#METABOLOMICS WORKBENCH efahy_20230425_000054 DATATRACK_ID:3951 STUDY_ID:ST002632 ANALYSIS_ID:AN004304 PROJECT_ID:PR001020
VERSION             	1
CREATED_ON             	April 25, 2023, 7:56 am
#PROJECT
PR:PROJECT_TITLE                 	Molecular Transducer of Physical Activity Consortium
PR:PROJECT_SUMMARY               	MoTrPAC is a national research consortium designed to discover and perform
PR:PROJECT_SUMMARY               	preliminary characterization of the range of molecular transducers (the
PR:PROJECT_SUMMARY               	"molecular map") that underlie the effects of physical activity in humans. The
PR:PROJECT_SUMMARY               	program's goal is to study the molecular changes that occur during and after
PR:PROJECT_SUMMARY               	exercise and ultimately to advance the understanding of how physical activity
PR:PROJECT_SUMMARY               	improves and preserves health. Preclinical and clinical studies will examine the
PR:PROJECT_SUMMARY               	systemic effects of endurance and resistance exercise across a range of ages and
PR:PROJECT_SUMMARY               	fitness levels by molecular probing of multiple tissues before and after acute
PR:PROJECT_SUMMARY               	and chronic exercise. This program is the largest targeted NIH investment of
PR:PROJECT_SUMMARY               	funds into the mechanisms of how physical activity improves health and prevents
PR:PROJECT_SUMMARY               	disease. The MoTrPAC program is supported by the NIH Common Fund and is managed
PR:PROJECT_SUMMARY               	by a trans-agency working group representing multiple NIH institutes and
PR:PROJECT_SUMMARY               	centers, led by the NIH Office of Strategic Coordination, National Institute of
PR:PROJECT_SUMMARY               	Arthritis and Musculoskeletal and Skin Diseases, National Institute of Diabetes
PR:PROJECT_SUMMARY               	and Digestive and Kidney Diseases, National Institute on Aging, and National
PR:PROJECT_SUMMARY               	Institute of Biomedical Imaging and Bioengineering. MoTrPAC Steering Committee:
PR:PROJECT_SUMMARY               	Wendy Kohrt, Chair, Russ Tracy, Co-Chair; NIH Program Manager, Concepcion
PR:PROJECT_SUMMARY               	Nierras. Euan Ashley and Matthew Wheeler are the PIs for the Motrpac
PR:PROJECT_SUMMARY               	Bioinformatics / Data Coordination Center.
PR:INSTITUTE                     	MoTrPAC
PR:LAST_NAME                     	Ashley
PR:FIRST_NAME                    	Euan A.
PR:ADDRESS                       	300 Pasteur Dr Rm A265. MC 5319. Stanford CA 94305. USA
PR:EMAIL                         	euan@stanford.edu
PR:PHONE                         	(650) 498-4900
#STUDY
ST:STUDY_TITLE                   	MoTrPAC: Endurance exercise training study in young adult rats, Rat Plasma -
ST:STUDY_TITLE                   	Untargeted Reversed-Phase Negative
ST:STUDY_SUMMARY                 	The goal of the endurance exercise training study in young adult rats (internal
ST:STUDY_SUMMARY                 	code: PASS1B-06) was to perform exercise training studies in adult (6 month)
ST:STUDY_SUMMARY                 	F344 rats, and from these rats collect as many tissues as feasible in order to
ST:STUDY_SUMMARY                 	provide high quality samples for detailed analysis by chemical analysis sites.
ST:STUDY_SUMMARY                 	Tissues were collected from 10-12 rats sedentary control rats concurrent with
ST:STUDY_SUMMARY                 	the collection of the 8-week training groups. The 8-week training group and
ST:STUDY_SUMMARY                 	controls were from the same cohort and same age at euthanasia (either 8). For
ST:STUDY_SUMMARY                 	the older age group, an additional set of controls (n=5-6) were collected with
ST:STUDY_SUMMARY                 	the 1-2 week training group. Rats were either sedentary or underwent an exercise
ST:STUDY_SUMMARY                 	training program. Rats were exercised on the rodent treadmill 5 days per week
ST:STUDY_SUMMARY                 	using a progressive training protocol designed to exercise the rats at
ST:STUDY_SUMMARY                 	approximately 70% of VO2max as outlined in the Table on the next page. Training
ST:STUDY_SUMMARY                 	was performed no earlier than 10:00 am and no later than 5:00 pm over 5
ST:STUDY_SUMMARY                 	consecutive days per week. Training was initiated with the treadmill set at 70%
ST:STUDY_SUMMARY                 	of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of
ST:STUDY_SUMMARY                 	exercise was increased by one minute each day until day 31 of training (start of
ST:STUDY_SUMMARY                 	week 7), when a duration of 50 min was reached. Speed and grade of each training
ST:STUDY_SUMMARY                 	session increased in larger increments due to treadmill parameters. The highest
ST:STUDY_SUMMARY                 	intensity and duration of training began on day 31. This intensity was
ST:STUDY_SUMMARY                 	maintained for the final 10 days of the protocol to ensure steady state had been
ST:STUDY_SUMMARY                 	achieved. If any rats were unable to perform at least 4 days of training per
ST:STUDY_SUMMARY                 	week they were removed from the study and euthanized. It is important to note
ST:STUDY_SUMMARY                 	that the starting treadmill speed varied depending on the sex and age of the
ST:STUDY_SUMMARY                 	rat. The initial and maximum speeds were based on VO2max measurements obtained
ST:STUDY_SUMMARY                 	during the pre-training testing of the compliant rats. Rats assigned to the
ST:STUDY_SUMMARY                 	control group followed a schedule similar to the training group. They were
ST:STUDY_SUMMARY                 	placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The
ST:STUDY_SUMMARY                 	treadmill was set at 0 m/min at an incline that corresponded to the incline
ST:STUDY_SUMMARY                 	being used by the training group.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Burant
ST:FIRST_NAME                    	Charles
ST:ADDRESS                       	6120 Brehm Tower,1000 Wall St., Ann Arbor, MI, 48105-5714
ST:EMAIL                         	burantc@med.umich.edu
ST:PHONE                         	(734) 232-0842
ST:SUBMIT_DATE                   	2019-09-19
ST:NUM_GROUPS                    	65
ST:TOTAL_SUBJECTS                	50
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:          	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-01	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-01-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-02	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-02-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-03	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-03-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-04	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-04-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-05	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-05-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-06	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-06-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-07	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-07-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000MP-08	Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000MP-08-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000PB-01	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000PB-01-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000PB-02	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000PB-02-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000PB-03	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000PB-03-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000PB-04	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000PB-04-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000SB-02	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000SB-02-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000SB-03	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000SB-03-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000SB-04	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000SB-04-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS00000SB-05	Group:QC-Blank | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS00000SB-05-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS000QCMP-01	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS000QCMP-01-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS000QCMP-02	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS000QCMP-02-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS000QCMP-03	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS000QCMP-03-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS000QCMP-04	Group:QC-Pooled | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS000QCMP-04-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS0UMRP01-03	Group:QC-ReCAS | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS0UMRP01-03-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CS0UMRP01-04	Group:QC-ReCAS | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CS0UMRP01-04-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80014-01	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80014-01-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80014-02	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80014-02-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80014-03	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80014-03-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80014-04	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80014-04-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80015-01	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80015-01-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80015-02	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80015-02-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80015-03	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80015-03-N.zip
SUBJECT_SAMPLE_FACTORS           	-	CSMR80015-04	Group:QC-Reference | Timepoint:0 hour | Sex:- | Tissue:-	raw_file=20191122-EX00979-A003-IN0028-CSMR80015-04-N.zip
SUBJECT_SAMPLE_FACTORS           	BC49E4EF-E2FE-4269-BAF0-461F768BD95D	90217013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00041981-90217013105-N.zip
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SUBJECT_SAMPLE_FACTORS           	0559B193-BED3-4170-B045-10A2B6441CB6	90229013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00041987-90229013105-N.zip
SUBJECT_SAMPLE_FACTORS           	90CFE5A4-76FE-4458-A2B1-A66F0B60118E	90232013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00041988-90232013105-N.zip
SUBJECT_SAMPLE_FACTORS           	F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF	90237013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00041989-90237013105-N.zip
SUBJECT_SAMPLE_FACTORS           	FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC	90239013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00041990-90239013105-N.zip
SUBJECT_SAMPLE_FACTORS           	1628FB23-6F66-47D4-8D82-63C87726F0FD	90245013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00041991-90245013105-N.zip
SUBJECT_SAMPLE_FACTORS           	69FD4884-786D-4F2A-97B1-6174FBD25D60	90248013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00041992-90248013105-N.zip
SUBJECT_SAMPLE_FACTORS           	0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E	90251013105	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00041993-90251013105-N.zip
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SUBJECT_SAMPLE_FACTORS           	F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17	90265013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00041998-90265013105-N.zip
SUBJECT_SAMPLE_FACTORS           	A77AC89A-1D9E-4516-9DA4-2BE99C8126EF	90266013105	Group:Control | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00041999-90266013105-N.zip
SUBJECT_SAMPLE_FACTORS           	2B969165-1A52-43AA-8FD9-39AFA62F094F	90267013105	Group:Training | Timepoint:8 weeks of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042000-90267013105-N.zip
SUBJECT_SAMPLE_FACTORS           	22D700B9-EDD0-4BC8-8155-EB9C39417F81	90280013105	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042001-90280013105-N.zip
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SUBJECT_SAMPLE_FACTORS           	9F3E1040-D409-421E-B635-2572DC20ED89	90283013105	Group:Training | Timepoint:4 weeks of training | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042003-90283013105-N.zip
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SUBJECT_SAMPLE_FACTORS           	89D6F615-D17C-4EB9-88EB-A602940FF179	90416013105	Group:Training | Timepoint:4 weeks of training | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042009-90416013105-N.zip
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SUBJECT_SAMPLE_FACTORS           	6D680EA2-C62B-4A35-8B6E-2ED6A79CB017	90421013105	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042011-90421013105-N.zip
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SUBJECT_SAMPLE_FACTORS           	10E282EB-1DBA-406E-BD5D-81027083A01D	90430013105	Group:Training | Timepoint:1 week of training or control time | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042015-90430013105-N.zip
SUBJECT_SAMPLE_FACTORS           	4E974304-21EB-42E8-A729-A7FB6B406E64	90439013105	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042016-90439013105-N.zip
SUBJECT_SAMPLE_FACTORS           	6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0	90441013105	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042017-90441013105-N.zip
SUBJECT_SAMPLE_FACTORS           	AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504	90444013105	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042018-90444013105-N.zip
SUBJECT_SAMPLE_FACTORS           	FDA87A8D-3634-4C42-9A1A-0EA03B58BB01	90449013105	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042019-90449013105-N.zip
SUBJECT_SAMPLE_FACTORS           	CDCFA3F1-07ED-4737-A36D-15EFEC325AA5	90450013105	Group:Training | Timepoint:2 weeks of training | Sex:Male	raw_file=20191122-EX00979-A003-IN0028-S00042020-90450013105-N.zip
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SUBJECT_SAMPLE_FACTORS           	EA5C8932-9325-4DA5-96BB-50CD49CEDD10	90560013105	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042022-90560013105-N.zip
SUBJECT_SAMPLE_FACTORS           	0645F621-878C-4C9B-84A6-58862BAA17D9	90564013105	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042023-90564013105-N.zip
SUBJECT_SAMPLE_FACTORS           	68083256-8DAA-4185-B446-0CAF600474B5	90567013105	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042024-90567013105-N.zip
SUBJECT_SAMPLE_FACTORS           	6A013AA1-4D1E-4B75-B691-6BA22D928E51	90571013105	Group:Training | Timepoint:1 week of training or control time | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042025-90571013105-N.zip
SUBJECT_SAMPLE_FACTORS           	B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E	90576013105	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042026-90576013105-N.zip
SUBJECT_SAMPLE_FACTORS           	DC8B35E8-4AA8-4829-8569-F223D069620C	90578013105	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042027-90578013105-N.zip
SUBJECT_SAMPLE_FACTORS           	8904857C-2073-4BBA-AC7C-1EC239E5BFF7	90581013105	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042028-90581013105-N.zip
SUBJECT_SAMPLE_FACTORS           	1F9BD644-303F-43E7-94BE-FF6654306F5E	90585013105	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042029-90585013105-N.zip
SUBJECT_SAMPLE_FACTORS           	0409BED3-F9FE-4C06-9920-74F5E5CA04A3	90587013105	Group:Training | Timepoint:2 weeks of training | Sex:Female	raw_file=20191122-EX00979-A003-IN0028-S00042030-90587013105-N.zip
#COLLECTION
CO:SAMPLE_TYPE                   	Plasma
#TREATMENT
TR:TREATMENT_SUMMARY             	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	See SOP
SP:SAMPLEPREP_PROTOCOL_FILENAME  	MiCAS_SOP002_Sample Preparation and Extraction_v3_20190904.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (100 x 2.1mm, 1.8um)
CH:METHODS_FILENAME              	M004_A1B1_0p45mLmin_20min_MS1_neg_WBsensON.m
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% methanol; 0.025% formic acid
CH:FLOW_GRADIENT                 	Linear ramp from 0% to 100% B from 0-10 minutes, hold 100% B until 17 minutes,
CH:FLOW_GRADIENT                 	linear return to 0% B from 17 to 17.1 minutes, hold 0% B until 20 minutes
CH:FLOW_RATE                     	0.45 ml/min
CH:COLUMN_TEMPERATURE            	55C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_TYPE               	QTOF
MS:INSTRUMENT_NAME               	Agilent 6545 QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	See SOP protocol MiCAS_SOP004_Data post-processing and QC_v2_20190904.pdf
MS:MS_RESULTS_FILE               	ST002632_AN004304_results.txt	UNITS:peak area	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	CS00000MP-01	CS00000SB-02	CS00000SB-03	CS00000PB-01	CS00000PB-02	CSMR80014-01	CSMR80014-02	CSMR80015-01	CSMR80015-02	CS00000MP-02	CS000QCMP-01	90222013105	90422013105	90571013105	90421013105	90430013105	90237013105	90227013105	90416013105	90449013105	CS00000MP-03	90252013105	90225013105	90560013105	90587013105	90450013105	90567013105	90420013105	90439013105	90248013105	CS00000MP-04	CS000QCMP-02	90258013105	90251013105	90223013105	90232013105	90218013105	90259013105	90578013105	90426013105	90423013105	CS00000MP-05	90292013105	90229013105	90267013105	90444013105	90239013105	90441013105	90217013105	90581013105	90564013105	CS00000MP-06	CS000QCMP-03	90266013105	90585013105	90254013105	90559013105	90289013105	90412013105	90265013105	90281013105	90245013105	CS00000MP-07	90283013105	90410013105	90406013105	90280013105	90576013105	CS000QCMP-04	CS00000MP-08	CS00000PB-03	CS00000PB-04	CS00000SB-04	CS00000SB-05	CSMR80014-03	CSMR80014-04	CSMR80015-03	CSMR80015-04	CS0UMRP01-03	CS0UMRP01-04
lactate	814444.578917139	19737.52249	15635.70244	11942.37957	12558.38696	1237824.04627362	1234901.92723772	590855.071600021	676343.472195805	761379.055267624	762837.20174314	481980.094303849	795284.930419046	673350.456062165	802385.27419825	392584.588306255	744525.762813019	573520.978780678	737637.117712862	859069.786257176	775147.073419757	1012350.66276433	493283.907962192	839059.488719268	753207.753392221	671299.06876093	749765.618305691	819290.035669952	767696.737920917	489008.172822281	792093.373461401	799667.908481086	762508.583908096	673741.196147383	372697.149534619	762116.106289344	964720.034065659	588535.828817948	767554.100670871	790845.742395903	749115.859254759	790224.633397584	632515.611888008	693327.80781059	656120.041181239	652814.404164808	735582.103191018	791822.502891456	952884.304758385	656366.34923921	634905.497923351	749066.544726569	761115.974217615	871189.544512887	677586.475966181	446875.414935548	670530.828469889	739248.439525902	895047.191471999	623180.27035229	730932.27966654	908722.759536079	810119.376468669	784854.531900921	676922.451423897	586372.940403559	616361.31001347	612659.336980844	790588.895160146	784996.828394351	10923.81265	12425.0537	17519.55931	15172.50634	1036230.19659149	998370.861167277	587900.379263907	592442.02627774	949645.10316056	1016666.69656576
2-hydroxybutyrate	591934.525552798	nan	nan	nan	nan	653406.620888625	648855.154473212	471089.495378601	472767.986450463	580345.847561186	561934.111542027	382534.435964655	654367.789000381	609730.582492259	697753.956066078	487962.103120991	496834.677849452	343906.640557046	594209.615702924	548513.627697158	589325.520017164	729376.494098035	406613.687142949	726524.140010078	658611.782080173	541801.97383357	727278.003227345	568433.200313754	693930.785256268	553663.443582253	580767.783512689	594445.027502253	482189.042462625	567643.182040251	322975.245975765	595989.404437382	678023.526471421	413352.494596315	704272.78296783	593807.596977614	492829.159653392	556298.952215144	555226.858755024	477362.527397699	500400.060388291	597453.301037089	508698.437694039	583443.320750007	727343.668200252	680741.739922581	629552.395348625	576892.213993491	594460.297919068	606393.483593769	681611.37959758	9502241.28405849	608003.315430446	544737.147379605	484634.605313969	429277.560834213	399737.057211588	638850.452497146	572754.286910357	620629.711262528	678760.29795562	530704.529573294	437857.871702806	632414.295938337	572376.741078871	588938.38402637	nan	nan	nan	nan	606829.227343806	621440.807968061	434665.166538884	10275659.7975619	316204.554777725	325117.531051975
3-hydroxybutyrate	1021752.14531336	nan	nan	nan	nan	1100592.34594036	1120916.60244677	511377.807766926	554513.744571277	994593.932215354	998126.4339554	430428.994543882	573703.49894434	1378876.03529611	670529.076859016	713561.706809885	469331.394529196	398815.929008026	1069339.46619644	635350.97225932	990466.821384199	1750593.09604632	437012.855620721	1260576.24165768	1820923.75731962	647493.350807983	1624283.48802912	1109042.24710198	792998.528647697	1221723.07831344	1002389.01432254	1002489.44579735	1037265.72923765	1524160.50114074	321465.138830334	586769.027151059	798350.251967453	706036.258602279	1686207.49478293	694745.67694994	554240.467947923	992005.585763625	671527.853706165	512588.722061753	942600.760148266	888007.592615874	508237.540464982	455820.53174822	624053.777456263	1641395.30265619	1646351.44939804	1016776.35071657	993493.604994075	1550624.22748061	1598115.46503842	21480946.0848006	1408738.67691249	761934.330970306	784249.361827913	623570.001831691	570139.447011362	1719702.29827941	1022641.88874491	763829.586240379	1572889.0979022	1118073.71038288	527451.888615003	1813825.46260227	1032329.50487174	1056502.02946821	nan	nan	nan	nan	1067662.72668342	1068223.93671772	532689.043981722	11941867.5777527	1366405.106719	1372285.53699769
serine	8702.57806920672	nan	nan	nan	nan	7405.91268811356	9849.41586295329	7628.54507764985	7674.12264240182	7841.02029758751	10658.2787443133	7376.18616592673	9855.55420003247	10213.6375401186	8419.90255194179	6481.37214625069	5903.89465943663	8160.58007480608	8946.45877485119	7340.26138635448	8144.40371247266	10630.9661953084	7669.14094522024	10299.5467865214	11673.0839907574	7033.72143925484	14551.1174246154	8515.04721953843	9519.51301777954	6879.37975368211	8605.37415430188	8234.06746303262	9321.9428525432	7748.79100748841	5489.55072500854	8161.06882392896	9051.52333904299	8586.37003871147	10658.0464926319	8670.99046638014	6188.66091662298	9367.43993793834	6623.5124593502	6779.08848355089	9266.54626857362	7286.29858283171	6186.68935660313	7226.2063854363	7729.77989742821	9172.40315490062	10908.772124218	8384.81053944545	9777.42043498279	9960.95083912829	9620.34913601541	7215.90631038824	9799.86368622208	6961.07585506758	8883.1063473219	6224.52787808997	6993.73473378905	8855.60680407823	7998.83471610193	7353.32139133435	8777.41636381217	8250.56288718186	8222.25665847343	8287.32287055992	8868.53767284567	8473.63477071094	nan	nan	nan	nan	7017.00732133908	6705.95799239415	7634.05536236479	7138.18719232972	9699.878870087	9710.6911625329
maleate	168531.870126616	nan	nan	nan	nan	366526.505304009	370265.264562845	271068.158887697	230028.80118963	180521.702306941	181058.132566089	172895.829014703	249439.026058392	131881.203511986	277104.89557114	243436.250648446	231291.310629122	160237.348220643	135663.490873525	270898.163930727	182297.99544139	177457.342386294	156202.821800197	131957.923503149	131712.439468386	281978.605109139	142850.289851286	147825.809183692	245115.055144199	119322.266322913	179506.255559597	177522.80681116	137153.932636302	153248.867672695	128311.463101738	246530.676108801	207368.391912481	116576.675008781	124942.722402601	250246.313166847	214866.884206902	177440.420130192	240141.154613628	221178.49735119	131321.805072787	233235.267340603	222124.112247916	252804.870984959	213512.267801866	130343.935756916	151606.773692415	177645.902566681	180624.715853662	134127.289686762	126762.62511965	96447.4207635075	126605.39164054	238198.303564761	138828.692196575	130563.990726787	220266.241563907	111812.116604355	175260.422167349	249434.573211188	142936.843335059	118659.176789233	214517.388273905	142146.388265502	179419.468866774	174387.500409275	nan	nan	nan	nan	378350.924805637	374704.826938165	228810.537090864	225241.646566822	290146.215331126	288221.158711195
succinate	9148.26976680186	nan	nan	nan	nan	11994.3887610564	9765.8799827023	4678.59450149131	7027.59599794678	9103.04984849128	7902.36533364592	4818.27814701789	9767.83350711067	8326.16174154031	13182.7828677451	12707.5855989632	9748.79648329738	6124.75248154237	9801.3515922824	10388.872172795	9794.58239669307	18745.4065581088	6945.37987365148	8364.11918911188	9410.47014788356	10091.8267311017	9841.97920113459	17972.2229060509	9715.98695763788	19169.3738024486	9796.14763287333	9386.42842107316	12228.8260201587	10339.7512545556	10827.8879680232	11302.1489670322	10378.255243991	9142.65375956469	11373.4663753935	16593.3737333133	10221.4582149274	8655.72512890404	10918.8447288062	6679.77345061965	12914.7040367911	10539.3149349273	11280.6175290497	14181.3303914113	15289.8866685712	6237.90364876906	8557.06571444824	9019.19866879566	10195.4218991579	13669.5097339123	9495.80002540958	7623.30624657828	7667.26363046921	12084.9574406731	36497.1880673256	9838.21761248714	9542.22815836987	14163.3493914138	8886.58637108591	11094.370326361	13588.3187798305	8760.61641566096	10032.0217307836	10575.4030498461	23797.4380954281	9419.89823628536	nan	nan	nan	nan	10639.4416151642	11534.460008226	7313.69072473119	5600.18525849769	437853.13576243	420100.666019638
threonine	10475.7102448264	nan	nan	nan	nan	7003.72806640519	7532.13437720654	4639.17994396241	6420.888391687	10421.6542774273	8604.07966583556	7979.78030250701	12243.6131083564	13550.3801952452	10745.1079031417	13250.2874610281	9862.27838524773	146608.629336493	9918.08514474282	8070.15741595524	10566.3172591452	15375.3702559213	8183.29537629225	183089.323933321	12814.1528703927	8864.16035328916	13931.0722942206	9483.69415047518	11362.9642673802	4782.26117406661	9267.73864684218	10147.9910555439	14163.4732261176	8471.02408984831	5726.23389779956	12684.9284714836	13986.4330370259	164959.614217488	15334.3134550612	13824.5770401604	10987.6234874516	9776.68589877672	9029.49813908364	6379.77065138818	223902.279875549	12510.9638557681	9833.14107518153	9711.66317780532	11477.9890561384	13161.5520073288	11080.4607854525	10684.3840389866	10697.9089732753	10609.31548707	11421.2210711219	6492.95902912674	268927.729899082	10272.2406026292	12893.9898054722	7416.36011579	13226.4188334659	10277.2281616183	9895.48665721561	8190.9869038862	10933.5423495439	10390.2994120415	5876.00165199656	11686.55133893	11116.3445487076	10547.8250203815	nan	nan	nan	nan	7456.38980641597	7520.6100907291	7101.52924718129	7450.64904389372	20864.099397224	20999.2997215965
taurine	68470.264445455	5386.007758	6154.34171	nan	nan	72901.5686192932	69185.1402265372	79068.9045335076	60056.5370970705	69382.2555334524	69254.8417019766	60016.8268046029	40023.5524281565	73302.5494048241	58619.9698071964	43905.253968228	64373.1515658293	56431.0039379489	65998.3580596204	63291.6731971435	73711.7413372551	77935.9025550258	59837.5095699011	56289.7349855567	65684.5807985341	60666.7806681878	76084.1557990326	66869.4512421931	65887.8567185065	54818.1683178584	71468.3304488856	71785.965177441	55978.8872469598	51869.580232693	122495.771813191	71806.4460283304	65737.8907620525	52047.7676992762	71286.8587069197	65743.2159421627	46190.9915312178	71877.3060110197	70732.9985488148	66547.7640847975	86390.5261629121	66733.099418202	76428.4983978406	52148.8727084025	82009.3974937275	79771.2541139616	85857.1008304224	73878.0350635343	70879.5004478905	86031.8909935709	68500.6770098653	54251.0338147008	60295.2718568905	67195.2758843045	52611.0511011807	75580.1811696132	67455.1517592855	62890.9917893876	72548.10278744	64169.4759902768	71700.8010022743	76469.9506910073	102371.611760012	75326.1701257538	75300.9109229084	73160.5542865792	nan	nan	6985.856182	7094.213003	70673.3351293624	72393.9992860489	62602.0479629824	60727.0953633501	121397.685861686	125828.188289974
ketoleucine	682357.303139228	nan	nan	nan	nan	974678.171311992	964868.82582757	501646.258229307	481299.286380007	696112.820597214	684929.244961534	501298.018989168	566571.737448234	707309.283889153	593594.447968024	608768.069833314	633092.762943796	628480.963737406	680095.181391167	692891.765058643	682255.507280141	740048.528060094	534521.375988414	611092.5751055	788547.451969209	505452.119548935	740060.089515867	614478.958319012	599878.611798949	586644.834331031	691992.306571318	668705.897913758	639811.558137824	645522.680500043	383770.085835361	609642.613452333	644270.961003915	582109.74075244	718567.738928995	585090.008868193	616998.441984632	678654.525363194	479791.619995777	631436.184398336	619916.395169581	589127.365649638	580521.304434908	530827.097873461	543917.608202948	744372.388301841	689741.455795685	687351.060682923	682564.572589519	642524.018647721	694140.569650144	542452.488893177	700287.861068026	580680.082159368	710196.300045907	438363.596668149	534389.412800086	983149.252857233	690449.605481846	557640.760865994	611361.694023476	686316.451668212	555034.912264209	773148.380372978	683869.305020019	676680.624795891	nan	nan	nan	nan	944660.225453555	961921.293146123	473688.388101076	478559.946876349	520048.729399445	523319.515834144
aspartate	509643.856108193	nan	nan	nan	nan	347407.980559845	369988.154948891	520836.16838796	470104.449704623	527185.364639893	536619.852498351	363639.438076149	281803.198306088	520048.190354532	290135.920855231	272305.801239764	341740.268738929	345875.638089866	356034.260469932	339689.290412473	517893.110647879	278235.046305095	340521.692793905	362247.539102619	454306.832342906	345556.279800745	429594.576487503	280161.172736991	336170.338448082	429622.592162275	517525.326045442	501121.230208789	307603.773927431	358571.159871806	324660.357928487	256716.673505697	290513.650824201	310786.062728656	280440.246193186	293601.596282803	353140.35170512	522646.871140736	345800.959881887	359972.146986281	301456.385342114	311579.573418216	310552.301450975	303720.802131606	285959.941513246	443205.390263425	322923.654880801	489272.281241748	503661.662817486	330927.312337092	369978.776684076	416857.246605443	433775.901353456	280447.74890095	244724.357456959	308926.863213376	282823.563445349	330135.232791143	517328.180657733	409972.481125052	289938.073054947	327345.505859065	458970.945584802	301760.301685387	525150.581989987	519014.319142194	nan	nan	nan	nan	347600.19944008	370607.611545007	426585.083048276	431468.881148633	329187.484177886	349049.424309975
malate	10265.5931115231	nan	nan	nan	nan	27237.5676329777	25466.7564723153	7967.19032947363	7070.3260459164	8861.13013699774	11180.2732719368	5655.71988205108	7626.9079138125	10484.6993790669	9284.21826597769	6902.84565024333	8552.93871278571	5624.3690960461	10025.2197322598	12414.7161517911	10203.3901399067	15618.8967506774	6233.28376193049	9557.44871954946	11862.3229048845	7261.19195338048	15129.6248002369	9633.11899480468	8763.29739752272	8340.09549813311	11032.2708083829	9855.08295348668	9937.6632510341	13642.5651631135	3973.47439882581	9152.77175033158	8377.59086724322	7312.17936041952	9179.29746176906	8097.10860475892	6327.3180268915	10042.6170237275	7085.31160928351	10054.1147228518	10869.9726588563	7691.04979207536	7744.08369765952	8176.4476106981	7764.71520958232	11225.4998774669	12654.5736644168	10291.4113773376	10122.7094969521	11906.5648183645	10575.2895806305	8906.85927242414	11163.5185629554	8377.82408947037	8901.79558876985	8663.27902024466	4968.7801948721	13699.0997767061	9772.39205534255	8217.59056266095	10510.7710283753	8573.89707500745	5727.42581268159	8541.40422228485	11152.7093185535	10500.4471507804	nan	nan	nan	nan	28907.3363950774	26178.6374867219	6709.28657723512	6725.56745251207	59650.2285415836	63618.4235658868
phenylacetate	39272.380647113	nan	nan	nan	nan	46272.5182253527	43285.1616017612	34606.4069824469	32976.3338239039	36951.0095949518	41085.4454837592	29236.4195313083	5822.38130944919	16127.4187257535	31236.7634754866	42742.4435786064	50145.7924825543	65508.9697985877	167050.798168547	41254.8253897617	40908.8586359592	13916.026542029	40069.599419198	17171.7172921045	18555.9672964689	46633.958186093	17209.8694912946	20125.0587881234	30505.2469184445	18041.2730945716	42188.1233372768	40845.862432728	30604.9877301684	16925.2935047578	27984.9430706424	120836.724740933	112841.681295321	27604.8852855903	17833.9529895905	53572.7409973824	59778.3647230662	39241.6587192386	53551.8878824035	29239.7474544167	98074.2263395811	49931.13769666	51382.1240064321	49379.1530466706	27568.0625891641	31891.4452250358	14264.8403534319	39285.1684925228	40180.585435552	45115.2771597159	14897.0672980123	24400.5339347204	15173.6147998651	59078.9541013875	16813.5416831401	18758.2304898364	38193.2505998564	23180.5458170413	36279.1163402847	180277.167045275	26547.5423521289	13225.558026947	25825.0912529931	13988.0229173737	44626.901865843	39279.3299104145	nan	nan	nan	nan	48057.6023365915	50063.3454002562	34941.5917531872	34614.26617561	33019.3024504694	34655.3238442284
glutamine	174660.173057361	nan	nan	nan	nan	123500.092573255	119957.461626709	139325.70138346	112751.376134565	165418.946720897	171946.538304719	135524.024912027	202613.07022633	160577.265170743	186139.481368221	179118.640999056	156866.110794911	145976.353849468	160338.159275071	151158.488786958	176852.546804075	179452.508110661	143880.745665815	183995.123473138	157652.027341282	176416.221851521	164755.747946676	167530.800682729	200322.281244608	135036.671815629	168828.691179191	170567.848037006	159017.036710749	119420.318820315	146374.557055589	220525.244256785	199083.387224823	136235.654759268	169175.338364892	214892.111737562	176902.262154988	173904.636842522	163533.148899519	156792.638392188	154541.719754209	186847.115411441	197381.686061655	192402.968725161	190872.065311237	151434.514342356	156649.560369875	173317.216958075	172865.668564141	161133.819317361	139173.544261089	109021.256166157	172580.753169296	178249.030214973	165830.247016201	125893.113494421	160411.425970047	177967.871935651	169507.365056975	168667.642721267	163600.071330175	159370.310266568	208446.86457694	162484.818137325	168440.908576807	165587.45625133	nan	nan	nan	nan	115262.495410097	119467.276126032	112505.064681186	113689.040621297	134961.287011222	137511.24763908
N-methylaspartate	4385.74188120691	nan	nan	nan	nan	4013.60325107769	4303.86713386497	3975.32189354458	3379.11144078063	5059.83659100308	3603.04444375173	2974.95871830708	4342.19217082372	5423.01799261876	4663.38877302442	5572.58066901433	3049.3442880863	4674.27280261211	4174.88054041906	2921.31422414726	3518.80993348721	3914.93581503342	4186.86174364815	4102.04105949907	4775.41806656668	4958.86983294487	4618.56878352062	3438.44515549326	3462.95300001962	10418.8674931302	4232.97323944798	4505.0136844308	5667.99015734071	3886.5207795782	6586.93609193495	3775.38384305208	3818.2362898311	4552.49345623733	5828.5249038698	4149.78154200047	4319.11464931841	5051.53594285271	4337.28710298104	3713.13945163126	5478.76226611238	5653.34246690172	3796.80010330856	4221.41700536715	4197.39597271053	3264.26831843449	4086.10613645503	3814.39883710575	5211.13700571784	4848.71276447281	3696.27452110511	4108.83746266932	4400.94438409387	4646.78006813149	13127.3234294627	4972.44749176699	3800.48187629409	4660.36120787585	5210.68962448731	3452.77587770018	4777.8039562595	4175.65268625243	6573.02060142901	5038.78365984902	11578.5320914678	4655.53247909151	nan	nan	nan	nan	4216.92302040204	4280.18846925722	3789.70396019983	4294.67751394429	6918.14988009579	6101.54977340127
glutamate	19083.1180389306	nan	nan	nan	nan	25504.8096948399	21725.5992850383	18017.6580983575	21320.4709936595	23861.6189380087	16288.82749275	11566.9812779369	29051.6664890673	16377.537968561	28443.2638620788	19611.0889289241	23233.6956337877	9731.52623148508	18020.4271843629	18339.9149528572	18874.0669438262	15043.1042085453	12709.188499854	20386.7612907022	17638.5788631135	29817.2821339883	19033.8371512395	17003.354972456	26344.6900342098	12991.6533640674	20641.7601723518	20954.5089381939	18708.6484253424	11508.3255717045	9061.99240757873	31797.8052833919	21233.5431001122	18082.9717000134	16593.3878166862	17808.5991463906	19999.6032277047	21804.1421013461	21569.964725838	15696.3488436923	23218.0174310994	28819.8879740181	28081.4608456779	24028.0157772192	30341.2562587149	17133.8318735765	21138.4645463491	20300.6307154894	17395.6536896385	24031.1081120429	18915.2769485202	15933.0777950697	17153.4776733431	21548.0385961187	18419.8816487538	17562.3159662539	13692.3139427469	21007.73547684	20492.4436367664	19081.3452974899	16253.2982795098	18681.7775940474	11317.0095875062	17931.826467601	17062.9875820277	18832.990544645	nan	nan	nan	nan	21715.8323037831	19908.026186237	21880.6181276722	19064.1932372102	27831.6634518375	29561.146209998
methyl-3-hydroxybenzoate	6502.4609445517	nan	nan	nan	nan	7103.73764106055	7266.5367379501	7635.31406332308	9152.50120696788	5755.17143269625	6029.40633704478	5728.76211507109	8756.94687605835	7793.77264542697	10177.2380137344	5401.09892269006	10785.0103243694	6049.27334098608	11224.7999429157	10129.7758809176	5436.10226732903	15220.7052549479	6587.41991969068	12954.3821043674	19208.4894001931	9600.20476792571	11986.473924614	6196.01151792995	11575.5130085003	4090.37781747755	6049.23306672093	5050.12167750527	10189.0988448221	4186.05163054985	4813.85484961414	9273.23097979666	27684.1590299305	4782.18871552674	9784.20562836437	11711.1544538062	6750.49720916472	6907.2344136538	10142.7810246398	11615.5216528985	12106.7884083209	9835.56901213498	6199.56263448723	16905.059405181	24478.5968588041	13019.5956350458	19260.8140497963	6262.37652415237	6992.79636861565	33884.2697276085	17557.8311603518	8044.58291671958	11811.1850230858	5134.39406683017	5371.71404787456	4604.75460097604	7517.58244834294	6133.75113926866	5917.60934201074	9150.84000660488	14841.0863619663	10310.4788659642	5031.19940707682	4394.03086927316	5457.95068378275	5594.43745757132	nan	nan	nan	nan	16938.4474523841	19668.1989139609	20382.7722394617	20697.5792505692	12294.1415667535	14184.5442621961
histidine	30539.7905172032	nan	nan	nan	nan	16533.9956252469	18789.0648169755	29710.2658255222	33281.0450035997	28685.9585747441	30971.9961109039	29860.0479333646	36291.0146151395	32323.751424564	29370.0499654301	33308.3251546727	30562.9018768149	39072.0992465425	35705.2847969499	38563.1192205043	29981.6920387055	35714.9923283792	37934.7457070219	35305.8704244404	27626.0340701075	34271.4892468526	29192.9486600174	31090.7648314865	45176.8767811258	21705.7474887732	28991.017486499	33521.4571629554	40821.1630186926	27463.7582502886	60333.259855681	50531.8741874221	39667.2392032259	36111.814499554	29159.3266015453	32301.9153705051	37260.2923315402	30653.0189872132	37988.8049299203	23902.8154418403	31691.4212355457	34609.6457031336	38106.0132895282	33758.1563712973	42367.7005506154	33232.8902676926	32737.1264885609	30444.9864041212	29676.2741988723	33610.7967857184	29186.2576956355	17043.3816601515	30684.2002750132	39278.1164030254	37312.4638684477	31195.3316982286	52000.6283905373	25570.9860059431	28956.447984593	21090.0544628576	33485.1840022882	33505.8147633443	45081.4908312431	33147.6271258155	29876.336396304	32649.7367223223	nan	nan	nan	nan	16608.7764548033	15158.0907603611	34026.7154032305	30572.1218079695	14870.0905694981	16322.386029618
FA(8:0-OH)	11071.6171163419	nan	nan	nan	nan	16729.6221901116	15464.8958548292	6708.21762903033	6851.70474045152	11348.9830034474	12859.5511554737	8626.07267420836	9576.35278819755	9203.45829234403	11218.7638381385	11079.3599883934	7918.20195771672	9857.51390144189	7687.12484179178	11951.338565288	10686.2016652644	10939.5007808698	10696.0494827751	9993.36950525325	9310.10070094612	11354.6803054464	11099.8150137226	8660.58467317587	13734.1791408179	8202.95473568805	12284.5822944619	11161.7034021066	7511.31244405595	9408.75286839652	7956.68607876561	11971.2915697692	13888.6011016991	7263.07631467703	8286.40647289834	12200.8816238149	10945.9782162967	11272.4857949947	8665.97899671486	8709.13630594354	8695.22556261579	10767.837458396	8811.7783433086	12986.8847526328	11382.146501583	11036.8033724208	10087.9864827686	11081.3381123884	11787.0887648964	9576.52569998934	10894.5444588854	8764.37082663491	8102.57224864253	8357.48857794682	9120.37108473452	6270.11246865556	9995.09022334169	12260.1512793291	10646.5726994463	9904.11092794712	9073.07875202576	7980.45371900902	8091.29600184723	9012.69901743802	10256.6147045503	10534.5892550858	nan	nan	nan	nan	15430.8912816974	17742.8486561767	7328.17732946593	7539.13962721751	19904.5213691886	19677.2297767729
S-allylcysteine	93428.8500050214	nan	nan	nan	nan	174112.060660618	168709.174175489	153673.679105594	147644.190694691	91860.1512511968	84856.6851771392	38679.9953193032	134087.94045089	88948.2877495748	134192.987425325	147144.054052982	107155.248569708	49410.4060212014	134495.017509031	123287.055903905	94449.1342468685	121122.609916771	72487.4805799621	100855.51426793	149416.982372458	161714.299315082	162909.724082329	105054.01686224	145646.761843577	71209.9859616675	86963.1765509048	90142.91308924	112045.29155308	74883.3266518869	38154.4954734164	96364.0178971393	94826.6743370239	90593.4025387057	112564.747601505	152727.502268856	129664.904265997	87662.4597801418	124994.537482121	63166.8545153498	119421.131471161	129534.402176961	71564.8343243167	113013.140927814	83265.3329573877	144977.110590789	167325.299055878	91136.1417487108	82580.7260160157	114584.165152683	152509.67762377	1510288.54610175	124638.924487147	118591.064914896	79130.816877262	107831.472820271	136830.224553165	78633.8498555498	87491.4985873514	84982.7621707842	124083.660917339	104195.758567154	87807.9279526238	83934.5980194964	87913.6621656963	88102.1948319178	nan	nan	nan	nan	144088.279571497	147394.635078226	132781.86268855	3036134.38387904	73787.8627127531	77494.9410483377
phenylalanine	1676368.47825212	nan	nan	nan	nan	1563789.37433247	1600287.68552332	1714174.2824976	1713693.67839176	1610899.88321877	1588718.27315226	1410719.35751592	1718564.73899479	1570984.47444539	1660660.68777625	1654842.71009732	1707769.56034509	1749743.78540303	1652093.15112005	1657322.82243773	1609378.17714918	1696585.63803842	1600365.24326116	1501461.34701782	1549246.04470624	1588660.33347141	1558690.43240752	1595034.0707582	1728576.10013938	1193229.36902612	1590212.79769882	1619119.14136488	1772479.41338015	1510383.45039457	1013384.18704685	1818393.32737624	1913772.74821465	1479580.41855025	1543744.32531023	1923960.43687842	1663888.88750354	1576224.2410772	1574683.93836112	1393436.79155056	1562334.59251452	1600489.60753472	1759940.90332576	1618869.38780634	1770618.73323386	1507334.19555736	1581922.46482157	1606813.80029034	1619901.4611922	1557253.07313405	1581488.64116988	21362450.7192094	1575304.40293044	1693930.59635304	1569714.71087302	1354307.08399681	1847303.2554576	1490465.16259561	1610196.19503424	1552506.32945646	1544546.76365464	1659345.32141008	1435235.99477951	1579191.00917083	1611020.84197634	1638815.41843926	nan	nan	nan	nan	1500121.91834122	1538794.25401041	1607451.30980727	37526378.7325751	1638497.34573328	1689834.72777608
urate	860450.870082613	nan	nan	nan	nan	8689466.33067759	8874803.19171359	913558.895537917	981356.848750725	889262.867377681	873324.424802118	786772.480354593	858057.840218292	1671133.50703267	816013.719502123	759631.749913101	811410.754803761	1270178.92148025	1004853.30014487	989082.937551977	869688.8997502	1193022.20027954	682389.995048284	768150.439640418	949685.448023537	1097470.52800921	802366.210807985	694804.377690125	884270.598888059	718734.331570932	865077.425831291	875323.433508932	890524.21484895	1050509.78100749	366495.17382742	910092.777627731	1115744.72259202	677157.954945767	833897.821219266	821717.010350195	791354.07580275	871313.918817827	586832.817452783	714334.777692285	906046.168198429	842497.684368519	764170.932371314	771405.879536702	824900.788560348	902445.894262343	1076900.59516678	877363.34760349	860832.706599196	875100.025497737	911915.522864767	14593339.3685025	1059100.43933326	645427.240024968	979786.741766139	601602.432982807	726179.67559421	1011757.32539706	875184.037025857	684830.234565233	972582.406945371	935172.338717462	540115.423406182	1145333.85037778	882543.952415268	907180.443700893	nan	nan	nan	nan	8378858.48060742	8580706.57936505	929479.410788289	21468902.8316988	9895351.95524604	10108579.4110141
FA(10:0)	17312.8139661125	10551.9497	10618.02258	11938.75978	10509.00633	32882.7545662903	36776.4995784024	31290.6024369432	28796.2802915309	21434.6199864734	21121.6826943817	24254.7508239087	35507.7286495364	14222.7399873064	34148.5523187636	24378.7195313688	23519.35698781	21610.5239528524	10102.4821807324	26271.4533775843	15740.4817226088	15365.37426017	22834.8942999197	14438.7270903049	12577.4364651904	27063.7582819008	11574.3761040365	16417.8683748813	30061.4641919408	11999.4337180256	21155.0234612078	20423.1249397793	14465.197879022	14547.7572554867	19552.6955120443	31444.015623789	28125.585106952	10642.2715953652	13674.9380624313	35910.8892683501	28988.8712040108	20525.1767553161	22840.09855943	20613.0058281456	13963.1309041664	24143.8830733729	23417.876733647	29150.4570602477	25358.6442086659	12877.1882665431	15144.484377999	19632.4301446908	20746.1662548884	12574.2515171852	14101.0099187666	237787.425072822	11452.8514244908	25076.5420521498	13143.8381424186	11946.7500139701	23509.6693876144	12260.7981835056	20740.7744489912	19534.1247077401	10751.1528096888	13654.8175113877	20779.9015708501	14023.4139136262	18417.9998620453	14340.8547765777	10031.99987	9232.766158	10832.69639	10028.80448	34585.8952880716	34648.4121710975	28349.0665563084	613393.838014539	10261.6552667198	17274.2894420114
cis-aconitate	10351.7571439014	nan	nan	nan	nan	23361.3159634853	22699.4077442888	6636.36717980946	7004.0291269294	8748.04313148106	7539.53168802309	12097.6340011037	11897.1327418584	22903.7875987169	9408.86781618012	13617.3624350346	14674.8195474865	14917.9923020338	14909.9060556566	10313.1626742918	7851.760714186	21755.7223791574	13472.5059206882	15981.3667701585	12808.1439743072	16373.968740806	11319.3771543384	15271.605216019	14140.9647000766	35555.7233276639	10664.819431946	12826.6288385996	15406.2282642442	13855.1278344764	21962.8957420009	16681.8044797504	15767.6161313464	12512.7664201194	22031.7883739777	16674.1551951554	14075.7914522686	12724.426979113	14468.2116376945	18010.3732011392	9933.34583818391	15986.4478321113	15256.9699878928	8985.04299769631	17092.2487352188	15501.6958050721	18728.605496352	15002.7509737203	8986.79393612283	17160.650712252	17311.0230743996	20063.6990228207	17588.5391417242	15329.0808745953	50160.6226480803	9563.04500998151	12509.3898082945	26832.5371120975	10475.2216218899	18240.094525146	10555.0124094139	18602.9160436008	20145.3206274028	17289.2578488511	36920.7874769079	13299.8038057199	nan	nan	nan	nan	15479.1420918154	17975.5838503072	11102.2573790184	6569.53606648623	11001.5109065964	9979.64701042057
FA(8:0-COOH)	36519.1127627301	nan	nan	12282.4572	13088.52269	86072.5662494711	89027.6518746571	37762.7032312674	45023.6876990901	32891.9648864295	32426.851282409	31560.9190767753	56352.7374973693	21717.4065520646	52627.4973101654	59512.1297567611	31717.3635280736	37687.6288385909	18163.1935111391	54221.710458843	34186.4898922013	31569.6253556083	37893.1288211819	28980.509883541	30395.4495080497	44472.6877084505	25314.2789168915	23354.5036604762	51326.3305223881	23873.6185879098	35651.7083921016	35980.9163025923	15027.4718747714	19291.5455706025	29292.2637304203	203151.171970331	62117.3485120829	48137.6903333567	25180.8271196352	67718.5699907805	41440.1045182313	34173.3133760455	85615.2072554051	34382.8437961899	27262.7790511946	41599.6763784311	51929.8877127907	55308.3188790328	52580.1186749317	28455.2097866808	24443.6470359862	33020.1363278967	34529.9518064816	23394.0794356876	19726.1660341984	18248.4717189853	23158.137295935	53854.5757479684	18058.4788249477	26904.5690254958	62780.110797476	18977.1434919092	31400.0383608418	38818.419564106	27297.623043627	18958.6529908209	17885.5436105887	40035.166289559	33491.9825613318	36083.9614812882	9749.300917	9940.54224	nan	nan	78195.9871403989	68822.3280857385	34105.6279546151	38146.3013938035	25924.1014519767	36247.0062249811
tyrosine	1552946.18634673	nan	nan	nan	nan	1790422.65154951	1766007.62669644	1393331.36958505	1377164.48546676	1535914.91764025	1572052.62087252	1542124.24276109	1544292.56690533	1673201.33852588	1386826.63174456	1502969.91348518	1669128.49786285	2135241.0704602	1666782.19238363	1423660.39759376	1592456.40074763	1867785.10685746	1622545.30271782	1360957.50074356	1886534.36836976	1557778.25896253	1690168.39461024	1676222.36780293	1404388.39667011	1150936.47275702	1565021.98955921	1571256.01731318	1974600.46024298	1738895.92926911	1043520.80509746	1669804.84784082	1907158.53059464	1753612.83740276	1634242.14185739	1573333.87753311	1279456.24096643	1509359.41378758	1439484.66733022	1434881.31142542	1896290.11005472	1516875.20893373	1504820.91685813	1453206.71537825	1497500.37290841	1437972.70226373	1697945.77443261	1540878.05466997	1544131.72348883	1932647.92903576	1547738.92157937	22720028.0240352	1397419.05823634	1301925.41635469	1740218.17441592	1326042.4048324	1942243.34239728	1381323.74409463	1561417.11815268	1390263.53678068	1590752.63124326	1653251.56812232	1444489.07447557	1192591.16633389	1582874.88153332	1597464.09743582	nan	nan	nan	nan	1684898.26834097	1746809.11908629	1299514.10951787	30722555.3410472	1165454.20991046	1198260.08616843
hydroxyphenyllactic acid	12505.3564835113	nan	nan	nan	nan	12498.867210023	14553.9841442788	13530.0105154542	13598.6126017821	14068.1326096666	14930.5151216745	7560.17433071526	12983.5970324692	9032.22311285496	14817.9482362653	23632.8053949177	15575.3183854915	19168.5461995698	8471.56535907147	22583.4586271748	12425.2783402511	7794.03218350131	10470.0530113158	14898.1472040357	13516.8472899587	12222.4162390235	9052.59798400941	12017.6931497775	12153.9806368544	8688.32157328922	12420.150654526	13889.1638423355	19493.5895286637	7589.06784715244	13944.1934726408	11792.2866073855	8831.55929558504	17709.2933025081	9086.53662380224	15969.7769927912	26730.3893121547	13080.6178444334	17958.7808168102	6026.89873270922	19145.8948613487	9406.60329908309	22671.4710981537	18437.8911337455	14548.2153201683	9374.97500132532	5041.39936718429	13837.9206722011	11661.4644433654	11090.8656433549	9237.99095894548	5067.88990499668	10965.5185909842	27721.5482309744	12376.0932985447	17052.1454167578	27917.0105538763	7094.79292049252	13363.8413320452	5391.99886662744	9218.52476101754	12815.0551138062	8350.97262327541	12164.1895734072	12918.7289974679	12553.0390181271	nan	nan	nan	nan	12711.8598228084	11199.8463867583	16604.0698477911	17603.9240710969	8325.41229850633	7540.62913514181
FA(9:0-COOH)	111250.65947157	31115.66703	27928.19589	33786.45061	31360.52621	79918.267631872	73157.9316578164	79497.7682856604	102489.443118732	105399.459868716	94903.5202295603	45937.4689782917	62326.534779214	107477.699847986	63424.4506634643	81074.0063959917	56185.1388024409	48779.3259161804	98614.6050171874	96750.9406352345	108596.423222637	78263.7044425033	34330.0294541421	99342.7081195694	162864.541144284	68447.2012038782	125346.915461388	65998.6235080292	78270.9706291055	122117.156600038	109609.804592173	112364.938974631	92718.8427494058	66735.3739263254	36779.5073220543	62011.8766835562	68271.468990224	78944.3807274926	99091.5950107935	51158.0172150136	56249.4172800027	104533.949593244	63603.593815253	89446.2460163012	150063.860899333	72804.7395838814	61092.8921265798	75759.8863306342	62221.0472693084	173725.010087635	142434.888147334	107420.32675309	100588.213530551	117322.29149924	101605.196953597	79258.8797315283	92635.0743638713	51900.6153940993	76048.845114341	64822.0969193343	67516.441136798	74162.7429119265	110780.898154858	56589.021810416	102811.813648828	63844.5680916169	32486.6863327486	103352.461682507	109020.105208742	107973.012912172	24341.75858	23810.39519	19082.89317	19948.56876	76945.1104991897	76359.5892557088	98418.7821406728	97018.931325642	106945.546002215	113064.612305413
FA(10:0-OH)	12224.9270000047	nan	nan	nan	nan	11282.2720943248	7622.94542548839	9799.07886281045	10260.9520525067	12687.4204303725	10395.5996945562	6194.78818741131	9308.12441116036	15136.9707256125	11533.2927939722	12879.2562198766	7308.21204021231	11395.2614020934	13123.2851472274	10073.2889127627	12864.0482359533	10920.5673422422	8294.40009977351	9382.80738636918	14320.6435482244	9165.47487158399	12178.058914791	11306.3540545108	10141.3567744304	13884.6525284209	13039.8989674979	14007.3759650985	15520.096894787	12547.2301351395	6785.39856434386	7353.44536866619	10472.6268789395	14791.3541342057	13436.7875721528	13401.7468161232	11739.7405893424	13184.9491423417	10073.7306377328	10510.7235193468	13087.0213210825	10889.1318115371	9125.77659894356	11705.9628928726	11829.1881328688	16441.0765789455	17121.0531039909	12762.7679286057	13926.762213765	13010.7946298477	12653.3312775166	8842.58763514414	18687.7463318369	8611.7979704529	17435.7228933364	11613.5134990331	14881.8348805541	17338.3993480615	12725.1242827937	10984.0945479233	13141.8847595465	15947.2369063227	13420.4271691468	14353.0519237182	14279.851092385	10419.9859084289	nan	nan	nan	nan	11444.8511521401	11162.3774515985	10448.0776719104	10059.3483290638	40321.53580552	43969.5169798815
hydroxyindole acetate	35924.2152617063	nan	nan	nan	nan	35557.7272582344	37522.1724554015	24109.5565197505	27285.061297947	37776.1414208864	35701.6854502228	3137.2668015734	42579.2652245679	104624.921598181	44265.8401516859	36671.9207204233	36516.921767742	169138.006619105	23693.1831308685	27737.2691334707	37245.8766584561	68719.0932633148	11373.9875398404	1243697.14602462	71722.3356296096	42862.4728595662	47706.753484462	29722.9823443127	30716.4424256769	51508.1376660026	37445.1798610704	41250.0149407053	28997.2722976217	5380.61798308919	3835.08774551778	42502.244153054	10446.9624867322	192337.059875654	73941.4895079604	47321.6615216594	69882.8325501915	37649.8408815061	36530.4864286982	53707.8285621592	353757.700841355	46962.7140402471	61088.5086773358	42464.2169619713	83434.1587237809	55551.596862009	50024.7799040306	39867.4757939119	40312.8695560623	52804.813761732	24760.5185424862	17808.4242991175	698560.987014142	16555.3872195672	23291.4412415995	25283.8569843696	7467.22077539515	65277.5610962223	38637.4302238279	52510.7650271599	53581.0555851583	66504.3336943251	9801.76353614791	36446.860609455	41801.3316533108	40218.7052430512	nan	nan	nan	nan	40563.7530401894	43227.7988221965	33315.7589512597	33285.2782085886	48660.9252478198	46036.5780838739
citrate	1469288.39623158	nan	nan	nan	nan	1635938.78412206	1603833.23917128	809649.317195258	759138.165044257	1348096.26817057	1365934.82467068	640673.028512661	1152865.01659	1537351.81619656	1271205.25057036	1148533.3494317	1171036.21060401	802429.510960864	1279096.76938309	1182200.44106366	1402792.49534722	1783897.08873758	806172.91907569	1501793.71125882	1666247.46513426	1173009.12441519	1614798.76765405	1649774.8826788	1091629.52895395	1571474.72749242	1425818.21113303	1390216.74522463	1443070.75334931	1376099.46315514	334886.674554272	1190680.02116413	1050737.47464188	1204608.52202376	1621661.39779186	1404883.31500768	1209632.55224213	1405889.55287298	1137404.74760669	1239854.91801971	1444951.47426366	1304048.67729343	1141612.43557631	1135188.39500618	1260469.19876047	1480253.09939881	1597403.98552458	1412363.35716992	1416347.26479991	1564912.10782373	1555935.02751643	1701196.7305409	1505046.70314094	1167213.67245351	1246013.50418963	1080321.30197375	869563.394732973	2088730.63420595	1425978.34538643	1648953.96128889	1444180.54320747	1379756.80182516	885942.924565467	1370780.98581645	1417964.18706209	1406163.78802693	nan	nan	nan	nan	1651189.63373619	1690288.93943785	780203.22297916	778959.290429753	1462464.83269777	1488961.40226021
FA(12:1)	38476.7462143912	nan	nan	nan	nan	19441.835558501	19917.0445274273	10383.2849505665	9879.50595148411	43495.8674897971	39795.3636031152	19195.8061321793	22768.4669798	35433.642174342	24569.9505689802	31042.3125752798	21266.7470767156	19430.965315285	44944.5885865345	32457.7452313165	40634.428113143	60409.0422401594	18460.1024713036	44709.2699937473	38729.1166116548	22266.530710776	51608.6926638734	61208.182578216	37922.8524373119	44884.6912476495	43337.8692497212	42745.096611407	55180.570524721	53266.1413677999	17837.074909148	26185.4810957472	21576.1863996436	38740.9696697195	58794.9242009217	30768.8709339716	27781.3958558658	40201.25211136	16602.9948599129	17736.5977725532	50284.7148370589	35608.6562846313	24965.9367482605	31147.3918851179	24725.7970362986	59114.774140192	49247.4415086787	41938.7160592677	40422.9282839498	32930.3033245802	48679.2389769487	26615.9857835436	39692.4205737339	24131.5479843097	51623.2421156018	44371.0275905247	22930.25768634	34986.4703635679	35908.7555841734	30354.7675603531	50130.5259589319	38488.1216884939	24770.1048302473	38368.7510341238	38828.6333573862	40395.9001158808	nan	nan	nan	nan	18985.1924049014	15755.4673019162	9924.29287174236	9442.38601096031	36386.282270386	36509.4467390462
FA(12:0)	246078.798824398	30183.54012	23489.89047	26200.47403	22166.77611	241393.733014263	253671.907023234	151321.877621383	156109.500309603	241296.08479595	232646.660410367	213989.832001976	325899.344330067	186708.424027896	304440.868573069	583325.508571304	236460.397415649	4217947.07417116	332860.605233922	435154.448012586	232324.043592912	539518.828456889	190750.639236864	5445135.13163247	211017.099436681	242634.291015676	282383.396367806	560326.981375232	431169.429223422	267140.889093742	243864.813102683	257121.877273875	512676.968130325	590294.013134154	172344.151936128	304761.02679139	207077.402056918	4787861.05354719	356886.99579939	390905.386019873	333343.85156917	5142.98600892034	186637.828650228	187172.938553892	6473172.83161655	522897.919635679	304776.427170724	344146.042358161	267372.85288742	279179.260076757	305225.135881109	258284.62617029	271237.440000107	440697.83694333	257604.731907067	237488.573229877	7212846.75067746	365622.287663143	292759.978472797	374562.576959438	232215.521510589	176127.282550013	231278.982937403	251358.379495595	551237.527502156	195019.923422896	190572.436950207	242584.931672476	255547.367034188	243565.817090279	19402.99534	19842.06581	16251.38122	17725.27064	281743.750472975	291660.780345714	196088.014728277	186627.15824884	258507.146171449	235885.253343803
FA(10:0-COOH)	53245.764103372	4677.089972	5309.848188	11135.5545	12298.12696	108466.16376154	112172.727344613	43713.7449781693	53733.691434585	53903.8552836736	47689.8290152889	30811.2476183353	63802.9528557005	56890.457164797	62069.2920253933	80344.0609032457	52770.3283201939	37998.5314678924	33717.1899212222	65400.0181390929	50906.6385907737	98694.8899661704	37568.1132587275	64371.993611479	101477.400330672	56097.6273539257	55492.7724674488	49302.9441797156	70882.3260317363	43608.4202262589	53681.7191407402	58860.4589463842	39811.2100170338	52816.4283122164	28214.560609638	243252.763498174	60708.9924745989	95135.2732265256	66838.5999388263	82765.2583719302	50085.372284403	55031.1266558437	115139.622344248	49202.5372647231	53688.7109669354	65161.9490089906	69264.7619595893	67446.7539513436	81575.2761080105	66767.8520469786	80286.399025722	56474.561173046	53811.9860145859	53427.9982204859	35826.0558964304	40440.0458147821	47566.1270429866	82194.5940654426	35730.8236762555	55003.6166383535	73861.0819527536	43929.323156537	52636.3946398992	42397.3990640759	53501.1938921682	38023.6250222366	25484.286233885	103026.563394496	56070.9561101535	57352.5047134502	11264.35644	10151.04002	nan	nan	113464.62151993	99484.8080263493	45768.0245577983	45879.5728319987	114426.179389818	147226.741580749
tryptophan	8002298.65173636	nan	nan	2202.670707	1768.212347	8654987.95582604	8652672.35837624	8617919.09433788	8100037.57908981	8269382.41741114	8378954.6673055	7336300.13715237	8205667.99890146	10201478.0828198	7753202.90894339	8183062.05900442	8160314.9113502	7468604.24842118	9515794.16905569	6350313.58583399	8151637.65852042	8428323.50387678	7239367.21634883	7811311.81485065	11340845.6491747	7592987.53399094	10103618.0914504	7531735.34253792	6426851.48949854	6746469.35798012	8201918.31007387	7982198.40789324	9849692.8303473	6932715.21379417	4401767.39229979	8116352.7991891	8636881.10038077	10408455.1763654	10367486.4378926	7622020.99254298	7007818.37561631	8105379.2206147	7742543.54506939	7980488.27093317	10659263.8786779	8463383.04353528	6998498.62993594	7531512.03424351	7030347.49369445	11321098.4473466	11246484.5066714	8412543.41372112	8339903.25242659	8406296.80990307	11035167.0158863	7087413.81213337	10289510.4134331	7831496.62060963	10898297.6375636	6336286.60197313	9547612.17423295	9808689.07382103	8320208.04010415	7311801.41987215	8302277.91088512	9583174.34806008	6913567.52207558	10165301.2834566	8613720.20171947	8219617.14315566	2234.419114	2296.322186	nan	nan	8945597.99748927	9082280.16290552	8954924.25635062	8413235.72416193	6073149.67754426	5568056.68153285
indole lactate	55981.3056910853	nan	nan	nan	nan	60489.7141619402	59111.4372744599	35288.8358778242	35772.7672915138	53714.7719515463	53356.7575253932	35383.2564401961	53687.9319544992	55801.111096788	53607.6079986411	44101.7631193042	42328.4019184116	50305.325426685	49577.199433704	46884.1670579283	55532.130216665	38042.4969004364	41107.067811578	45906.3839379957	62461.7195841462	55961.1560965275	63545.0474545247	39791.757239519	38821.7753389696	33712.5484745087	54647.2651163244	54220.6276743532	55386.6798805248	42731.9571036249	26551.4805816091	37920.8979145562	47311.3747324356	51442.2555408706	73724.5309879807	53186.3675758896	55354.8997425344	52036.4431767887	49250.8686350095	37153.5689033696	61545.0585254315	41729.0728305177	45902.6043071743	56439.6567022292	48009.7522369894	57024.7979550064	52323.4788018099	52153.901547106	54371.7250050204	44845.2107993329	67740.0868162718	39818.0813948461	54643.4754960175	44251.2792616333	57354.2323060551	49945.5662708558	72933.3096724947	49829.2396554738	52413.2505009157	42445.2436039071	46011.3333795199	66821.7248149358	60446.627067599	62756.3695106347	56787.3709783398	55250.6474429051	nan	nan	nan	nan	56877.778555691	57022.5123176475	35301.4134378424	34093.1058643318	90788.8212665296	92507.6201977242
FA(11:0-COOH)	32229.1014855301	11602.62748	10992.02213	16180.49784	15095.43587	27485.1982224342	26096.3219913568	20314.6880150962	21552.623267801	29903.2192781037	28885.0346575824	15153.39871957	22090.6833040024	34737.568564849	23405.5001195126	19772.4801723272	19748.4752358055	15588.3144382124	23534.7141197015	23089.6718195016	28767.1432321579	29743.6773800677	13656.3428318875	31621.3511917445	38974.9742741677	14759.1491132868	43302.8720498971	20158.8419816245	24326.6547895664	20706.0329865066	29091.050307579	27310.308347353	25033.9820783309	25184.1494521026	10451.4410431462	20472.2904023886	17763.8367902777	20269.0403226602	30919.2855894721	20835.5041656132	14517.1545395641	30027.3556346278	20425.4066346477	15568.4773336754	20498.2981579576	22586.9740733663	18731.0059816594	19818.0557994802	23799.0611994392	45443.5404047354	41992.5782429762	29366.8143948546	30716.9610409198	27195.2376352146	34063.2317014214	22354.9878877068	30303.3365503008	17102.1919831693	21213.5337670626	20011.3566925018	20199.2613027431	25307.7308905572	29213.1590035481	19814.2376649324	25677.2705770007	23228.9764452455	12437.5591080317	23151.5538909911	34321.9421675393	31614.8932077119	14594.4805	13634.41623	8498.014818	8229.225988	29901.1236686103	30196.7102040309	25550.8215399263	21805.4039027199	56231.8414188505	58311.0217877083
FA(12:0-OH)	154884.389377536	nan	nan	6057.078664	9168.565133	158620.582722104	167469.100507718	73778.0713003069	19789.4757841726	152368.518762527	147000.290508858	73548.6549914761	110308.642552334	57796.0711238713	121794.169970073	202804.519358569	89620.5772354014	100306.685001891	99844.4745547999	151548.203350199	153448.00311767	184135.268866586	100190.15428044	90796.3883085353	64744.9430953415	99840.9611206907	99948.8441497198	216557.440078055	200714.878083835	113096.41899254	155475.234465504	152770.808373955	106947.120630795	139608.575188854	79302.6261158073	99362.6912070611	108437.42141795	47339.2234494145	92421.0143824533	176182.599355447	142123.663082798	146560.838959202	76112.27506138	89935.6728466898	113310.365923094	148086.671502748	118099.614290172	166985.742568775	102641.057308392	80378.0230227017	57380.805389184	154038.924564834	149063.980276074	137491.503007693	65646.5668118793	60128.5623972857	94065.9191219796	124483.901486901	64271.2148955385	104657.571638689	83407.0456209139	73846.8170488828	155707.04805197	150356.965469459	108602.037501232	40638.8955394222	85703.7859278691	72081.1055520835	148612.95673377	153006.513066816	6684.392411	7060.864866	nan	nan	144988.371653512	167892.518160965	67810.7831237865	68840.1074558512	60704.3561752881	63751.3686790251
FA(14:2)	345112.41484644	nan	nan	nan	nan	309732.298778765	313328.832201868	143317.131224817	147698.323531753	336996.711234568	304224.988013755	285007.309202254	351110.442587673	328833.505137116	441662.416663506	642257.04700407	294407.095376426	251439.435451425	573886.978843603	589282.263707442	370687.670183641	974703.623439503	315737.420468201	615406.634588014	361226.76832323	279263.147848797	607617.313590182	922443.928167269	580843.580998374	1342740.66347293	373248.017296279	399526.114447506	753865.004808272	976615.824984275	591496.888227561	356883.404585064	383375.668603421	422891.819656826	684099.347948116	515012.938311723	420800.853682978	354927.551605885	268885.860385584	262535.054582345	680044.288586263	537330.04744196	413412.734045193	426172.841079467	424658.745379799	429290.046175194	530157.96964039	366405.925641214	395831.508322016	826150.53644563	514655.619345333	348454.896691462	470593.205131739	516149.886800136	1707851.76972983	578533.890529826	380791.073821529	489453.081203008	374166.518559746	497147.328918223	646141.613980558	453112.42880598	834445.407163096	531490.756938283	978052.686688514	364891.581064188	nan	nan	nan	nan	310375.721838219	301591.352142941	152847.349199041	142264.624514725	420377.46980903	368272.398928839
FA(14:1)	2596419.83767919	56886.3073	33328.57616	24585.59356	19083.9189	1183108.22589623	1179025.94714996	497470.939426627	491520.554147405	2497772.90767009	2531657.35976121	811277.261816055	1198450.48722105	2024973.12059966	1781417.34337772	2677635.6413268	1279278.84616647	780492.564165366	2568761.34120644	2475069.90842206	2537536.63632254	3991124.30108141	1082865.71672348	3328650.27614121	2180325.4747813	1215502.83690678	3236714.92936112	3592386.61243818	2425738.405727	2522874.04712042	2545463.27716306	2592596.1963908	2697914.97880864	3233912.43138604	1020934.65406934	1467147.25110574	1511226.17204592	1086084.78622395	2610287.2516984	1829929.03307427	1604140.24784347	2584179.56089138	1088766.53702187	1029591.29565991	2398164.2184918	2033790.41605057	1647901.6343475	1705284.99004682	1660771.50146939	2756543.05831858	1957723.38805614	2606139.14094143	2594000.89567822	3426739.43649285	2172614.81173718	1381552.46036818	2551617.35263051	1976440.37441572	1538104.64898945	2629916.58449604	1101621.7409384	1663408.8954836	2435575.83992475	2038515.14325962	2876264.68838023	1638233.11265023	1398354.47610007	2313877.81667484	2522983.43647723	2479847.66135114	7861.437264	7523.909998	5403.799895	6136.71941	1140946.95554546	1129562.25161912	450892.774146024	467281.553934061	981840.22251678	1017392.04116134
deoxycytidine	16669.5135182312	nan	nan	nan	nan	9757.06547005254	6914.18804972308	16144.3641210502	21668.7821265086	17186.2748863289	17637.1970572679	17731.399127617	22139.3537585879	17196.1289604199	21567.9089723657	23818.2323819628	14060.343282567	17173.9155711514	19986.526507675	20177.0116622758	18879.8562516055	17748.2806833817	19216.6945907645	20057.7185394532	17950.4319692009	20870.2555579287	19055.2268653168	16349.5267339829	24530.9648015929	14073.6675008728	14945.543658863	17403.8256378254	19361.2272427953	15201.9188685459	22567.8779533627	29361.7912007513	20658.9627576792	16664.2047847982	12936.2834671911	21133.8156742529	26776.0424269799	19970.2825008994	18727.7547184054	12996.7312634846	18012.5849755187	20724.0844291283	17592.4080858118	18447.301593478	27710.7079796558	19885.1281164106	16080.1255234639	18374.4213344462	12994.3084940734	15086.8023196891	18424.4713475229	8927.56946478486	16608.6542350523	24387.296314178	18590.2935175053	15852.9823540059	22378.8192480552	15272.4308248566	18935.0483402767	15630.9163348092	18112.5349703387	20024.0981598121	17998.6247089874	20831.7185344442	16104.5710429577	17708.0272188019	nan	nan	nan	nan	10497.6252675507	9572.47079058479	21858.8996004015	22747.1018190824	6978.39953106905	7246.04146365847
FA(14:0)	7883091.12478831	463092.1232	304698.0269	288035.3771	249074.9645	6045215.58324277	6064207.90744948	4436745.75573838	4433529.47400563	9187749.88791288	9207046.93376851	4911942.76064737	6427911.92725322	7459147.77780064	7098715.04793666	9813826.46716271	6724886.6315948	4465120.04072537	8196577.63692396	8991302.10173173	9262989.0977524	10468865.776624	5044831.71971996	9257192.43659133	8605912.01861384	5900006.93817429	9936315.36633637	11084666.4260134	9750128.68128809	8203084.06802159	9413202.27988887	9271084.6551467	10042867.1767422	10166964.2379797	5445920.4972295	6594383.16810501	5724361.37175434	6645978.01899268	8558084.35264942	8702946.88388611	8606449.19691333	9392455.95211268	5824755.87658007	5301268.55466853	8005731.1641395	8156607.44940141	7052356.37530082	7786025.21524558	6507882.9983124	9954693.05305835	7267133.97266605	9561084.60545481	9252172.76270173	10468413.9874813	8514747.64333307	6108251.96386827	9600162.61728559	7804621.71888798	6698500.67808319	9050221.99342925	5684925.97185328	6374936.91681912	8989552.53658154	8785991.36128861	9554519.83632854	6231131.60676253	7287954.8809658	7340946.48705956	9002243.59543934	9099652.04524462	129765.5308	132051.2608	104294.9162	99899.50867	6383478.09935432	6543651.93210038	4597888.93159904	4535669.05626815	5607011.70781685	5846402.56990759
FA(15:0)	871499.761062456	725061.6841	493254.5251	407646.2227	330933.3501	1090096.40201683	1344520.81706109	562742.39082322	758579.663095713	915988.517812232	813859.085193992	542565.844603991	787656.256272591	569567.906681023	886035.569638378	427221.945891573	716998.735670498	768056.183344579	686137.245836333	818539.829307909	951850.208571234	783243.225286998	490077.45997659	763063.468158426	811468.994375566	764280.618508445	967692.275160992	944976.283828783	723063.414671374	587852.853327192	992548.360041189	981654.809417231	729355.818850231	860762.237119212	314897.200972271	964651.551846538	941282.900498699	678390.708000166	691214.214388512	714938.912857306	734627.328428975	805419.108577019	663937.221410683	672396.106649406	877651.177079169	640035.208138193	769453.592323147	831355.216025956	997794.33778263	875629.350343234	838214.36208012	957391.658842149	966068.384201872	627057.179967431	692811.398483801	695216.326613827	775811.541564426	680420.330518567	849874.738720628	531335.869086023	731415.957477151	899489.230969394	825384.929397096	1098390.62905471	691231.350076427	762852.809111337	594185.162071763	496724.572330144	945616.475995126	905194.770216185	131474.4117	120552.4727	94654.97305	102354.5695	1915275.78520388	1912509.59114219	1202305.26679369	998930.554204427	643945.974116129	670134.654055303
uridine	118398.360431369	nan	nan	nan	nan	95218.7378011003	92661.3858622306	83346.3379502477	89244.128319463	120152.215675653	117708.110696719	62705.6946541596	75453.9262146077	162607.277176238	88472.0661262511	81455.5240062379	77702.7237592015	63490.3539919111	84292.9989051933	80709.5364066028	120289.004686646	98482.7277528327	65569.9559516558	75960.3573287813	103761.833491953	108749.086689723	110675.51627722	79741.1129883981	85000.5932935562	68787.0958728868	112788.271945024	115150.547469978	73192.8704696964	72266.1874603658	46284.2823499723	86557.1451313678	87622.7179928035	68800.1173363897	78136.1888722308	92392.848106278	76127.2962259954	116644.278154925	78793.9640120015	63568.0200377919	76266.5739258969	72588.5742983695	71609.7077782038	72704.4276066259	81672.2381255779	100744.685338728	94914.1672700976	114875.628526837	111405.587940946	78963.4335218688	83190.0917911562	68089.3297970219	91736.9786543388	76659.9541057949	69143.749646887	67817.6725266847	72936.2719448707	75527.0283058772	107327.668300679	73823.0581348467	74923.0164609944	74173.0624740131	52385.1234167272	83852.2535844657	109561.542789217	107332.445527589	nan	nan	nan	nan	72811.0300982336	81175.9951611948	70548.0235380272	82262.621308655	280026.70415351	308354.270729406
FA(14:0-OH)	245120.216583035	6217.49902	nan	18778.80078	11556.8993	226852.063971513	227744.796260891	102393.908357021	99953.5356000842	244740.453840027	249399.357443888	124336.163858438	134461.133522834	111160.540873672	217746.499758459	284471.304059634	156136.637442328	149935.404760124	273994.919673086	247172.286167136	230670.830541258	452649.865785467	162105.667597914	258601.241618598	152502.097381771	123815.703573636	229138.112340424	510468.501287054	323551.689708224	276982.550780271	233460.802330648	245471.493057402	349271.832210648	394605.983777785	129266.518406783	171345.056196049	181921.961837909	145389.578765409	274838.06422265	314641.909538836	160013.429547788	248952.696520104	103566.960915993	134007.806702295	302776.292579859	250252.635002316	224071.211843584	231075.472149634	174489.063444108	170213.928271547	141681.091586128	230722.121748928	245191.455758632	342488.540664691	179448.289025342	151474.696748026	232165.167365185	272697.604550094	191184.853669555	305146.408201351	181459.062026043	140216.680329477	245352.33490102	245778.811777493	293058.852682723	119715.051961369	151720.616333152	169946.597529903	241282.692331608	241394.50243481	44087.07612	3217.147613	nan	26127.82887	227025.171154966	228837.116453048	100913.494301965	99503.6442800558	150386.111289507	174788.057260986
FA(16:1)	26337521.0168243	2566143.139	1586424.785	1156377.81	878952.1273	21626795.372025	21655399.3114611	14094722.5621452	13604923.2036184	27235956.523315	27374796.3822599	14463775.295657	20032760.4725311	26978971.9118261	19594347.0518733	23123504.6021693	18861861.3422389	13329679.0774273	20684312.100875	20075499.7056039	26875846.708075	24524578.1090359	15396825.073873	25568937.07549	25374037.3773488	19608267.8861022	28290651.6465852	21176651.5258742	24108668.1343363	22780952.2646938	26309932.0861004	26633348.0547007	20767888.3711592	23934263.1559759	15515893.9231365	18571089.3559464	18178326.5608517	16201321.3227403	20704679.8959496	20319880.8222782	20785730.0304098	26625892.1951611	19229292.819762	15894878.4054525	19202761.2463505	22066884.4658354	19531870.7180369	20843193.6885849	20509711.2125752	28790272.7840704	22402889.4557067	26568423.6624862	26223543.7393687	24947448.5121905	22681000.9670193	16650904.4888908	23792045.9803336	19865131.2754579	18986174.8853463	19033855.8710694	15965033.1580442	18660895.0172462	25897697.9998429	22645007.1899341	20699812.6026996	18499960.9391728	19374290.0090166	20402422.0416415	25599005.9719154	26003749.6862188	193719.3173	168876.0994	139547.0624	133116.8699	20756707.854668	21496680.2765153	13106619.7620621	13294443.9611498	18368669.5545901	19336165.8015441
FA(16:0)	37417264.0421411	3140622.133	2756356.472	2740712.949	2406848.516	33043808.7146011	33292504.8451423	28810309.27381	26997991.2606845	42881262.0923533	43107730.272465	28305498.4601699	33620176.2844568	46685187.2448954	32607353.8177054	37153808.0781329	31498200.7455415	27055215.9084615	34178391.5208131	34390930.3062316	43315618.1684877	37697395.8347696	27745301.9024931	40805219.7567936	44379109.9544633	33545284.55718	48739980.6316423	36361933.0649969	40371414.9849319	35311166.7277052	42581535.576161	42873670.7675248	34770922.728398	36972025.1465961	28570710.2249865	32356381.6432545	34009139.3913348	29505129.4154036	36514195.1783911	34019689.6911389	34402509.6452194	42604715.8268786	32941534.7020516	27800250.9332222	32848355.4978283	34966300.9211899	33882802.3951638	34533054.3267188	34808761.2517164	47293804.8124022	35570955.7189009	42633569.0035948	42136462.1040292	38823894.626372	38878394.413037	28094070.296257	41637327.5104705	33468145.8516119	32646135.2092069	31202523.2081965	29242234.0094879	32024941.0310511	41488246.3689685	37267721.1519044	34664728.7650263	31567441.0304715	34088870.9280671	34688709.1233954	41630656.9740761	42203478.1868325	2237414.835	1994263.741	1789188.661	1808527.103	32921643.0707645	33984815.8527437	26199717.469917	27131780.6296193	28207396.7122853	29598826.3083139
gamma-glutamylisoleucine	14132.1354915194	nan	nan	nan	nan	13099.5906207081	11872.8192630331	8413.35973807347	9381.7989574934	12803.7174354685	12399.9504106985	6335.00051368935	9227.37873748359	16541.7524220165	8254.85486259441	8656.1716943642	7575.48954830279	8822.84752995791	9896.75212277552	7539.1186371676	12784.3387967694	13756.0347269438	6055.18276089908	9033.3627728673	17629.9882378744	8836.16406567485	14043.8849705854	8958.80941101529	8684.94860897803	6820.67407187217	13489.004243967	12792.3739363411	8274.87430855735	10926.7755347995	4301.71709287687	8871.48926872969	8977.50390941508	7134.42427683292	11335.947780272	9938.51424455033	7738.80781455556	13965.6063867065	9166.41790230681	7277.50924619394	9761.01856208515	9034.1314588337	7131.02483984953	8425.87328903204	9380.54215459331	12828.1488011414	13864.2478035463	12553.8119908699	12686.4461366721	12371.7780752695	11238.904327944	7562.33604828317	11208.4872667986	7857.61751309148	7653.53935047835	5591.24740448419	7575.04414115723	12146.5901817732	14384.4509803159	10602.0442012038	8769.03809592902	12040.9914702711	5814.63956228467	8938.75646989243	12869.7789904039	14019.4412396487	nan	nan	nan	nan	9088.8140074791	10217.498994329	7235.47341507901	7391.52280212582	10628.0272840827	12608.1834199364
gamma-glutamylleucine	47993.9241692069	nan	nan	nan	nan	67444.7308411605	59934.075736981	37911.3609097643	57948.6587146471	46681.1023880463	43377.1694641881	31589.6859212557	47647.0408228348	46808.488728062	37885.2369485251	37236.0028864194	44272.4548300304	37734.6611396461	47373.5452077862	41584.7723609987	52459.4565048021	56991.5747457698	33183.8204671142	40271.281091132	56022.8746308401	40247.630018869	51339.2774188597	47987.5322001292	52509.2521962554	42474.7479749209	49135.6432780779	50096.1854146952	46875.4158644474	61371.3494781411	15036.1139374462	50727.5945581423	43506.8590258781	40970.2886015313	45372.0142418424	40916.4159562419	37711.2248801312	50881.3279452925	43720.0325050238	34326.9715929395	45523.9216095511	43052.0449061517	36154.4067506386	39945.6173353572	50350.3637130388	46685.3716892334	68692.1765890944	46905.7814258405	47215.8494450368	66852.2448613623	55619.2298562257	49720.3347850302	54775.5418446305	42621.5942592945	43911.4862471385	36730.0056066085	40313.7827042513	62758.0963061039	50356.6651717305	41609.6355764971	41495.4716231951	54913.0218045257	18761.4929730524	46512.9802677883	51191.4340961792	50302.2715741119	nan	nan	nan	nan	64457.2400808927	62750.4636815747	55947.7173199887	54980.7924389465	52656.883137957	53059.130809869
FA(17:0)	3244485.89705043	339422.1557	263435.0541	234364.724	193170.2742	4207246.3622309	4353077.61876572	3430017.49592226	3467023.45688249	4376506.82795694	4530412.6755382	3554630.35044147	4427165.39405507	4843844.45148828	4242848.06586173	4329449.99825074	3579722.78660543	88417.3942868519	3889571.02554621	4452047.78319559	4197595.69260244	4169866.90974135	3301295.772335	5288316.79056506	5450137.66475195	3782467.54960193	6254923.57150294	4272934.8641605	5273899.796084	94861.7014661615	4162013.12132506	4231523.94177641	4336670.72987176	4449093.19365357	3263480.52274013	4177521.60167645	4909130.34360691	3526462.02442123	114304.260391404	4282296.74607947	4116529.63487316	4306136.65127216	4127140.81313621	3210377.48544683	4022317.33538628	4324281.61939846	106195.505937687	4382715.63090672	5009061.14506293	6262516.18190466	4528083.0689552	4270804.80933063	4223532.62470437	4476898.25735069	5177252.98494123	3030748.41903448	5442064.56506249	4194987.37647002	4098188.42101	3676337.00301441	4097386.50432599	77216.130661203	4207684.23425329	4916494.47503107	4106410.07262002	76161.4267392339	4342397.73641691	109469.088640298	4186792.06481554	4271712.59501794	75377.65417	67681.5687	25743.4647	27248.85244	4635798.25724201	4796517.23461186	3728312.91883358	3630103.8888804	4160836.06506133	4226986.92308438
FA(16:0-OH)	1131254.3940407	72215.14328	54356.61972	48362.88236	41081.17687	1562671.87645038	1517947.1494401	1235335.4376116	1234426.03674661	1356978.28946942	1363695.91094003	930571.247588289	1641006.38386478	3035323.22668985	1656765.60757443	1346822.61477125	1505320.02156367	1088544.80591689	1384691.35877421	1405614.7760659	1423772.18921924	1748936.76111565	1229091.85002686	2008729.14047771	2408696.52152368	1644023.60191275	2462723.22290215	1200209.37136376	1494515.89136484	1120586.79997777	1450404.48312997	1407764.61817398	1386479.5223618	1116108.37866313	814768.349690345	1646195.03135015	1703538.29763864	1390690.47761361	1849553.5566289	1516559.3211309	1663754.59185823	1433320.6717354	1577527.73525434	1394160.11137595	1309889.45155919	1614805.03308257	1540717.29576445	1397495.31318588	2030436.07951694	2417393.7524123	1953735.87690375	1476954.57751869	1442965.76646299	1664771.74525708	1973402.98087022	1150657.40183238	1791432.09037751	1424640.52405182	1440684.08511299	1028749.43409931	1623106.24570109	1747850.73956839	1437406.58455993	1293332.89401517	1538207.48794375	2081944.72725842	1220807.75180665	1896169.21525074	1434001.02107313	1392044.0818066	130535.6219	66435.29102	34186.53097	30464.7915	1617031.84398885	1595871.64138008	1331849.23868185	1258323.58867191	1931819.84307471	1932321.70728512
FA(18:4)	990262.699059306	nan	nan	nan	nan	737796.115543925	724489.752439418	312325.002520787	298670.248715549	1116300.61994439	1104339.34919585	369449.823370204	558794.01042273	936140.224440312	671520.742597149	975269.335596993	528123.241720083	396615.974505075	1247115.41690559	869006.721058704	1127127.75923776	2243923.26325783	425735.641051186	1474676.97108767	1009181.70629693	390150.210696431	1433923.37842822	1844289.96507704	932891.947098858	1527468.7750549	1128890.15641058	1166599.89446812	1624913.82292027	2106309.25073798	446064.61525584	561465.618335926	456850.617785191	650811.870068665	1054783.25496925	901761.680742013	870984.359375111	1130321.56651774	604268.122470184	337215.768901475	1118507.68754972	776801.131666777	697739.452547803	716422.404797745	630095.627286972	1239342.15457093	1296868.37821888	1144549.61937774	1158757.61904006	1908670.1312132	968519.873430443	739295.407246794	1130573.47240504	977014.778858896	841133.307598098	1101435.00351097	907045.991508116	915156.605811073	1117512.53296559	1357535.68424413	1468662.25227498	754628.951625381	1192306.4210495	955428.75728571	1129774.14784374	1163841.80324452	nan	nan	nan	nan	705347.916791811	701295.406032672	278695.993111646	288836.182448068	1269117.24845721	1312537.36829706
FA(18:3)	18545719.9826702	73729.52065	45084.42186	32380.36806	24324.58293	18925130.3902095	18951141.1671936	12879735.9724712	12624872.1118613	22691047.9415923	23028879.1286786	12620425.928403	17590646.6313094	21819044.2373717	17011957.1041201	20491971.6231851	16601229.4519736	11901461.7449673	19371435.3222112	19134341.9551211	22826547.0180995	21188054.9700873	13732096.1111393	23274713.6864309	22858134.4470807	16308168.1876041	25550270.0402525	19951296.0301399	21948199.3160319	18411218.7465323	22543441.077	22431327.6261157	19565292.1495236	19215477.4295663	13982271.4966832	15304301.511959	16555589.5975548	15134465.0737157	18040308.8222302	18322259.6730217	18979251.012943	22530460.8092206	16991105.3696957	13236690.892013	17549547.1869454	18484323.6255269	15996515.259471	18656823.1071529	17946062.5018407	25396899.2566144	20108015.451274	22540325.420726	22391463.8105339	21095092.3303205	20693117.3423512	15413134.963325	22271293.3900874	16456694.4359651	15272477.0525611	16391304.7052466	15563625.0425951	16703063.155152	21988012.3106083	21312092.7704128	19212325.1486008	15998004.0384053	18479484.0629887	17086139.8868426	22018167.4938089	22115090.1488618	50074.18369	28629.61096	24419.61564	21835.88333	18489271.3338346	18948841.8616713	12302464.8638503	12523160.4484228	12366022.8409637	12829798.0862958
FA(18:2)	40639890.0393573	1469692.233	926637.0824	196814.8608	563745.9281	37947831.3317854	38119636.0016405	30129365.6220161	28062820.757786	46367952.7227065	46775133.0530187	30560739.3379367	37915984.741528	46887327.350845	35398476.4998775	40805827.1306523	34065006.1685552	27993300.0053412	37156642.9980887	38832811.120512	46963868.3223447	40221951.596809	30686837.6521557	45375322.9377164	47858083.6830206	36553332.7292183	53650554.403021	39992675.1891094	45672137.6875488	37970025.7425486	46658108.2546229	46818271.4048404	38673713.5915346	40104443.1230689	32420075.8645799	34419959.6412517	39491714.4493641	31924633.959948	39151749.160968	37817646.0460461	38916722.5268266	46846457.996911	36863119.1895411	29536112.2479748	36979629.3487637	38234930.5908608	35796137.2532365	39923454.6672738	38453867.1922567	52979560.6226208	40227403.5333122	46680117.5032188	46322874.1904033	43049811.7081826	43313256.8580892	30624827.5060288	44955238.6150613	36354993.1683	34488652.926966	33306277.7726517	33807904.7142266	33876398.0879145	45545622.2110125	44035825.3285106	37986807.3883792	34722616.4352169	38369634.7205716	36859522.970003	45479869.2387871	46129471.9441803	969323.3787	528045.079	514505.0426	459340.7786	36590497.9361022	38742248.8908066	27240271.9591346	28340671.6845331	28993468.1147868	30528813.4938397
FA(18:1)	47606748.4208729	3109157.646	2235040.063	1832501.169	1523984.914	45005938.1224495	45130726.270631	36471491.6498577	34012213.0504387	54463277.3130402	54785884.8059817	35193000.722499	43096285.4870943	58204159.4626653	40225843.5071758	46703792.970756	39456342.719077	31355860.8976803	44146005.6590086	42103797.8112006	54400584.7791748	48766338.9088277	35178208.9262946	53154534.8182963	58621506.3375665	43046059.5148374	63284434.2865321	46735795.6281734	51419976.5893118	45427571.2732195	53742794.3750155	54252071.0404261	44452564.023613	46977320.1969382	36023739.9253111	40490045.8290182	45276836.5751844	36913701.1832095	46073160.79472	41757778.5842526	42724151.8440927	53863443.7251294	42041673.1581894	34798730.6494732	42095702.8877507	44018599.6174167	41273955.5182183	44440787.0841605	44921471.321339	63293191.3959981	47953535.0595852	53411012.0043362	53088683.2370301	50231651.6434628	51582324.1805548	36338971.4820864	52553847.2038215	40550408.0879069	40082980.0649402	39709319.619757	36418930.3102747	40639271.3821115	52380152.2116215	47949740.8516794	44867761.9023134	40824024.0295317	42038157.2267772	44553296.0370648	52395681.9093375	52820639.7181403	1498785.758	986046.3711	859678.829	777091.4966	44444156.1744822	46222915.7943247	32618151.2207745	33915315.8617333	37762989.5748299	39553876.5096304
xanthosine	3772.3002008299	nan	nan	nan	nan	38339.0205282649	40236.9252504474	3421.81705260126	3374.18924964095	4131.42389045743	3860.38451912896	2895.95924757473	3134.55071817417	4444.21633219923	3183.33710250345	2603.73987270034	2547.05515855335	4355.65283679249	3196.06586177095	3180.1845352787	3098.76584525386	3230.20193330493	2446.53441889357	3638.79039348435	3916.75371377438	4696.92848803446	4322.7821779631	2913.58074632085	3026.20365606119	3233.51131493673	3838.52912450246	3595.22897299698	2515.45787720886	2922.80626003851	1798.04387126845	3569.05735601756	5705.91574477206	2794.17027681245	2560.89965205503	2920.91834011352	2764.49656119498	3746.2534343096	2833.01628890652	2224.83745296303	2886.97041252512	3131.53651445882	3123.17531788993	2588.90355585534	3158.20932885645	2989.72170850233	3320.26609558629	3691.73956959086	3739.5604726758	3921.26052740569	3906.50432148344	3646.21555122445	2664.66701959506	3371.86281623769	4021.37883409739	3459.41464500565	2723.13456043544	3842.49912646369	3767.90519486787	2169.92465507869	3986.42845172572	3407.05347347892	1320.76981669573	2748.18372589935	3764.81450384756	3932.18957799091	nan	nan	nan	nan	41266.4170066934	41501.6901048862	3015.35062482843	2487.23609923128	50945.1135315281	52574.9616380703
FA(18:0)	27886356.6900649	1492871.246	1391286.082	1624985.954	1441997.871	26878191.1308182	27519381.8960702	27289429.1276455	26223650.4258666	34912770.9608144	35376394.9786939	25843234.919462	28421126.7329135	40749595.4829693	29672796.4563833	32832031.3930529	27640973.6419314	24315400.8912533	786100.149470612	793678.650904785	35248056.2003976	954271.027486392	24490071.9249004	1038598.01432214	39391954.1147518	27749226.7855936	45031514.7259112	1055289.52216491	1003689.687259	793763.180031011	35095151.8184669	35141049.4846154	847434.111693073	1158403.26230794	24776059.831822	29696955.5827439	30491720.1008056	27151867.053432	1116151.93224796	31457165.8298813	29151117.7122895	35362256.5573992	27208791.2568764	23288474.6621963	29232021.3065098	30748265.3631128	32228143.926122	30708025.8567014	31481325.6602325	40324211.0017757	29592158.4677388	35298956.5655556	35128750.3273831	34092534.9124724	35333867.5957774	24654805.2572606	40079076.1239522	929748.114056262	773168.304900778	28466665.3597279	25634457.2005614	28424453.3005693	34758587.6219595	32743389.5651399	33220826.8000941	28071591.0772552	29745168.957454	847163.773398156	34383818.2310629	34849304.1682339	1786748.898	1629716.142	1368840.272	1380185.715	28010095.326737	28901750.1137784	26270919.5231042	26358679.0195991	24241209.1179105	25384455.7632408
FA(16:0-COOH)	731446.217433652	12733.1286	13548.43179	23245.18691	20299.16521	471483.176018452	481308.490113419	439409.184269738	421441.293431042	725558.252724704	756318.192760815	195180.178051385	279136.163743192	1377327.62054964	305799.815199284	301634.637862668	286840.703007615	197683.590884768	544770.983681487	378641.319448827	751974.738960891	1238873.41092509	205490.309832544	718970.964121096	1164957.11521813	245155.23208412	1463751.60214416	466873.872329938	453800.282460622	590121.435125865	733270.50577615	735672.296312173	547237.039822382	1210096.35212691	151832.252076191	298994.823071467	332060.61448051	384700.140876275	800957.349414847	289114.071435997	264038.683094783	719075.576454894	329947.619542827	281601.933988452	501256.874171589	350967.023945914	301615.012951016	257990.950065901	320495.571719429	1409927.904978	1288240.42216761	722289.250719799	730407.665217054	951792.118085626	926477.002469456	508609.888538841	690686.252936852	277091.080832339	426903.589103914	350446.760644369	220229.073111108	1061964.3593595	740163.448414842	266189.702163604	762870.944119807	540200.072806921	185341.646989449	680175.556510672	732651.015763791	734345.427875052	17872.77898	15389.68195	8165.978784	6197.105779	439665.361298699	455981.314248808	17696.9841033132	395375.888445528	73538.8878708272	1709470.41845187
edetate	40286416.4061321	nan	nan	nan	nan	38852893.5186927	40634449.3761206	59449743.8269773	50263716.2732063	40683503.1319171	40655111.4227924	42573258.4943376	34452263.4544126	40718286.72315	35262734.2921961	29090345.2198925	40087302.8393893	42955595.5072171	40200187.7378628	40773964.7998084	40819985.2918402	32938221.1743413	42543680.9450591	37476966.5901212	38085442.5905271	37361844.7731081	37449810.3828476	30546953.9779457	39011926.5897606	46371303.4618257	39957132.5357233	39348647.3183925	38195947.6217176	42479315.4944362	33171676.340724	32544984.8029814	32839264.3262783	38072065.4611836	30661835.0154493	34485592.7793646	40515743.2126679	39256102.7976642	37149287.522311	40709409.583934	34440511.4912839	35972088.9200262	35612042.4086351	32460351.2191075	31765879.2233167	38024154.7517848	35895909.6726077	39737105.5117047	38424937.1835256	35984256.9368592	39301842.4094148	872473104.945752	40051111.3363118	32330579.0345871	27618507.5206021	37954906.7341669	35790942.7349492	36549956.2993071	40769677.7066823	40689365.8238394	33803662.3212607	38543371.8464459	58116779.8838626	33538755.5314973	41262496.5115542	40941602.0482545	nan	nan	nan	nan	35929638.2421043	38224420.8074483	45971891.5636397	1067394444.46402	32944843.7336661	33658268.5313971
FA(19:1)	723792.279561653	43289.67703	31371.85759	26830.40109	23271.9012	1318115.48889475	1387506.10139028	807544.236438071	884711.867962252	1210036.10614801	1115932.03810078	7186967.37547508	2311567.38448689	7089046.8796298	2698814.88731304	1683171.99609679	1214002.83965456	5303300.09319806	1168107.4445417	2058834.86421506	1247827.50865709	2747487.56223737	1981225.9500884	2136383.46577899	1298466.23911531	994211.88046291	4422331.17916972	3888763.782392	2758441.7374132	21465776.8470792	1221349.07134461	1307358.35543141	2283185.92011673	11535951.5901562	4489013.1777993	6322001.12308968	2551106.5214456	4093710.62092838	10477509.3993995	1689561.75132582	1367440.44095105	1167082.11780654	1249076.82009349	1103299.88041092	6350261.82272815	1884069.19340483	8030598.77602677	1600630.18793859	1841847.29433632	2169299.6748013	1502715.45735727	1272422.30204919	1310424.50195129	2672350.65776603	1926782.91038793	1539495.85601573	1470054.90600728	7861120.21249556	27356091.1409982	2144141.08583297	1452682.94047499	5886568.109463	1280946.23487753	1735688.41763438	2460394.31749651	7019334.87256373	6508790.68283168	9529624.30123645	3397963.55005774	1227550.36549268	9489.689902	7631.07287	7891.168758	11078.33984	1618251.16964435	1498797.9593444	1057463.12784622	920682.197275435	1327358.71863045	1106114.97194284
retinoate	159138.151620851	37617.60431	34867.87475	42315.3438	42977.19997	1068468.42760059	1120683.13491916	1007677.532636	1027811.0278398	209187.731154907	183344.258526587	184101.754400951	214053.966241655	217097.830449886	137347.657471548	183022.935018189	138206.307778785	234072.247144186	184564.827027465	139683.693590077	240307.992370728	218398.502400728	284151.727771984	243920.586116591	175467.531713056	195942.660565207	208462.563789343	348940.705710308	139648.265143741	686321.370571059	247827.064991691	260268.868472398	186782.937599931	237462.03273829	487902.359827887	278466.719716118	194461.316295898	206557.108009706	253944.64207864	244735.68393263	154773.963998324	251200.619064138	174953.679963345	210949.377909562	196790.743104383	197066.165772769	202173.952967351	173854.624846772	248775.702539437	284939.345304292	204027.169007422	259771.85360296	287700.70147122	254831.483746744	165511.47851468	179403.41358666	176534.270907937	263372.926675789	763607.556377034	175431.660519668	184901.440226443	177871.345101706	281843.080174368	175858.674025989	184702.280614614	195656.364064715	532904.719947234	237015.957705066	781402.078080364	294027.628305884	101186.624	83791.86842	87895.36145	97387.98094	1383341.28650889	1353355.39859164	1176221.0832602	1210982.39143028	362814.866457761	355581.260768612
FA(20:5(5Z,8Z,11Z,14Z,17Z)))	6757234.72601344	9464.829337	7173.608314	21468.25259	17177.40013	8443332.79843566	8467191.16260464	6071720.82939174	6221981.42305138	8808118.0709342	8994469.2267563	5201818.01340823	6680674.03645717	6486255.50089509	8670794.6476143	9259001.68772431	8434084.05908825	5308593.95204903	9857027.3569388	9757004.04525674	8875930.20164191	10845660.323988	6208454.5591309	9041033.24122627	7761554.94064104	5447911.19940582	8546210.90999631	9542765.07810176	9263768.62140582	6245727.35890399	8768370.30040608	8851784.20478957	9754301.7262566	8090043.89417812	6546477.5732402	6335177.93456443	6730560.34027842	5600856.36635579	5601384.38684827	10835925.5313916	9303385.92118684	8907550.89169865	7684543.78420272	5924226.40472147	6818977.51340082	8860660.84440439	6676675.4285256	8056989.66485057	7908035.82787284	6906583.5643114	7971357.63861283	8864834.37764473	8818802.84088666	9322451.97673753	6830514.32141267	6347060.83402934	8053494.05819562	8546677.52452837	4703141.77432675	7136868.52891511	10036523.3213012	7087464.13765263	8742062.27378358	12235315.4140258	9205488.6983839	5569518.39568227	11569482.8873581	6167040.55439597	8803113.48252137	8802371.95658272	34792.11252	28187.32419	13668.00094	11083.0473	8547914.15049434	8632466.58498472	6430973.83396548	6277956.88706162	15400902.2956232	15951965.1756476
FA(20:4)	25250231.3921724	189845.2982	99927.46912	76733.84558	61484.6037	25704074.316957	25636596.3974871	24077428.5027604	22395587.5255196	198153.032142734	29100656.8616637	16363760.7699352	22229428.5273355	32283002.5712077	22953351.0949102	25900583.2593731	21437167.0274126	17234618.7640084	21625803.3974975	25325434.7359832	29237986.6830799	24267917.4863649	18236134.1626212	26188064.1635909	29672227.0701088	23190611.0062862	31732449.3358582	22152659.9552646	28404423.4285679	21774308.3598588	438303.669684605	29037432.3878026	20741905.2948993	20697766.6791295	18978723.0166398	22533872.1837646	21324603.4193026	17734965.396857	24106105.0865977	25311835.6734977	24311827.7705621	29098189.742032	20148860.1702386	19718930.798644	19943276.3313241	25138978.9776928	23520390.8646551	24982269.1062105	23409030.9415161	29754909.5887728	23823626.4817299	453897.886248979	28738764.6145105	24222290.9818372	25933530.2870754	18883525.9722692	27240095.2110095	22494896.2107998	20042297.9787122	20139012.7825951	18600238.5710124	22567302.2609609	28437124.1129148	25825545.9228964	22447969.5886445	19678364.6182772	23431685.6062287	23050784.4174214	27984671.6861017	28710227.2235561	232341.7104	124647.5598	109579.3912	91272.33521	25320667.324214	25827473.6171395	21625443.9766599	22472813.6790539	156702.020753084	26111320.4777677
FA(20:3)	5635671.30444362	56924.48144	37535.62797	28868.95568	24139.79133	6909086.99000638	6887688.29841906	3960482.78419423	4181530.35428288	7308279.23675623	7351020.77214307	4418571.79916582	7174447.36740065	7050471.67844246	9138149.0808575	12489470.6634659	7491676.09559191	4164021.18642118	8057125.54464517	13175536.4591041	7216471.81834326	11422590.7223603	5798538.40833051	9884727.67609035	7654504.26336771	5713190.40977117	10751910.6880539	10440914.942633	13593031.2591031	7629228.89393219	7097018.71324156	7145546.59106327	11588167.6976726	9722548.92640493	6205711.12358449	7710673.66091413	6250994.83194236	5155290.42398577	8641923.95803081	11507421.0912288	9828533.56707883	7096674.29872699	5541119.19304732	4889262.4350891	7656643.05249527	11381798.5346872	9340813.89098998	9449660.0982154	7754399.68366469	8704061.44999134	7128200.46001214	7232279.75841099	7098541.52502762	10756655.1590027	8384433.61826029	5226688.56500492	8964908.40180193	10118063.1868417	6725199.86011757	8571176.80152927	5636040.54513467	6638813.60985681	7058039.04492447	10775456.6060969	10109052.2498986	5546736.60902262	8776255.68599439	6622064.74443695	6988586.71991895	7076300.76334053	31148.63907	16959.57959	13150.93897	13262.47044	7021309.64433375	6780419.13100824	4479191.7502	4180155.30850825	6786234.97618016	6645842.96981025
FA(20:2)	4425914.68648027	92775.05406	64956.13073	51226.10768	44898.86122	6198675.11932441	6433749.13068733	4666163.40939212	4667128.01197676	6349652.29914207	6501912.97815724	4380908.43764529	6597996.42564604	6038132.78960088	7897019.13718604	9101304.53235608	7004449.11244176	3888390.53798159	6476731.71809571	10187203.2039064	6198751.50675532	8851694.21727375	5335135.57124619	8621590.9903581	7142750.97738141	5394917.44934227	8686811.9242365	8037376.63027545	11294670.3970321	6467658.2330733	6155547.61793443	6228276.25777978	8883710.60293001	8276788.96071461	5234344.23471627	7012871.51427103	6348433.18628836	4692785.4956441	7737032.40472836	9478728.38117985	7910736.6053958	6261998.99074826	5458380.86418842	4753826.12349047	6162884.38222309	8430912.00238485	8161644.59239695	8266014.45673012	7358165.02574424	7760408.65047999	5808210.76743735	6220438.97289211	6210882.10416172	7868859.83838655	7105355.12784941	4205755.56291541	7926162.52758439	8801639.99451637	5862203.50434789	6817987.78887619	5855896.86860528	5001747.15625991	6125078.05817522	9201480.7141221	7740103.74369736	5006314.57430116	7765529.84323621	6068480.0067252	6113954.91021856	6060577.75530431	19718.75618	13059.88973	11587.4505	9719.743125	6658260.28027133	6626868.61414523	5003858.92621205	4618038.32533415	5169833.01558005	5137334.78067311
FA(20:1)	8512398.75646021	71371.88415	45333.69018	35253.84166	32680.31163	8758611.69927679	9017412.85294102	8279895.13665241	8124258.25309693	12316779.7060268	12567358.0602531	7142934.29360214	9866153.12856843	10619877.9890652	11643417.96407	11915506.9110904	9798187.35515138	4215116.69297487	11521023.8838662	14343096.2905039	11803878.1052341	13382844.6632193	9298460.66605694	16321554.5739618	14335465.7315017	9513252.30949427	15059989.8969713	11777541.7445952	13765204.9175989	7675087.61673947	11748048.8967127	11967989.1805691	14292288.9291586	12878725.3052114	8356998.66455438	9109986.05496098	11192103.7468859	9338141.16785883	11065103.5227118	12684061.3758236	11978722.7624923	11917802.4034587	9906710.17188729	8747414.65893242	9771773.470202	12108176.4679735	9920605.15675965	13195875.4072882	12426717.011959	14992325.1452825	11828943.8375709	11834381.8907187	11954236.1776289	11951612.6751501	14098241.5463985	9118360.24583864	16137462.4708306	10876198.0210263	8066200.72055723	10781208.8275488	10761564.6737503	7971356.09665345	11785642.6432532	14085625.298213	13137102.0938034	7443458.71503337	12588873.5977817	9013632.63277542	11751563.4823749	11875694.2237771	25928.99352	18735.46068	15366.97542	16407.73349	9493159.96238953	9797039.84873973	8642436.09060382	8418141.77784562	7615951.6135824	7643037.06807275
FA(20:0)	757534.005517096	27138.07973	22157.3837	20306.67604	18543.76865	836914.355024489	896026.95147056	1362402.24603176	1403553.61200151	1129282.60558539	1143654.42399955	1367381.0962609	1361836.10648761	1596302.99171462	1607209.06353822	1263975.96588298	989303.158332402	1051147.24587729	1206963.84646124	1620851.19543319	1046709.60627831	1326764.21367221	1093780.5002707	2073800.67947805	1573279.70643262	1080252.71867074	1977385.86823032	1312161.72335425	1375512.6644738	852951.014428064	1018838.99067421	1034332.20840307	1540826.08452656	1551565.08835072	1025126.27019814	1276016.09174919	1435999.6177807	1197698.49662345	2032489.01296841	1140602.14028878	1128594.44752037	1034196.20824493	1152661.11573357	999816.736073534	1075086.95561095	1262078.06583776	1245411.6628279	1021280.23832001	1676422.50512967	1841333.06910426	1242078.13686991	1077463.61045043	1043196.92437548	1116208.30400709	1963563.52820536	733135.820809063	2039160.53081589	1515637.50432687	1393591.44597154	1219985.61055961	1486209.49744688	940776.668819049	1036945.19476415	1206032.31749024	1241064.16714057	1199502.24074298	1279844.30143697	1469671.97882072	1053183.36027682	1053472.33297276	18130.42709	15390.88745	13498.96228	12390.57557	947763.242916395	964712.609529458	1560048.06718474	1408060.50937836	1211825.27260506	1187585.5809846
FA(22:6(4Z,7Z,10Z,16Z,19Z))	14954521.6866912	63327.91101	33724.1277	23523.51169	22056.34753	11976556.1505003	11931600.8783199	11005338.7996124	10050691.0326248	16503496.800514	16552474.2389779	9860762.44186123	12249654.2782066	14459034.7767928	14110390.4966753	15580446.03714	12557785.11532	10107912.5620839	14637631.687122	16043282.3853225	16712722.6038758	14971495.4196468	10866570.9360254	15529739.1351558	14237673.4696177	11487567.5965773	17222500.2442028	15985650.5440696	17260263.9633491	12856003.0602489	16705163.1078809	16953367.1334864	14989208.3121789	14948997.7387726	11044722.7424497	12476951.4248328	11997658.0733337	10869432.4461685	14065818.01063	16182478.9469649	14821261.1630241	16853315.6760986	12883763.5294305	10368486.8861048	12568286.2956343	15067578.9423571	13298817.8224546	15522519.6128663	12175072.9317352	14461401.6742631	11996264.9056943	16870427.4624932	16720622.0526101	15268805.8815765	12945715.1888997	10410575.2649498	14691878.8649276	16059913.3748483	12367673.5964	11962261.9034324	13446326.382355	12085255.8459677	16481496.618853	18609050.322336	14507905.234872	11709965.0923661	16644982.1154408	11595545.5457111	16410412.9294144	16534954.1762218	63106.13142	40517.31878	33657.92081	18102.17046	11792779.0834002	11988370.5563607	9688243.61499532	10090054.881675	17096922.4221994	17886563.1961842
FA(22:5)	2273108.59810632	7054.491968	5221.585172	3816.03178	3336.018877	1816488.81699869	1632700.2787465	1034569.23085172	1149910.8977144	2935603.42837715	3036378.01181595	1983573.48656057	3066473.80029444	4428456.62636506	4418557.91948196	4686670.22970177	2986742.30086711	1416236.0512433	3990890.66894048	5968322.61726042	2899858.85716043	4579345.41998274	2333103.02778392	4720401.35237631	4216359.57400469	2668398.27830994	6335533.76620798	4496530.19853255	5982606.48714354	3044992.748849	2799789.16559091	2757690.87436221	4568486.41127995	4097419.414654	2338901.57181625	3089224.53611674	2504353.17884149	2559086.84506326	6227533.63413233	5025702.54273317	4384222.71225716	2736195.78945082	2398405.75094073	1885678.9221175	3447667.24267091	5477968.18230666	3340804.8171563	4138905.22384711	2826198.1478895	5039186.89805779	3359169.21922892	2916422.52845666	2708783.67236952	4365092.13680637	5174593.8365338	2620006.31988084	4992583.63908397	3988938.7695293	3160311.48518769	3121579.97008525	2290464.11313483	3321326.76143271	2773417.30115839	3745241.51410354	4714601.89704354	3165907.08987515	3621624.11908529	3733348.80715388	2687077.38960408	2685355.13151676	8927.980935	4874.00851	4839.361204	3851.422748	1611945.50457052	1628838.00884279	1326832.48236678	1132311.59194932	1970346.6036545	1876263.47030462
FA(22:4)	6404407.42830368	20146.69615	11656.2862	11645.69826	9178.371481	6649713.65538697	6882435.53335617	6664062.47029187	6458399.74642118	9055230.4399694	9033022.9206693	5460275.77005086	8329515.95151209	8766792.03415342	10748197.663681	12133934.9780978	9224844.89391006	5474619.67640602	7919789.59605568	13511859.1496205	8768415.50573758	8495478.13134896	7135629.41401547	9526869.8145003	8558587.3324362	7857620.94996851	10946839.3704079	8355169.75662852	14142692.3545806	6830827.20831136	8806044.14006884	9041792.51153069	8922358.10008844	7482311.16809789	7655893.2019857	9015999.03569659	7448880.22246935	5778098.52873287	172501.878068844	12480347.9913836	11178713.4168456	9071770.26797583	7153613.94896473	7020655.95196033	7015503.82009093	11809959.0061666	9958498.95203575	11086411.5841692	8692539.51755089	8686419.66404268	6484742.61201529	8992889.32366788	8902104.61434181	8925337.38000853	9225929.47159443	6099943.73293501	10296068.2885125	10643635.2970073	6995770.75198924	6990687.25823495	7077122.12235188	7681598.95436814	8889431.7313291	10666240.5458254	9181986.0676185	6796111.51493261	10624509.4365203	7353766.56304698	8830273.00497903	8919381.70436751	18244.46542	10735.26051	10145.06379	17772.47298	7062079.6817192	7158323.99794967	6689208.0891658	6629556.5011702	7911570.84935361	8121416.86980942
FA(22:3)	195275.801746569	nan	nan	nan	nan	253510.991431645	254415.68239741	222569.184269898	225783.597957777	270611.52019953	280575.621334021	224085.126990414	290002.218010387	347455.691986607	412824.554167635	529619.019956514	383765.652421692	195659.396160242	328719.034610542	630829.2010703	271398.847724231	494969.608825121	300944.709776809	435548.583562254	352937.875721757	294159.450328811	467790.327522245	369082.32154245	641260.032121623	292906.44501238	262733.158549474	260580.879198949	513866.108593739	449907.256492708	299348.387200514	439081.988200923	312977.630842122	230351.025880031	442106.674419079	554188.303536761	408459.321777749	278432.991449475	253275.16622144	241478.350695399	323211.276322892	529431.424625978	441354.602250683	384178.468666095	383820.839831201	393995.17296605	297767.155931343	277294.764993527	273395.552258542	392781.899840692	408086.440246042	211768.249148182	418920.377592066	475325.102488398	315889.325798671	321462.049782927	259335.359127158	305787.503499832	259623.30902217	395198.180055652	402850.924962066	294604.180863847	374229.037310083	332861.237988641	266767.380282864	265937.971045813	nan	nan	nan	nan	260185.913876152	259485.085543191	229449.21688101	219074.611478096	364237.441092595	370965.42785826
FA(22:0)	238461.218851018	14462.50192	10413.83738	9937.703182	7298.633314	222871.416899619	234352.407765484	348406.498262455	327438.719593079	258767.379014051	255019.394089079	200620.345367399	301733.469623303	277192.239601406	317453.159865103	255020.230621456	193693.581596918	182109.625717795	138110.098649747	235445.979996219	244606.309670326	146117.949677469	153662.312399335	315332.771632406	250664.371986073	258190.661974793	311663.412536923	149582.054419658	234940.46357835	124503.968059212	254374.459738121	255539.936111598	155027.922638495	132210.651609784	221148.07388421	226514.225420666	224066.519695018	179836.152389741	265835.521497551	208300.289852905	234552.031128907	257091.492194149	275491.235494224	284132.384813384	134219.803280869	291894.583039905	222961.261507177	180647.764621535	317275.390353195	319601.29576684	180527.759500748	260243.181248926	255606.40830091	164085.698971173	297725.205750048	134674.075118024	273208.367710587	276340.356382973	143011.71266057	201104.54819914	307138.939216463	121331.352470393	255050.741723271	395667.051759541	148690.755204353	152416.576595667	333273.331464895	217937.875195187	251969.221608393	259970.526607223	8092.196856	4273.110473	4276.451534	4773.133341	239102.965771375	249737.535463927	347760.091149241	347648.834047334	216097.44656382	216623.144970889
AMP	65743.6303002343	nan	nan	nan	nan	219310.371858682	221941.568249349	278620.55775769	285939.435202853	58596.2440029089	52188.6543384501	36732.5094693164	9724.01407325495	407865.956222061	13503.7720740734	15756.1755265169	43515.5688790512	27433.066632809	86523.0056711609	22699.9504037246	63493.5261173109	24507.0195709482	24646.1068805305	17228.8970877106	25016.9077269625	410118.577288926	25584.377649069	63105.6778590694	58724.4115228164	238539.339459799	66566.699088239	67338.3084546234	20698.0303614716	20768.8188271667	131398.708714814	96119.5915663199	25848.0017357741	22551.1954182398	48361.8693186689	14380.0127674468	13980.9008752639	60785.3737835697	81200.800206778	58978.3531433236	87716.898678837	41600.0160487727	39751.1814380826	32945.636000517	57850.4839273884	25257.8606094811	55323.7781002659	62243.6759956543	62699.6330270976	43928.0495180895	33145.8042025211	558059.031087643	78258.1302702301	55240.9022021547	42622.485077485	93037.7795879775	56270.1586355033	26583.7940078889	64895.0877230292	78294.2846522565	56343.4645125337	16137.7296415429	71992.5338480544	67535.6866093748	175382.891990276	65514.3644730234	nan	nan	nan	nan	253556.214687163	244612.156839269	301817.930518502	327695.612236768	151024.492141868	136101.406778375
FA(23:0)	26987.4456430953	nan	nan	nan	nan	29110.2721518066	27723.8619614919	29033.5177660379	25145.916773222	28600.3831269991	27745.170952778	18000.806344347	25941.0267679326	36089.0306495799	28798.5773275595	27868.1831494725	27008.7075205158	18389.0728095764	35145.3619502632	28205.3890122054	29079.2494125493	33443.4011644861	18075.7115154565	27450.0312678655	28362.4368305056	27015.2599110915	35813.7348923976	32983.4455722806	27933.4845794307	22142.1778524702	29293.0545332992	26481.4234694233	32492.2525707259	33685.9467034469	18389.7827116975	30051.9663040482	26081.1101328319	30302.9279130542	25645.7796156778	28783.6198885222	24639.69909889	26850.2225444938	25667.9411939048	22429.9394005155	29524.3714583169	29673.6664630501	29825.3229267486	29854.856556273	27703.7293850099	33671.6066792922	21921.9001192187	25506.2400740484	29708.5087310927	31647.6845795742	30642.0136053926	32185.4616764627	28151.3765022348	25770.6769932638	32438.6256753856	28425.2280442307	20048.7223617419	30569.8089509854	28959.7576554038	25609.7861951859	33154.4610314451	36126.5945854565	18617.4281411892	26473.6295965855	28618.1255758665	28825.8571187886	nan	nan	nan	nan	26138.011704871	27732.9184210502	28487.9837517303	26922.8944754217	63051.0592689951	60381.9358597194
FA(24:1)	2221901.48462719	17271.67829	10057.81423	7763.682864	6273.276493	1911757.0808401	1999300.72440752	2618520.48909325	2425774.37037204	2706553.80565427	2716869.10346013	2394412.39296318	3665728.51935934	3768593.4584011	3621760.40888956	2669158.49331095	1537534.90132706	1474034.49485632	1696669.84226594	2252202.63407478	2768280.03861252	1818693.36960965	1691792.39355699	4820624.37657677	3397194.56618424	2502583.74320253	4464928.20522791	2268439.2558904	2864115.33633594	1260218.58694027	2725033.45492112	2812976.47530899	2062371.16004119	2079274.19365987	1893013.64395099	2276207.95002897	2990388.4789024	1884425.17057691	3253885.13233457	2536150.55989976	2887857.78373676	2752840.94112187	3172829.13885836	2498458.10820728	1433693.08256284	2999890.18506657	2549319.09939514	2134225.35808407	3491565.11218023	4497886.03426372	2142449.18895218	2772321.98444227	2769282.81033252	1777116.83591168	3701773.13723159	1573682.31443227	3127683.57436248	3773473.74678379	1116418.48350644	1808464.52046978	2920690.78387356	1264729.36442424	2769159.8272557	4705154.40248986	1994333.9856784	1552809.6738346	3358507.05712814	2763150.96312159	2641696.10536194	2693684.30880954	4882.349964	nan	nan	nan	1966235.54242104	2041490.9504881	2300636.85545966	2440846.27861073	1131480.53853663	1186042.80880595
FA(24:0)	446567.295043219	25738.54673	19415.60626	18737.06992	12899.94981	713176.066342767	737241.647145111	1026680.34549787	1030335.43013004	453133.098814776	445969.753473221	609579.413632857	958475.319483367	468589.824746409	1046517.36764155	636906.855635524	414480.622705258	525888.821250557	217623.424943064	574148.468713661	447484.840197418	148671.102249846	516192.120732471	686042.697550779	425042.650544958	672780.535310729	489818.74863998	276835.615451812	609084.292516402	214754.561325381	444000.789913642	472578.144738762	244861.315093914	205578.873870894	491610.655075707	483872.392165879	569080.65912597	285047.061171037	372800.253776699	681132.556363135	658720.742150023	462458.940767034	774178.440307771	651850.252272322	261712.643578905	670980.830185402	521736.145575636	493016.459257969	746231.100876054	500497.380884822	253823.766258314	469362.077086978	453069.136531374	211230.756181897	394115.810064786	240830.472351547	397607.239798425	913823.665495449	181919.891896764	257767.329803485	931277.987696465	197055.590631738	458835.442660564	923257.472122067	210634.928691864	202218.20432359	991550.787325454	287354.069638058	442493.639625351	453188.983939814	16143.82681	4911.529014	5147.233785	7298.138137	790577.130106992	774249.464366413	1183984.26181252	1084262.353074	369249.352551035	377772.886262794
lithocholate	99368.6913990681	nan	nan	nan	nan	38076.4433833029	17876.5941144364	30629.5402475587	57840.2524288292	108900.187096241	110734.261625744	45649.3473897215	33506.0178334263	229911.348850439	45486.3647900803	38901.1442869353	31900.0776973695	29148.6214936336	93798.8537880138	40588.0778454479	110933.008409684	126190.847161057	18979.3105573694	114289.093514981	381755.569372907	37093.6222402464	291097.071957903	123982.650857636	73902.6023446555	127571.541990237	113534.906172718	112998.037944429	115689.953423017	93104.3786911426	28309.682036474	31530.7489116967	53168.1158511487	71681.075857568	93515.7330112659	40543.0823488521	44366.9981091564	112347.992702477	55233.759860721	30915.3590640461	94115.3217196727	42178.4675228319	26157.3142832707	26895.655207464	18565.6308204326	264941.213999069	42482.942654835	115954.386379003	117617.946414246	141590.860268091	167252.216831563	85825.6430937583	104138.674484571	46443.8418234349	76808.7103440957	90558.5406729541	50989.6235934664	114380.473554944	107418.193612082	45566.1823293446	111367.260586295	170037.637888887	34651.1466285715	142499.541860882	140680.941345021	117464.43527649	nan	nan	nan	nan	17639.4837261593	14081.5732744558	27866.6275432617	30817.6237909404	207704.347953282	228173.463636498
sphingosine-1P (C18)	806902.186038209	123395.0468	76343.61552	56387.31205	47518.18448	1592990.91689885	1633874.00010171	1439556.35788651	1542958.44129301	896824.283806525	833972.20148355	1617390.023876	1612773.01138864	2103759.69816367	1507760.34332326	1770311.1808521	1674269.29139912	1151894.77097688	1748924.3761289	1427336.34531329	1098469.9572251	2083481.09508936	1212816.6271651	1694074.16314632	1601534.04697955	1796840.62210179	1948062.80876913	2622972.76270882	1973179.11154256	4272789.7431836	1090591.21489085	1083621.31690553	1311299.0166218	1507683.79848032	5195619.85511991	1700271.47461322	1726828.87152007	1717589.37488099	2531141.61574126	1392646.31357479	1576917.14864569	990033.960973748	1988570.87311313	1793679.53788081	2159262.83036595	1921842.48377467	1612469.168162	1508524.5684621	3076316.97900123	1653216.3392047	1766409.03315512	1022536.48962122	1017492.2992851	2136059.02008556	1946759.8048086	1707065.9405693	1891914.69596855	1875816.79595232	5121234.30344601	2106967.23302098	1688026.6156157	1941916.48363364	1110687.24404645	1309114.51187786	2329219.36539326	1800771.59037383	2793860.69635793	2056182.37173853	2585271.04071619	922103.643186053	72982.46438	43858.29233	31823.81611	25210.68165	1494587.07713529	1362896.10425945	1515216.68453529	1345286.69981054	1457384.11467679	1233853.96044344
hyodeoxycholate	3485443.00286601	nan	nan	nan	nan	225352.248203443	223498.336598948	444365.064139472	432011.675264292	3465190.58817795	3483885.36203328	420195.929911013	552429.145530451	16861736.9265105	320924.973958301	5495413.36258148	271558.842890515	442660.94760165	933943.731702975	584655.134510558	3548355.97116583	1489461.09361391	236017.305315057	4606873.69969088	12858584.4878872	2005604.8448031	11247339.7935636	1046046.90472461	5721862.16643026	618493.300588654	3612037.01971991	3610977.90856113	699668.027091076	1377230.89442436	195553.048857945	275941.631216376	456129.427393683	431163.268944829	4918031.58589823	602510.427385513	3550276.29965252	3552700.05100172	2860054.07026955	541433.248949001	1005010.80710422	2215457.54130882	392953.224337339	622428.699386694	321666.55189162	16460710.0615381	1718816.18898026	3559743.26790401	3554796.79866848	1132691.65612375	4912203.71028095	908965.171805903	4213672.04806827	3669286.07624454	1097718.19125737	460388.920684005	391149.033241546	1798649.46034365	3540499.50092652	1037049.18856488	847584.478515732	1755141.74185252	602779.531607805	5736351.46755297	3507027.41792628	3527582.22870939	nan	nan	nan	nan	220838.454679361	224863.993215256	370984.787553366	408418.538342013	6043729.80506245	6545534.05148782
ursodeoxycholate	102998.428623546	nan	nan	nan	nan	71715.0157221446	69546.424759913	148869.420138776	152370.103983826	103016.223446418	97701.7979307605	46948.7752905999	40023.9546925488	270408.691676753	42997.5620544908	40266.2153725899	36259.1160904937	93841.2449349329	34229.2074324465	70824.2225512327	100459.63848455	111316.497110316	40644.9958284099	30954.2483943235	299354.78154708	65028.226265617	197170.704250513	12612.0162219143	66449.7315552649	9658.22203028795	98426.8676925487	101577.900796814	13213.711219387	29156.2041481786	19751.6350511325	42657.8529260572	46951.4903549505	9245.15359816237	102448.305828836	126318.965453274	29438.0055361672	95009.3185642113	62911.8475012339	108205.269292205	53235.2699607935	282686.176693043	46870.3435461121	38604.3377007268	41453.9465977297	237086.14822198	204116.228806827	103420.0732923	99978.3499044665	32405.2177427742	52914.5624604205	21942.4404971463	60387.684965207	51016.9897954451	20441.3021096605	29418.541728318	39681.3555473701	128351.615365757	101048.907643818	95009.4566574987	16699.5263544018	238671.101534769	25676.5079096244	43232.1861502989	96464.089021632	98857.5810453452	nan	nan	nan	nan	65003.9547672361	71403.4516849618	131693.988152696	141600.693896775	133448.034550584	142917.562612944
chenodeoxycholate	851974.842168997	nan	nan	nan	nan	526271.900267884	549903.343278889	898748.226884587	934843.015531404	1038206.64513772	998607.333021476	183310.066000252	49627.1101576122	2942161.20392004	21157.9228830129	10697.446284052	11421.120627748	397517.067216958	609021.488197184	143316.541235874	1026425.82073237	1323824.18728404	16343.499747844	18532.0364126718	5854754.75649047	246084.977311243	5584552.8718723	43762.3952800649	24895.9463011559	19540.012756225	1152494.59704151	1131324.578082	85010.1713620947	65364.2112797498	2616.05962096591	18533.5130087096	13500.6101649988	34245.9045156851	2683928.42103879	358360.684618915	9592.97595398181	1095079.99377857	11261.6660650034	244135.360605921	716741.371435696	3443957.69321914	12550.0834376393	44184.5247903211	22999.4639037904	11064473.1694136	2921674.8346583	1128517.54205153	1090740.32932228	177285.356329741	99119.4011955263	55911.849699317	411511.087990363	13927.3936222046	126045.003633036	475054.593621672	60309.9560455853	2379325.12845811	1170515.0823661	30050.8153772622	196983.877519753	3578178.38127691	60069.4064348756	15284.6137562006	1050551.71754531	1027852.41587329	nan	nan	nan	nan	521550.483363607	545576.746367374	813517.462538287	883758.642079499	4895224.69763638	5199258.90893601
deoxycholate	1397705.93263069	nan	nan	nan	nan	360943.387834445	413098.225307398	909731.192393316	948587.017062877	1672437.88092279	1444974.77486976	1756656.59667688	1474431.33392897	3849777.77550252	578591.317252491	1539763.43970661	665991.262398293	1119394.53067918	1271735.48672525	1385083.49082997	1765981.06277175	2117367.74616819	613471.098430639	1310281.4503679	3365152.14821366	1571353.8806558	3403771.75051602	1377174.76465249	2106103.41302931	2126423.82674722	1731038.81172737	1810765.58237319	594759.538748736	2087663.59274922	1288809.79495589	969677.278535703	1815035.95103017	560467.792375476	1520126.05494536	1039270.61331802	1235059.16762105	1614068.89602722	1209593.28252268	1722936.25965509	1344975.674442	3179130.0828586	1250460.73359405	727308.414277241	653982.588431146	4202919.50887323	3752240.24874977	1748713.28285004	1850026.74270752	1754327.64720813	1951483.71970523	1347104.61369042	977741.172920332	1490586.82199689	6142917.01243592	607943.223721046	1490512.69815332	2618854.23692037	1806567.18290042	2265716.8391722	1243033.81308384	4127044.29866944	2671453.47033436	3710139.46655346	4655446.9505154	1785949.66414583	nan	nan	nan	nan	433001.233964257	430809.632116762	967343.127423525	971842.359182324	3429692.71112602	3112125.45214953
cholate	26169.3740286775	nan	nan	nan	nan	38522.6648078909	4755735.66701974	6778752.51163552	7696388.55323052	27801.0247400637	33409.7656975291	2560220.91313321	893480.073800461	22953157.0078044	200585.425987479	23888.9094075505	124048.926208452	1165513.99760595	7963628.63209949	4003072.9263119	30500.6067480538	727961.970571567	43163.7706648244	119185.890658115	5837444.86692445	3407523.2601678	33451289.011797	227709.324724927	40042.2043040282	44358.5806380828	7217998.67842989	6890140.63063102	575713.264572559	516236.537167604	7973.49564638489	161572.086060796	64528.347832343	136669.09833426	5751142.33977524	1302568.4519878	18554.1835548271	6958769.55921213	32982.5511030435	1685016.82673009	9356449.38050172	23026032.5562987	40120.124688605	169485.93471975	244913.782746742	36370040.2357184	25168212.7407462	7018125.94232557	24832.2489776484	7241995.10076673	681346.295693211	628194.15408591	356199.337596363	18453.1748168345	2219403.33819992	4906452.24522423	87970.305556778	28492424.4274709	7071544.44637692	87999.6120469173	2964056.43138747	23914687.8880404	119605.643345651	37349.3500149634	7912006.11224183	36596.7814785811	nan	nan	nan	nan	40324.0898556154	5251109.46132644	8113801.69773757	8042416.82167786	20350807.8454625	21419210.0729653
omega-muricholate	38506.2978413349	nan	nan	nan	nan	34280.3386901439	24854.0654948726	83296.6485794573	82436.0529635189	26307.1326647752	42232.6495805394	16269.563005802	16755.9756466419	24995.0046591259	13020.9313046118	2975.5784972013	13984.5760518201	39576.8903420065	72194.1320089268	13494.1923260061	53202.5453535007	23195.1470039792	7078.24180435694	2950.43463777084	11455.5884807856	26155.287554507	29190.015510117	20418.106395193	7812.73196984656	43141.3218203893	39158.3755100228	65110.348772053	14481.9809451105	116200.059344891	6103.72665375095	43365.8905177931	21695.3432328987	8865.28693116902	6366.50540542682	9715.36126161351	3701.14245762398	41778.9700187759	8945.17621240574	23543.7390468087	87629.0528911526	44932.7270683035	47906.2080830895	7620.07497850821	25084.7622030807	58035.3658378191	53375.2552723234	39418.5525072492	70777.0303175847	48479.3232268296	26196.2115748333	53273.1224445347	4911.79032844646	8105.24763668467	25623.6076090681	41517.3974564072	33119.8218029487	282097.334624449	45947.9503310448	61211.4523639556	49616.1537277288	69980.0193260612	19604.7119263607	19393.7708759287	41559.1962737608	43311.5598455435	nan	nan	nan	nan	46166.6828243383	37822.3523140467	130828.297595736	110336.959961202	305306.982101041	245434.207136557
beta-muricholate	628479.33142758	nan	nan	nan	nan	326659.644487594	308176.218375648	932787.487216988	931848.913433972	704424.216130239	719849.407186311	762905.797051364	490016.639828683	859004.96396095	435796.764420014	46710.3719291846	255037.698654212	830222.705336223	599628.151620988	855090.957172529	576140.756282793	1218635.42452191	275174.6292024	47271.8769282414	569400.638054673	722228.232225013	1078209.16037709	494163.348567334	195732.474695287	259295.452837689	642619.068594789	639070.098994472	247484.139406113	813258.785351918	239463.760998896	660814.583780204	567732.365026205	201649.273719973	303479.629561839	689665.095616756	32887.3666153036	682522.313739759	298867.836643351	753898.123985768	807095.624201166	4324179.9051109	481398.62823864	300786.514928629	523191.49731017	1362088.63523532	2123526.4220215	639263.94464891	706032.186758864	584722.03045415	255965.577179882	336833.536764773	83480.1979987607	160801.365961764	421281.351315561	434817.592191817	320704.218623541	1392492.12441466	589790.814572314	359459.131552621	542132.174215124	3111817.14201057	240926.642151804	167878.849259562	618879.88511451	697208.524892939	nan	nan	nan	nan	330214.722400996	344501.117201169	1002042.16552453	967695.340100565	1483364.23687214	1480882.71953523
alpha-muricholate	2356114.7381848	nan	nan	nan	nan	892913.089631856	956106.218970954	1978308.82576944	2036429.28821034	2308331.54159716	2344742.5696335	1600264.25593781	1682217.86784407	1509003.04739557	1413675.62999791	100910.383791416	1435264.7133938	1426929.83889998	2251491.55206817	1141751.19288996	2371264.48768061	3929410.10033454	655615.698173392	70117.1331000842	523147.663871291	1391585.49538643	2524864.3455871	2196735.24956213	328691.491547818	1318408.65219231	2258093.42023209	2287300.04655331	1163112.19300671	3529963.24690647	769610.818918798	1978333.38501093	1623690.88415323	882022.153661435	155699.867239487	1477912.88016496	53513.7912822451	2287626.03685147	674890.346640597	1686848.52521666	2104294.60394089	3662404.30371134	1923520.77159894	1232675.73731574	2208978.47160083	3376912.6258058	5029842.73940299	2241345.64122601	2284751.46908307	1541379.40658572	407796.311519259	1024843.462639	93818.6348995317	434006.022108153	1775017.2032773	1068271.75664421	1499817.4342351	2965337.34137186	2176432.62335861	1438662.23210455	2109494.82711479	4607334.60799273	738186.635507382	247164.780252093	2240358.97373842	2250997.41565865	nan	nan	nan	nan	877275.291522426	933966.187363231	1678579.19696068	1868934.18612371	3913222.38115135	4262241.70639231
alpha-tocopherol	13537.0809147074	nan	nan	nan	nan	26604.8764518323	37776.1213098599	39889.5803893649	33406.4393984748	19560.7365323319	19332.1524429358	20971.9688354298	17085.9990401697	62972.7811794974	21904.6685006184	24471.2648020263	25672.5838257721	19729.4723093001	63670.5898461343	26842.2851910169	17274.9446960637	90279.4015244217	22358.3380923474	59563.6517482625	73681.3231400413	18476.9109936802	72162.9021297099	50168.3039553407	27166.4062584824	50113.531636066	18240.759605195	20075.888614532	47624.5624882176	95446.6468504715	15110.643755901	20175.7710256936	20750.120196569	58256.9356435745	104318.762745548	17333.0116501681	25252.996988603	21926.5059556957	22269.7600725748	14807.8999855866	50604.4464335015	41487.8652084842	26588.6770450235	14680.2695552923	20173.4786606942	74681.175981536	57781.8051259645	17577.354358543	16330.2881223225	78879.1966037089	121469.766976151	49264.3692042748	111439.046779633	24751.1773050099	67757.8738793883	87582.4079510612	18117.0445620326	60865.1681615997	17592.7277218775	9254.52559499882	74929.9154357836	97818.594487314	24877.1243988773	110383.922005852	15688.8239410127	21497.0470587269	nan	nan	nan	nan	36345.7370278328	28801.6632250103	43964.0453762373	25982.9286940891	36374.9221768487	28549.8520895691
glycochenodeoxycholate	519037.103753384	nan	nan	nan	nan	41481.101267756	33787.1096992486	158834.261609538	154966.009663018	486676.325135047	494554.531695301	545910.21800055	86667.6817532907	3001180.14418783	33185.3062366343	32200.5854118858	62370.9944818833	73831.6251027644	304188.409533094	114115.064652925	511931.314620711	687887.021040986	49355.1360973458	130921.213642728	1053049.09986307	58036.2976550292	2702722.60216719	867454.998264601	105939.830560881	580531.630355779	510385.843097382	508889.401329379	527377.075669083	598659.417427713	24405.0630135996	65421.0385113996	83136.5086407997	759677.91980601	372707.072092613	43203.9539123281	57624.2409441994	522878.154380178	51258.2512687718	168859.440444907	1035902.08930249	188401.377538208	32440.0237643109	139187.828759654	253510.297038851	1630597.86133434	733061.172676792	511376.771528651	508952.181913551	881713.943868013	634680.054894512	164039.24308196	330191.953776887	44844.2312254837	658707.515424845	606417.284291007	42843.5391122772	2086674.69089501	523082.883278962	66792.934470133	567234.443717842	961267.456384017	35586.2091416952	32961.0546790135	513167.762521574	524113.901333486	11725.49437	nan	nan	nan	28696.308884427	33430.1729639053	143251.935441941	152464.49882712	469960.78256923	518571.946280294
glycodeoxycholate	294103.106070704	nan	nan	nan	nan	53853.0110936005	49115.7916541806	150271.734036826	158626.888591411	287354.974553516	289593.545736511	1861130.0261937	453129.774950143	1537528.9483717	79588.5305221433	90539.6158701714	140086.978312824	138477.157944915	210574.898762681	125451.277025619	287770.959928578	183115.834021214	37322.5951018891	74363.5120185289	289298.008045395	187073.119102598	1223537.44812769	175775.3742618	197090.712263297	76824.7440484281	299263.719595732	298641.571297525	86822.4623598446	311912.379667071	32351.479762927	374659.157578893	270800.635347649	85892.5949697164	63584.2582658265	50975.8015088927	113832.811488146	302620.954954722	104707.070332398	277207.254641772	404719.325638345	290751.653698643	90501.7698501666	379059.986691875	797605.68722069	513437.30821693	342433.919206667	293701.422132042	304465.825113152	290563.857723057	244565.762125763	113514.720194422	104571.776281284	103376.442233368	224757.348879425	91358.5590095167	53152.9666884523	461198.962237712	307626.523813819	167950.143708098	95936.5479193834	349346.843605841	43811.1079874279	62357.574661692	298281.367523362	302014.920484851	7082.501982	3505.371072	nan	nan	47770.6140071055	47327.5868291606	142915.859534763	155312.25976617	139896.160657767	142737.466945042
glycoursodeoxycholate	648037.644835671	nan	nan	nan	nan	7908.29896331904	11527.5706281155	26787.8754574961	25482.9013981691	619211.084011677	606469.380769266	170324.862965184	50257.2347393383	10777480.6357273	7431.98301571344	196891.533648087	23094.4484737081	16666.193511191	107376.493832751	35305.2043688789	644667.724304879	316313.992839863	4430.64358084832	468623.9661089	2244149.94125752	199751.68932798	5359068.42501866	270779.616547819	329581.706308679	286260.885391548	640396.898047356	652483.262616173	214059.865369666	274594.862379579	6944.41480936147	28237.0785819518	28003.4103800875	246194.535635242	1266352.7550588	12157.2620590754	238362.588945105	644721.324527224	120601.537861113	59951.7621224247	258323.508518521	153835.623843559	5432.76222656173	107476.858213069	100151.352735861	3962721.87524172	247493.20223049	640368.903669544	627053.456208551	222802.421347812	1140005.98864617	64539.1219837002	757428.29640444	120421.692970156	356036.99936831	133606.290324701	3559.67235649446	343254.574481376	637677.852215497	12118.1906703405	182578.289610466	215034.697015045	15442.4003007261	113035.504526325	646531.631550724	643411.395355268	nan	nan	nan	nan	10608.260662349	10429.7598601301	24613.3201225409	29734.9318115713	1098199.0690261	1178475.06405742
glycohyodeoxycholate	647876.473997435	nan	nan	nan	nan	6261.20098996654	11447.4914014949	26552.9459179552	25773.5748460708	619329.209410898	629165.566776181	167405.166652665	61095.066615744	10700722.9914634	12333.0025886767	194033.122563701	27870.198749353	19267.2992704791	113407.793059811	37737.6078386235	632975.20880094	309674.167790964	8306.781790174	463631.944391782	2213436.47409411	199820.490839657	5271131.39667064	263943.503351255	331500.944802193	286980.957542836	639071.154965076	633616.943325623	211260.589628223	271880.579478967	11050.9586600584	28882.0367385107	27639.5843787419	244982.822071455	1259810.658536	13637.6510917106	240989.579914068	644501.325724002	123864.179173227	57456.4539004752	259168.362216406	161171.136039526	11558.0997416234	109337.869907994	101417.067768991	3899968.01816676	241065.851989706	641264.154310757	628973.356101827	214516.412886427	1130276.31026624	64624.5454328372	743856.413198006	125782.139573791	347878.175761349	132140.275995352	11130.9293216126	329935.505263946	624963.039528346	16623.839180421	174667.501433011	203369.965443336	16663.4088174099	119795.728940473	646120.310190865	643539.872290218	nan	nan	nan	nan	7075.54872174426	8588.70821430195	23148.0311438823	29299.004578229	1098199.0690261	1190195.48729364
glycocholate	10738756.4719468	nan	nan	nan	nan	674776.809156397	684572.616099219	3262460.14961464	3512488.92624134	11132253.182819	11102761.0332374	14369428.863802	4331796.0756181	31377343.9080623	855435.000444189	819654.901539356	5571653.47911229	3028642.23500057	7083459.28721954	3344358.53240587	11123288.5666681	16903378.7182024	4289131.6997636	7263472.6845275	26801876.0019596	1903619.11897238	30769791.9898096	21258664.5198226	1223234.36719384	22900312.223706	11275586.5897736	11170888.8574283	14902975.7623577	23295165.3553623	665832.84779781	2595985.765272	2490309.68712188	20856175.2579655	13221572.6975877	1283179.81367945	734659.327915926	11194199.6681289	831414.263971362	14281663.9636053	18385715.2074478	6522169.46222798	702764.238902921	8066956.37035336	10926592.5404766	20730283.2900083	27610698.9414092	11187210.3418069	11305985.6971672	17795621.0598963	8167660.86833991	4249141.99007692	9795589.51801264	1634211.27602435	29930056.7411238	14159953.5088461	449238.369735856	28971803.4057359	11369839.7752854	746303.401687213	15131053.3731355	15780646.5202146	525696.269718587	569769.010629898	11381042.8131129	11299896.4727889	nan	nan	nan	nan	765685.073609367	739091.412879557	3511668.2464126	3439444.82802212	2739986.29844618	3247613.25576939
glycohyocholate	10731264.6436774	nan	nan	nan	nan	675467.91414942	688673.330852234	3283354.40047087	3588142.00694288	11067072.677809	11022583.5071104	14335771.2205829	4345686.06613655	31356799.4046723	873696.023732801	822927.752328706	5526022.16274192	3028642.23500057	7084119.57624821	3337917.77410699	11073764.3748621	16903472.8665115	4322941.271572	7263456.69955403	26818390.7874561	1907721.57369201	30812377.6958567	21276177.5462197	1222791.37826129	22880516.9507786	11251306.7100387	11146078.1125087	14902975.7623577	23301238.9129732	662522.58118914	2580220.71263419	2490309.68712188	20856175.2579655	13221572.6975877	1283794.67351876	734248.269788522	11144440.3926684	821347.732542002	14281628.6234591	18468986.6547306	6522253.4349259	702764.238902921	8066956.37035336	10915899.7075399	20733527.6957792	27549309.474752	11147259.8303029	11252906.120444	17795621.0598963	8167660.86833991	4256756.38293685	9795589.51801264	1634211.27602435	29930821.689352	14159953.5088461	449731.726115186	28961307.1252395	11349609.0516218	774091.72729518	15136720.0165306	15828827.0139289	528522.429701235	569571.957294041	11324167.4215692	11248639.634006	nan	nan	nan	nan	766233.603727105	739173.979607468	3529313.97491007	3453355.42205269	2837687.34821466	3596692.85336592
taurodeoxycholate	600142.94951596	nan	nan	nan	nan	40166.8858428596	44363.4076556266	171524.392040272	189353.19047506	584315.782430905	506604.45319337	87625.8737451517	183186.343053236	676756.188119543	329746.722576753	202737.191491626	218376.905596864	362524.291254467	538773.562908119	735979.200669901	637292.038648866	937343.992014224	131138.997380097	651237.526981399	2527292.60524993	250867.077924014	2564441.88261698	958842.763633118	313260.442516493	1625333.89741145	629981.382846445	653409.369970815	1221305.79149388	1422253.78630374	165112.212977209	89871.2853574035	54297.1918585403	695170.092569345	641506.639302497	226741.994148595	128881.76938029	583687.554439657	207166.994705443	1013444.69276767	810906.576267884	263851.539062671	75064.6117794155	463329.019669803	303419.692402845	1367547.79969239	2882380.42325804	651699.477835858	651365.390919013	2071262.33970681	838910.555934726	218833.056068156	1374452.22560013	165317.658294457	5149782.9055782	792451.629006287	382702.652710353	1384307.76359517	662420.955010753	329834.199507983	1849507.61185674	1619866.59361148	599989.128329379	549683.039698032	1688131.89304977	632635.034324931	nan	nan	nan	nan	46249.7869375197	44682.0205402387	167748.482055684	175238.798156238	623702.311387313	584236.732782861
taurochenodeoxycholate	18510836.3171193	nan	nan	nan	nan	184604.495977828	160083.620378871	419348.000420647	436590.484765326	17820476.9232332	17960297.2462276	831909.884091037	1050949.27377103	90362798.172929	1203004.0287057	15506736.127975	1202276.81690187	938282.589739398	1246049.17149279	7312672.98239479	18095285.7702158	8232033.61032409	557157.70301212	39106706.450455	80668728.4151708	10232532.5916991	73571929.5619832	5088483.13062851	41892428.5412659	3779445.54651366	18055413.1180424	18313661.6778219	2723139.06609483	5119356.98840677	624199.882999531	702077.765290201	1038719.62446638	2252863.55173655	26599599.9831061	1562937.93371358	17828082.1820705	18079023.9403763	10692198.2823806	3049099.56920093	2527900.89631295	1906902.09411789	911968.844279549	1327691.74337699	423792.525964519	66000867.4007224	7162056.79144696	18206050.3722638	18262558.4362478	13956821.6918507	31170648.3728631	717956.321849534	63196063.2377498	11643845.3987775	4235112.55895085	1734247.966831	1369523.94157115	3422699.78418761	17781534.6577947	1986935.5297691	7173591.31548892	9654483.29992175	2794792.85335166	25507518.610729	18332626.0856689	18423664.8943799	nan	nan	nan	nan	180241.118550534	192362.638774179	391866.075609932	429689.84904668	14347983.3934282	15463656.0352096
tauroursodeoxycholate	543133.307456185	nan	nan	nan	nan	24974.1713764445	24643.7916215743	57410.9392360524	58552.048256546	602227.791970937	606979.394128013	74952.463056946	51181.22232123	3236456.96780637	77472.9632227218	291194.228276112	64171.7819365286	58539.2885996836	98831.6979605993	276669.029752091	601670.457901801	594510.870474754	50800.1097664329	591519.732663999	2415056.71064664	186055.190990324	2719584.00330446	294951.461386882	1002307.37607035	317562.80103354	584564.535693445	620473.649077847	187640.968720366	332305.174398731	41066.5755079078	49968.1113125715	61044.5548688307	142599.912435177	477867.805187675	60703.14575877	352997.413992708	609141.113180703	281573.76595075	164040.895602567	264124.848440953	76790.322151512	48603.7336434707	63372.669076456	71809.3413690025	1673928.93247096	895943.543668165	599374.723814141	536713.320510189	1073521.50377686	900440.949417305	54065.9787552207	1395237.81969374	330291.585962133	283314.674539172	186122.06317007	84641.9207807365	463169.805648402	623080.866306664	94362.8488721735	526411.390623894	1078422.97308432	95876.6258507054	483544.842763222	546052.233009386	593999.553075938	nan	nan	nan	nan	24248.3675825878	22286.214378471	53035.3529507627	53589.6446402803	700048.607175873	734534.778861747
taurohyodeoxycholate	589006.298241169	nan	nan	nan	nan	25231.8875980126	24715.5080032012	57410.9392360524	54072.9465640769	604064.735415468	615721.44989139	74343.526987669	54900.9049507903	3313039.72014843	78005.7024228326	295308.327966899	63676.2983035627	58796.3740692539	111040.69995194	276315.190800985	603684.603624334	594510.870474754	44193.5692232616	588820.573919417	2397021.24324243	186055.190990324	2722545.68878272	289737.07675848	1003924.64001623	319129.823751631	583133.052011143	618710.59693705	199626.08289374	338089.80015136	40530.8419259756	49086.383050298	63626.4714247423	142043.017669402	477576.528098201	62780.1714768989	343470.386221029	609141.113180703	281025.142746285	165143.351304281	264558.705182133	76790.322151512	50977.2033347196	66129.3540782233	71328.5329819919	1677543.79896444	417985.371907298	536263.36197193	536713.320510189	1073521.50377686	900082.458280362	53757.8556868509	1364388.43324344	330862.114882538	275352.848483935	186122.06317007	77299.5915676116	462484.165142596	621038.332193488	95439.3998214696	526900.884988941	1032105.1623906	97395.8423912271	483173.183920127	546052.233009386	593999.553075938	nan	nan	nan	nan	24317.9870501043	22286.214378471	53349.9703994652	53226.6756468649	667693.889722988	729943.340726302
tauro-beta-muricholate	14881942.0924271	nan	nan	nan	nan	1728170.55624423	1852130.38798371	3747763.37392735	4052681.9687087	16484255.0108724	19649626.1088564	3175662.52139661	2891348.89908148	22644688.9346938	15319239.948805	5294754.84528586	10971851.489793	198857605.683702	2827041.6218893	49123134.8422661	15414512.1975413	29030427.9571213	17372478.7240676	217965328.105166	28394990.4581757	5530685.14671648	20416636.8915321	12051331.9277241	27956921.7628399	8895367.19919053	15806277.7309377	15601251.2608866	5696751.09793573	14293237.7173144	6265049.21781602	4859326.85957154	4461417.16379062	122191579.292643	7928579.49614845	9566477.19612644	7123078.73906007	15657819.2871771	6738402.42608469	32845222.6828457	175252679.445411	6359490.15859256	5328687.70069236	4222690.44593679	3742921.77487941	16325346.6767862	27826999.4547756	15684684.9451042	16336426.1119745	55552159.8071727	10896019.1357936	1185588.16235097	609266945.112459	7852419.36018702	11648703.192584	9317937.84772005	26717174.5034347	15955541.109641	15528041.8790817	12607367.8175051	25271324.9861998	40451523.2374132	15612190.3904281	5062194.10899355	17169181.5727693	16194670.1649242	nan	nan	nan	nan	2003702.16782364	2238263.4724599	4607343.82798371	4631385.33008291	15601654.0445174	14711547.76128
taurohyocoholate	23969110.8539693	nan	nan	nan	nan	1936506.23541627	1985761.74010265	4549451.45926272	4673320.88057445	23467335.7535881	24020844.2292095	3450345.99039022	2805324.97233586	35779073.943977	15098019.5796351	5506451.87489395	10901630.3157511	11366815.4852657	2825032.60360944	49312056.1540674	24606554.4847229	26893006.3739634	18024475.3662978	14253197.6896741	36545947.3886061	5977406.17519107	24307256.6770547	11890807.998929	29166776.9202101	9275376.54688209	22874438.6966738	23645183.4135991	4923481.22720192	12355067.0342613	7263491.93425835	4322132.38686041	4493988.46450524	6168479.03108237	7562157.34232575	9362163.80568646	7305788.98495684	23245410.3101249	7049458.33701533	34182710.975391	9020774.40050688	5720674.15789877	5168364.15513015	4231435.25863612	3357994.32415684	19987454.7272092	25225001.8345836	23236301.2841059	23426867.5708042	40360459.4101282	11232591.828418	1130858.16221959	27968619.8470584	7134125.82450755	10572693.3540388	8146990.13533329	22640090.0768734	18341987.5113142	22695565.2227702	15963954.1914373	23802280.3772706	33899461.1783945	15399596.1467739	5249931.92443054	23951288.8913406	24155132.3007541	nan	nan	nan	nan	1855541.70739951	2028487.61744528	4033121.53903846	4494052.72332988	10098000.5957993	10923891.3054176
taurocholate	52275.01158187	6132.621099	3318.354514	3337.749165	2475.683836	4975.51839270872	5728.80195027066	14683.0698174971	18479.6614441833	36146.1476603361	32661.545438595	7313.10972692231	10320.3871307955	35446.4609576143	35273.156392301	7915.12284553885	30120.1948360183	74639.1429861443	56422.946020811	40969.6949836826	63121.6569832705	84181.3452989817	17829.5629118508	8272.12775893496	76586.6388487614	15797.0055201554	74272.3465842114	70114.665265997	10950.8820424233	182090.869983282	66882.1007771155	70646.9329284801	49013.2785881166	116983.228660938	19983.6131919968	29954.8139169317	8409.63842804014	41176.4462937924	19964.8975666339	9718.72884428433	6144.24578398478	56559.923632735	7130.41290921101	92592.5719002159	111603.758672918	13080.3441847562	29955.8651189398	8375.68510221792	44100.7181097845	91551.2510119786	98441.2631037864	61742.6094725345	62084.8114344395	453725.213035991	133452.611433837	21284.9577569542	36951.5853473875	12106.0077653829	553794.448133862	59216.3499663473	61309.3695816987	599193.573027385	69240.7942733041	54834.6293982944	404856.160267575	243047.093981703	80391.9387103378	24821.6810354608	176231.54994728	66679.2311777862	3996.30255	2964.611736	2287.363778	2047.592836	9954.83322178045	8457.99152470736	20512.5206153629	21432.0657949338	87409.3892875587	97989.2016473893
tauro-alpha-muricholate + tauro-beta-muricholiate	28980276.7784211	46207.67708	15758.54261	nan	nan	2599495.06292741	2666464.84032902	7638035.62926997	7774766.64427595	30351190.332293	30305621.2323299	8072105.3674092	5269331.7211219	47406578.402051	21514445.9239516	7072611.2184299	16026789.2341848	16550639.7465833	6908046.04252681	72098343.0341914	30715195.5602781	49183475.7573705	27214814.8777054	24190037.6978137	61351736.6707882	8821663.4232988	55674118.9545816	29544262.3551002	39800165.20847	22671592.787172	30532179.2263998	30340231.5965594	16202372.2461349	28638709.0997095	10554201.0135541	7671359.01215309	8436621.0510671	17648487.4752368	18743508.7166303	14206634.4796766	11667971.0724409	30562707.5336435	11138934.4339597	50291018.9361505	22757816.5466761	9593393.14404692	9259885.29719395	7533788.12847069	6124650.59990585	44027203.8486743	51763409.4597867	30548741.8275195	30911727.0692346	92715185.1470656	26159312.0369622	3193247.34504834	48593616.0230325	11502903.9025884	27563592.8431445	19862735.9913801	33858814.3419342	39426168.2129998	29843407.7631427	19181762.3569847	52127223.0153762	72986957.3389825	25893052.2113877	10629894.1823055	30878739.9113525	30818884.0390035	nan	nan	13154.92218	8274.182581	2832958.42110403	2917568.39413092	7942859.12961933	7968287.27897985	18961894.9477737	18963810.9245743
tauro-alpha-muricholate	14593824.2390595	nan	nan	nan	nan	865804.989061359	883146.490959413	3420015.28147776	3517961.41625161	14430378.9430601	13918784.7532258	3644748.9066523	1807741.31940589	27129261.797794	2721313.04055792	1763575.01072609	3245511.3449842	2938869.28824529	3436983.01698373	14111083.0476947	14412062.4300704	17374940.720248	4686980.86591239	9883935.55736888	37384201.0410759	2483455.50426341	39834929.5251961	13307438.2762905	8752132.14987247	10673730.3941851	16093042.3625894	16066441.8938937	8640821.33856655	12246931.2802076	2191461.71368165	1838632.28560545	3060876.85333682	8370426.84521486	9642166.16293985	3429778.6346199	3434029.37012455	15127390.7760322	3299786.82041848	9647630.05659301	10883137.3339654	2716089.90905157	2670771.09032538	2477808.79482115	2014579.25025908	31476072.9253833	22729104.4481843	15263528.1124762	15096977.5724395	32891295.7463032	13935195.4893944	1580666.84468567	26614065.8654402	3045730.88513757	11686143.7928231	7409412.24157716	6524554.01835652	19076933.94509	16555725.093307	4192143.06894226	21904425.3581886	31683808.7102144	4256063.11166628	4590260.01221915	14565305.7673249	14533282.2541617	nan	nan	nan	nan	916218.768526903	1012054.07839548	3267982.36470835	3502232.82645996	8828468.81344194	9723370.36853744
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	formula	mz	neutral_mass	refmet_name	rt
lactate	C3 H6 O3	89.024424	90.0317	Lactic acid	1.1
2-hydroxybutyrate	C4 H8 O3	103.040124	104.0474	2-Hydroxybutyric acid	1.87
3-hydroxybutyrate	C4 H8 O3	103.040224	104.0475	3-Hydroxybutyric acid	2.14
serine	C3 H7 N O3	104.035524	105.0428	Serine	0.61
maleate	C4 H4 O4	115.004224	116.0115	Maleic acid	0.78
succinate	C4 H6 O4	117.018924	118.0262	Succinic acid	1.51
threonine	C4 H9 N O3	118.050324	119.0576	Threonine	0.62
taurine	C2 H7 N O3 S	124.007324	125.0146	Taurine	0.63
ketoleucine	C6 H10 O3	129.055624	130.0629	Ketoleucine	4.49
aspartate	C4 H7 N O4	132.030524	133.0378	Aspartic acid	0.74
malate	C4 H6 O5	133.014624	134.0219	Malic acid	0.87
phenylacetate	C8 H8 O2	135.044824	136.0521	Phenylacetic acid	4.05
glutamine	C5 H10 N2 O3	145.061824	146.0691	Glutamine	0.63
N-methylaspartate	C5 H9 N O4	146.046024	147.0533	N-Methyl-D-aspartic acid	0.94
glutamate	C5 H9 N O4	146.046224	147.0535	Glutamic acid	0.64
methyl-3-hydroxybenzoate	C8 H8 O3	151.039224	152.0465	Methyl 3-hydroxybenzoate	4.92
histidine	C6 H9 N3 O2	154.062024	155.0693	Histidine	0.61
FA(8:0-OH)	C8 H16 O3	159.101024	160.1083	Hydroxyoctanoic acid	7.19
S-allylcysteine	C6 H11 N O2 S	160.043724	161.051	S-Allylcysteine	2.4
phenylalanine	C9 H11 N O2	164.065124	165.0724	Phenylalanine	2.92
urate	C5 H4 N4 O3	167.021124	168.0284	Uric acid	1.26
FA(10:0)	C10 H20 O2	171.138224	172.1455	Capric acid	9.83
cis-aconitate	C6 H6 O6	173.008224	174.0155	cis-Aconitic acid	1.25
FA(8:0-COOH)	C8 H14 O4	173.080624	174.0879	Suberic acid	5.84
tyrosine	C9 H11 N O3	180.057824	181.0651	Tyrosine	1.67
hydroxyphenyllactic acid	C9 H10 O4	181.050424	182.0577	Hydroxyphenyllactic acid	3.93
FA(9:0-COOH)	C9 H16 O4	187.095824	188.1031	Azelaic acid	6.7
FA(10:0-OH)	C10 H20 O3	187.133424	188.1407	Hydroxydecanoic acid	9.12
hydroxyindole acetate	C10 H9 N O3	190.050624	191.0579	5-Hydroxyindoleacetic acid	4.99
citrate	C6 H8 O7	191.019924	192.0272	Citric acid	1.05
FA(12:1)	C12 H22 O2	197.153024	198.1603	Dodecenoic acid	10.35
FA(12:0)	C12 H24 O2	199.170324	200.1776	Lauric acid	10.74
FA(10:0-COOH)	C10 H18 O4	201.111624	202.1189	Sebacic acid	7.48
tryptophan	C11 H12 N2 O2	203.082224	204.0895	Tryptophan	3.6
indole lactate	C11 H11 N O3	204.060624	205.0679	Indolelactic acid	5.49
FA(11:0-COOH)	C11 H20 O4	215.127424	216.1347	Undecanedioic acid	8.16
FA(12:0-OH)	C12 H24 O3	215.164624	216.1719	Hydroxydodecanoic acid	9.82
FA(14:2)	C14 H24 O2	223.170424	224.1777	Tetradecadienoic acid	10.68
FA(14:1)	C14 H26 O2	225.186524	226.1938	Myristoleic acid	10.99
deoxycytidine	C9 H13 N3 O4	226.086424	227.0937	Deoxycytidine	1.19
FA(14:0)	C14 H28 O2	227.202424	228.2097	Myristic acid	11.25
FA(15:0)	C15 H30 O2	241.217524	242.2248	Pentadecylic acid	11.44
uridine	C9 H12 N2 O6	243.061524	244.0688	Uridine	1.83
FA(14:0-OH)	C14 H28 O3	243.196324	244.2036	Hydroxytetradecanoic acid	10.56
FA(16:1)	C16 H30 O2	253.218224	254.2255	Palmitoleic acid	11.36
FA(16:0)	C16 H32 O2	255.233324	256.2406	Palmitic acid	11.64
gamma-glutamylisoleucine	C11 H20 N2 O5	259.129324	260.1366	gamma-Glutamylisoleucine	4.01
gamma-glutamylleucine	C11 H20 N2 O5	259.129524	260.1368	gamma-Glutamylleucine	4.16
FA(17:0)	C17 H34 O2	269.248524	270.2558	Margaric acid	11.82
FA(16:0-OH)	C16 H32 O3	271.228524	272.2358	Hydroxyhexadecanoic acid	11.24
FA(18:4)	C18 H28 O2	275.202124	276.2094	Octadecatetraenoic acid	11.09
FA(18:3)	C18 H30 O2	277.218224	278.2255	Octadecatrienoic acid	11.3
FA(18:2)	C18 H32 O2	279.233724	280.241	Octadecadienoic acid	11.5
FA(18:1)	C18 H34 O2	281.249124	282.2564	Oleic acid	11.73
xanthosine	C10 H12 N4 O6	283.068324	284.0756	Xanthosine	2.82
FA(18:0)	C18 H36 O2	283.264624	284.2719	Stearic acid	12.02
FA(16:0-COOH)	C16 H30 O4	285.205124	286.2124	Heptadecanedioic acid	10.34
edetate	C10 H16 N2 O8	291.084524	292.0918	Edetic acid	0.73
FA(19:1)	C19 H36 O2	295.264324	296.2716	Nonadecenoic acid	11.91
retinoate	C20 H28 O2	299.201924	300.2092	Retinoic acid	11.11
FA(20:5(5Z,8Z,11Z,14Z,17Z)))	C20 H30 O2	301.218424	302.2257	EPA	11.28
FA(20:4)	C20 H32 O2	303.233624	304.2409	Eicosatetraenoic acid	11.48
FA(20:3)	C20 H34 O2	305.248224	306.2555	Eicosatrienoic acid	11.68
FA(20:2)	C20 H36 O2	307.264324	308.2716	Eicosadienoic acid	11.84
FA(20:1)	C20 H38 O2	309.280524	310.2878	Eicosenoic acid	12.09
FA(20:0)	C20 H40 O2	311.295724	312.303	Arachidic acid	12.45
FA(22:6(4Z,7Z,10Z,16Z,19Z))	C22 H32 O2	327.233824	328.2411	DHA	11.46
FA(22:5)	C22 H34 O2	329.248124	330.2554	Docosapentaenoic acid	11.64
FA(22:4)	C22 H36 O2	331.264124	332.2714	Docosatetraenoic acid	11.77
FA(22:3)	C22 H38 O2	333.279324	334.2866	Docosatrienoic acid	11.98
FA(22:0)	C22 H44 O2	339.326824	340.3341	Behenic acid	12.99
AMP	C10 H14 N5 O7 P	346.055024	347.0623	AMP	1.14
FA(23:0)	C23 H46 O2	353.342124	354.3494	Tricosanoic acid	12.93
FA(24:1)	C24 H46 O2	365.343324	366.3506	Tetracosenoic acid	13.07
FA(24:0)	C24 H48 O2	367.358324	368.3656	Lignoceric acid	13.69
lithocholate	C24 H40 O3	375.289324	376.2966	Lithocholic acid	11.1
sphingosine-1P (C18)	C18 H38 N O5 P	378.242024	379.2493	Sphingosine 1-phosphate	10.67
hyodeoxycholate	C24 H40 O4	391.282424	392.2897	Hyodeoxycholic acid	9.98
ursodeoxycholate	C24 H40 O4	391.284024	392.2913	Ursodeoxycholic acid	9.76
chenodeoxycholate	C24 H40 O4	391.284824	392.2921	Chenodeoxycholic acid	10.61
deoxycholate	C24 H40 O4	391.286024	392.2933	Deoxycholic acid	10.67
cholate	C24 H40 O5	407.277124	408.2844	Cholic acid	10.09
omega-muricholate	C24 H40 O5	407.278924	408.2862	omega-Muricholic acid	9.82
beta-muricholate	C24 H40 O5	407.280324	408.2876	beta-Muricholic acid	9.44
alpha-muricholate	C24 H40 O5	407.281024	408.2883	alpha-Muricholic acid	9.37
alpha-tocopherol	C29 H50 O2	429.373224	430.3805	alpha-Tocopherol	13.38
glycochenodeoxycholate	C26 H43 N O5	448.302324	449.3096	Glycochenodeoxycholic acid	10.06
glycodeoxycholate	C26 H43 N O5	448.303024	449.3103	Glycodeoxycholic acid	10.2
glycoursodeoxycholate	C26 H43 N O5	448.306924	449.3142	Glycoursodeoxycholic acid	9.26
glycohyodeoxycholate	C26 H43 N O5	448.306924	449.3142	Glycohyodeoxycholic acid	9.26
glycocholate	C26 H43 N O6	464.302724	465.31	Glycocholic acid	9.56
glycohyocholate	C26 H43 N O6	464.302724	465.31	Glycohyocholic acid	9.56
taurodeoxycholate	C26 H45 N O6 S	498.285624	499.2929	Taurodeoxycholic acid	10.16
taurochenodeoxycholate	C26 H45 N O6 S	498.288224	499.2955	Taurochenodeoxycholic acid	9.91
tauroursodeoxycholate	C26 H45 N O6 S	498.288924	499.2962	Tauroursodeoxycholic acid	9.03
taurohyodeoxycholate	C26 H45 N O6 S	498.289024	499.2963	Taurohyodeoxycholic acid	9.03
tauro-beta-muricholate	C26 H45 N O7 S	514.284024	515.2913	Tauro-beta-muricholic acid	8.9
taurohyocoholate	C26 H45 N O7 S	514.284024	515.2913	Taurohyocholic acid	8.9
taurocholate	C26 H45 N O7 S	514.284424	515.2917	Taurocholic acid	9.64
tauro-alpha-muricholate + tauro-beta-muricholiate	C26 H45 N O7 S	514.284524	515.2918	Tauromuricholic acid	8.89
tauro-alpha-muricholate	C26 H45 N O7 S	514.285424	515.2927	Tauro-alpha-muricholic acid	8.8
METABOLITES_END
#END