL-ALANINE	44.175	219.0964	2.482
5-GUANIDINO-2-[[3-METHYL-2-(PYROGLUTAMOYLAMINO)PENTANOYL]AMINO]VALERIC ACID	30.031	399.2341	3.377
6-CHLORO-7H-PURINE	5.497	119.0346	3.157
6-METHYLPYRIDIN-3-OL	6.384	110.0601	2.562
7-METHYLGUANINE	6.638	166.0725	2.564
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID	1.424	597.5049	6.51
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID	1.425	279.2314	4.647
ACETAMINOPHEN	1.362	152.0705	2.784
ADENINE	41.74	136.0619	1.568
ALPHA-N-PHENYLACETYLGLUTAMINE	13.212	265.1172	2.291
AMP	42.246	348.068	1.634
ANILINE	20.753	94.0648	1.182
ARG GLU	59.843	304.161	3.84
ARG GLY	58.492	232.1392	1.452
ARG PRO PRO	39.146	369.2227	3.8
ARGININE	47.163	175.1178	1.755
BETAINE	14.92	118.0857	1.467
BETAINE ALDEHYDE	24.481	102.0914	1.344
BETONICINE	20.068	160.0959	2.519
BRADYKININ	53.907	530.7874	3.639
BRADYKININ HYDROXYPROLINE	59.301	538.7842	3.379
CADAVERINE	20.95	86.0961	2.666
CAFFEINE	1.292	195.0876	2.838
CAR 10:0	4.783	316.2473	1.591
CAR 10:1	4.826	314.232	1.995
CAR 12:0	4.165	344.2789	1.646
CAR 14:0	3.801	372.3096	1.859
CAR 16:0	3.547	400.3413	2.243
CAR 18:0	3.319	428.3717	3.628
CAR 3:0	11.71	218.1379	1.168
CAR 4:0	9.622	232.1535	1.2
CAR 6:0	6.566	260.1849	1.552
CAR 8:0	5.39	288.2163	1.507
CAR 8:1	6.26	286.2006	1.669
CAR(4:0(3ME))	7.573	246.1691	1.469
CARBAMAZEPINE	1.484	237.1025	2.307
CER 40:1;2	0.969	622.6135	2.401
CER 42:1;2	0.908	632.6347	2.692
CER 42:2;2	0.934	648.6299	3.21
CHOLESTEROL	0.865	369.3515	5.321
CHOLINE	4.829	104.1065	2.342
CHOLINE PHOSPHATE	12.946	184.073	2.507
CITRULLINE	38.379	159.0753	1.22
CORTISOL	1.358	363.2177	5.096
COTININE	1.395	177.102	2.549
CREATINE	28.976	132.0758	1.634
CREATININE	3.961	114.0659	0.926
CYSTEINE	60.05	122.0265	1.771
CYTIDINE 5'-DIPHOSPHOCHOLINE	62.236	489.1137	2.276
CYTOSINE	14.496	112.0503	2.82
DIHYDROTHYMINE	29.204	115.055	1.489
DIMETHYLARGININE	40.023	203.1502	2.671
ECTOINE	26.126	143.0808	2.121
EDETIC ACID	61.531	293.0968	2.099
ERGOTHIONEINE	27.034	230.0947	2.074
FOSINOPRIL	2.054	564.3582	3.34
GAMMA-LINOLENYL CARNITINE	3.565	422.3271	2.553
GLU THR ARG	39.338	405.2083	2.88
GLU VAL	37.428	247.1273	2.565
GLUTAMIC ACID	39.263	130.0489	2.078
GLUTAMINE	34.556	130.0489	1.933
GLYCOCHOLIC ACID	15.249	430.2948	3.767
GLYCOURSODEOXYCHOLIC ACID	8.808	432.3101	5.375
GM3 D34:1	29.174	1153.7166	3.432
HEX3CER 18:1;2O/16:0	23.293	1024.6752	2.874
HEXAETHYLENE GLYCOL	1.782	283.1747	1.678
HEXCER 33:2;3	2.269	700.5709	3.049
HIS-GLU	52.316	285.1184	2.192
HIS ALA	41.872	227.1124	1.315
HIS LEU	30.604	269.1593	1.672
HISTAMINE	39.675	95.0603	2.278
HISTIDINE	40.006	110.0712	2.738
HOMOARGININE	45.82	189.1336	3.061
HYPOXANTHINE	5.656	137.0452	2.573
INDOLE	20.947	118.065	3.216
KYNURENIC ACID	13.374	190.0494	1.292
KYOTORPHIN	44.803	338.1816	4.56
L-ARGINYL-L-PHENYLALANINE	38.83	322.1868	3.688
L-ARGINYL-L-PROLINE	49.306	272.1707	2.825
L-CYSTINE	59.93	241.0294	2.486
L-ISOLEUCYL-L-ARGININE	40.95	288.2014	3.409
L-METHIONINE S-OXIDE	34.309	166.0531	1.792
L-PHENYLALANYL-L-ARGININE	38.251	322.1861	3.923
L-PHENYLALANYL-L-LYSINE	39.342	294.1806	2.476
L-PROLINAMIDE	51.281	115.0856	1.098
LACCER D40:1	28.975	1181.7491	3.31
LEUCINE	19.05	132.1018	2.879
LPC 14:0	13.363	468.3084	2.156
LPC 15:1	13.151	480.3161	3.303
LPC 16:0	13.062	496.3469	2.134
LPC 16:1	12.739	494.3235	2.138
LPC 16:2	13.323	492.3104	2.087
LPC 17:1	11.757	508.3428	2.825
LPC 19:0	12.055	538.3715	2.84
LPC 19:1	12.389	536.3724	3.097
LPC 20:1	11.775	550.3802	2.851
LPC 20:2	12.347	548.3674	2.706
LPC 20:4	8.185	566.3219	2.821
LPC 21:2	14.436	562.3487	2.312
LPC 22:3	12.132	574.3603	3.27
LPC 22:4	12.146	572.3702	2.414
LPC 22:5	12.003	570.3533	2.44
LPC 22:6	12.425	568.3388	2.206
LPC 30:1	10.207	690.562	1.937
LPC 40:7	5.998	818.5903	2.999
LPC 42:9	6.082	842.5952	2.405
LPC O-13:0	13.966	440.2754	1.968
LPC O-16:0	13.432	482.3489	1.726
LPC O-17:1	9.984	494.3234	2.346
LPC O-17:2	13.356	492.3078	2.435
LPC O-18:0	12.99	510.3867	1.844
LPC O-18:1	13.312	508.374	1.917
LPC O-18:2	13.344	506.3598	2.426
LPC O-20:0	12.254	538.3874	2.273
LPC O-20:1	12.822	536.4058	2.763
LPC O-22:0	12.26	566.454	2.441
LPC O-22:2	12.728	562.4226	2.529
LPC O-24:2	12.37	590.4491	2.298
LYSINE	50.023	130.0853	0.95
MET-ALA	24.416	221.094	2.5
METFORMIN	6.29	130.1081	2.564
METHIONINE	23.482	104.0522	1.117
N-(3-HYDROXYPHENYL)ACETAMIDE	27.469	152.0696	2.105
N-ACETYLARGININE	31.878	217.1284	4.047
N-ACETYLCARNOSINE	34.211	269.1233	2.335
N-METHYL-7H-PURIN-6-AMINE	20.314	150.077	1.63
N-METHYLHYDANTOIN	29.144	115.0511	1.695
N(6)-METHYLLYSINE	44.89	161.1274	1.537
N1-ACETYLSPERMIDINE	38.014	188.1745	1.849
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE	1.864	153.0655	3.321
N1,N12-DIACETYLSPERMINE	36.229	287.2428	1.825
N8-ACETYLSPERMIDINE	38.673	188.1745	2.924
NIACINAMIDE	1.553	123.0552	2.397
P-ACETAMIDOPHENYLGLUCURONIDE	27.514	328.1022	1.748
PARAXANTHINE	1.339	181.0719	3.172
PC 36:4	2.265	804.5536	2.28
PC O-28:7	6.583	650.4382	1.651
PC O-29:1	2.174	676.546	1.583
PC O-30:1	6.282	690.5616	1.569
PC O-31:1	14.108	704.5768	1.765
PC O-31:2	7.151	702.5591	1.939
PC O-32:0	13.171	720.5713	1.727
PC O-32:1	6.472	718.5927	1.778
PC O-32:2	4.082	716.557	1.749
PC O-33:0	8.732	734.6219	1.546
PC O-33:1	9.247	732.6082	1.515
PC O-33:2	10.226	730.5931	1.519
PC O-33:3	10.075	728.5773	1.893
PC O-34:1	9.709	746.6232	1.766
PC O-34:3	1.748	742.5724	1.752
PC O-35:1	5.531	760.6365	1.552
PC O-35:3	1.838	756.5525	1.545
PC O-36:1	9.58	774.6554	1.63
PC O-36:2	5.214	772.5787	1.651
PC O-36:6	3.957	764.5625	1.931
PC O-37:1	7.951	788.6706	1.542
PC O-37:2	8.927	786.6559	1.598
PC O-37:3	9.015	784.6295	2.145
PC O-37:4	9.394	782.596	2.458
PC O-37:6	3.758	778.5595	1.881
PC O-38:1	6.419	802.6778	2.029
PC O-38:2	3.974	800.6284	1.569
PC O-38:3	4.215	798.6058	1.805
PC O-38:7	3.847	790.5993	1.907
PC O-39:1	9.655	816.7006	1.653
PC O-39:2	10.255	814.6869	1.526
PC O-39:3	10.2	812.6714	1.593
PC O-39:4	9.85	810.6541	1.57
PC O-39:5	0.967	808.5859	1.579
PC O-39:8	6.338	802.5965	2.017
PC O-40:0	12.108	832.6966	1.679
PC O-40:1	9.83	830.7159	1.952
PC O-40:2	9.546	828.7018	1.955
PC O-40:3	9.511	826.6835	1.863
PC O-40:4	3.767	824.6473	1.599
PC O-40:5	2.251	822.6283	1.963
PC O-40:6	2.978	820.619	2.343
PC O-40:8	3.552	816.6002	2.47
PC O-41:2	9.902	842.717	2.23
PC O-41:4	3.25	838.628	2.077
PC O-41:5	0.993	836.6163	1.592
PC O-41:7	4.456	832.5812	1.523
PC O-41:8	6.358	830.558	2.184
PC O-42:3	3.482	854.6547	2.406
PC O-42:4	3.371	852.6791	1.685
PC O-42:5	4.025	850.662	2.175
PC O-42:6	3.461	848.6504	1.76
PC O-42:7	3.525	846.6352	1.784
PC O-43:8	3.332	858.5996	1.946
PC O-43:9	3.949	856.6204	2.087
PC O-44:5	3.828	878.6969	1.598
PC O-44:8	3.638	872.652	1.761
PE 36:3	7.625	764.5205	2.28
PE O-34:3	6.665	700.5269	3.285
PE O-35:3	6.884	714.5431	3.39
PE O-36:4	6.78	726.5443	4.201
PE O-36:5	6.229	724.5269	3.8
PE O-38:6	6.242	750.5425	4.427
PE O-38:7	6.358	748.5267	3.954
PE O-40:7	6.221	776.5602	4.4
PHENYLALANINE	19.904	166.0852	1.617
PI-CER 39:4;3O	19.455	860.5362	2.475
PI-CER 41:3;3O	19.47	890.5818	1.589
PI-CER 41:4;3O	18.449	888.5672	2.121
PI 34:1	19.861	859.5306	1.804
PI 34:2	19.891	857.514	1.537
PI 36:4	19.448	881.514	1.596
PI 38:3	19.482	911.5607	1.673
PIPECOLIC ACID	14.676	130.0859	1.231
PIPERIDINE-3-CARBOXYLIC ACID	49.093	130.0888	2.287
PIPERINE	0.954	286.1437	2.874
PRO-HYDROXYPRO	35.485	229.1182	1.178
PROLINE	23.774	116.0697	0.26
PROPANE-1,3-DIOL	13.089	114.8929	1.953
PYROGLUTAMIC ACID	13.201	130.0498	1.81
PYRROLIDINE-1-CARBOXAMIDINE	47.402	114.102	2.23
QUINOLIN-4-OL	8.077	146.0594	1.962
QUINOLIN-5-OL	8.616	146.0599	1.933
S-ADENOSYLHOMOCYSTEINE	39.269	385.1277	2.715
SER ARG	58.694	262.1496	3.8
SER ASP LYS PRO	46.096	488.2352	3.849
SM 30:1;2	11.767	647.5121	2.388
SM 34:1;2	11.098	703.5746	0.839
SM 35:0;2	4.103	719.5783	1.843
SM 35:1;2	1.193	717.5874	1.633
SM 35:4;3	3.206	727.5675	2.605
SM 36:0;2	5.129	733.6094	1.751
SM 36:2;2	10.66	729.5887	0.946
SM 37:0;2	4.525	747.5902	1.608
SM 37:1;2	9.787	745.6203	1.595
SM 37:2;2	9.777	743.6018	1.944
SM 37:4;3	4.276	755.5445	1.906
SM 38:1;2	5.468	759.6334	1.707
SM 38:2;2	5.223	757.5838	1.576
SM 38:3;2	5.09	755.5747	1.884
SM 39:1;2	4.896	773.6504	1.806
SM 39:2;2	1.114	771.6107	1.917
SM 39:3;2	4.107	769.593	1.573
SM 39:4;2	4.387	767.5764	1.816
SM 39:4;3	7.38	783.6157	2.078
SM 39:7;2	3.293	761.5878	1.607
SM 39:8;2	0.977	759.5744	1.699
SM 39:9;2	2.967	757.5579	1.673
SM 40:1;2	4.356	787.6052	1.447
SM 40:2;2	1.158	785.6491	1.855
SM 40:3;2	5.92	783.5906	1.825
SM 40:5;2	9.782	779.6035	1.787
SM 40:7;2	4.043	775.6054	1.698
SM 40:8;2	4.421	773.5907	1.519
SM 40:9;2	4.482	771.5897	2.047
SM 41:1;2	1.527	801.683	1.914
SM 41:10;2	2.057	783.5733	1.581
SM 41:2;2	1.382	799.6665	1.76
SM 41:3;2	9.976	797.6502	2.136
SM 41:5;2	1.735	793.5919	2.111
SM 41:8;2	1.124	787.6065	1.827
SM 42:1;2	1.209	815.6956	1.559
SM 42:2;2	9.91	813.6722	1.142
SM 42:2;3	9.571	829.7108	1.703
SM 42:3;2	4.611	811.6632	1.899
SM 42:3;3	8.951	827.6974	1.693
SM 42:4;3	9.278	825.6756	1.727
SM 42:5;3	4.176	823.6188	2.385
SM 42:6;2	9.537	805.6225	1.971
SM 43:0;2	12.241	831.6918	1.808
SM 43:1;2	6.9	829.7072	1.778
SM 43:10;2	1.002	811.6072	1.655
SM 43:2;2	1.682	827.696	2.154
SM 43:3;3	9.829	841.7119	2.065
SM 43:4;2	3.78	823.6377	1.744
SM 43:5;2	3.535	821.622	1.8
SM 43:9;2	4.209	813.6203	1.53
SM 44:3;3	3.564	855.6608	2.282
SM 45:11;2	3.71	837.6209	1.678
SM 45:2;2	3.797	855.7005	2.529
SM 45:3;2	3.552	853.685	1.889
SM 45:5;2	3.587	849.6542	1.739
SM 45:6;2	3.638	847.6398	1.834
SM 47:5;2	3.664	877.6859	1.751
SM 47:6;2	3.611	875.67	1.845
SM 47:7;2	3.65	873.6559	1.89
SM 49:5;2	3.366	905.718	1.681
SM 49:6;2	3.422	903.7007	1.61
SN-GLYCERO-3-PHOSPHOCHOLINE	36.037	258.1088	2.041
SPBP 18:1;O	23.206	380.2544	1.796
SUCROSE	31.559	365.1041	1.637
TAURINE	24.877	126.0211	1.026
TG 47:0	103.272	810.7523	2.809
TG 52:3	1.183	874.7839	3.762
TG 52:4	1.269	872.7649	3.96
TG 54:4	103.012	900.7965	3.496
THEOPHYLLINE	1.575	181.0718	3.031
THR GLU	43.101	249.1074	2.958
THREONINE	34.208	102.0546	2.143
TRANS-3-HYDROXYCOTININE	1.78	193.097	2.296
TRIGONELLINE	17.849	138.0541	2.563
TRIMETHYL(2-{[(2R)-2-(OCTADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	1.046	734.5702	1.361
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	1.144	786.6018	1.228
TRIMETHYL(2-{[(2R)-3-(OCTADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	5.308	734.569	1.346
TRIMETHYL(2-{[(2R)-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	1.064	772.5924	1.39
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM	4.911	732.5574	1.22
TRIMETHYLAMINE	27.672	114.0659	1.593
TRIMETHYLAMINE N-OXIDE	5.637	151.1441	1.068
TRYPTOPHAN	19.317	188.0707	2.925
TRYPTOPHANOL	21.156	144.0802	2.872
TYROSINE	25.93	165.0541	2.914
UROCANIC ACID	39.683	93.0448	1.735
VAL GLU	37.975	247.1282	2.344
VALSARTAN	3.151	436.2348	2.941
METABOLITES_END
#END