#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