#METABOLOMICS WORKBENCH efahy_20230425_000097 DATATRACK_ID:3994 STUDY_ID:ST002679 ANALYSIS_ID:AN004351 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 Liver Powder 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:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-01-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-02 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-03 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-03-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-04 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-04-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-05 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-05-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-06 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-06-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-07 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-07-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-08 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-08-N.zip SUBJECT_SAMPLE_FACTORS - CS00000MP-09 Group:QC-DriftCorrection | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000MP-09-N.zip SUBJECT_SAMPLE_FACTORS - CS00000PB-01 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000PB-01-N.zip SUBJECT_SAMPLE_FACTORS - CS00000PB-02 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000PB-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000PB-03 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000PB-03-N.zip SUBJECT_SAMPLE_FACTORS - CS00000PB-04 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000PB-04-N.zip SUBJECT_SAMPLE_FACTORS - CS00000SB-02 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000SB-02-N.zip SUBJECT_SAMPLE_FACTORS - CS00000SB-03 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000SB-03-N.zip SUBJECT_SAMPLE_FACTORS - CS00000SB-04 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000SB-04-N.zip SUBJECT_SAMPLE_FACTORS - CS00000SB-05 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000SB-05-N.zip SUBJECT_SAMPLE_FACTORS - CS00000SB-06 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS00000SB-06-N.zip SUBJECT_SAMPLE_FACTORS - CS0000OP0-01 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0000OP0-01-N.zip SUBJECT_SAMPLE_FACTORS - CS0000OP0-02 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0000OP0-02-N.zip SUBJECT_SAMPLE_FACTORS - CS0000OP0-03 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0000OP0-03-N.zip SUBJECT_SAMPLE_FACTORS - CS0000OP0-04 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0000OP0-04-N.zip SUBJECT_SAMPLE_FACTORS - CS0000OP0-05 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0000OP0-05-N.zip SUBJECT_SAMPLE_FACTORS - CS0000OP0-06 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0000OP0-06-N.zip SUBJECT_SAMPLE_FACTORS - CS0000OP0-07 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0000OP0-07-N.zip SUBJECT_SAMPLE_FACTORS - CS000QCMP-01 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS000QCMP-01-N.zip SUBJECT_SAMPLE_FACTORS - CS000QCMP-02 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS000QCMP-02-N.zip SUBJECT_SAMPLE_FACTORS - CS000QCMP-03 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS000QCMP-03-N.zip SUBJECT_SAMPLE_FACTORS - CS000QCMP-04 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS000QCMP-04-N.zip SUBJECT_SAMPLE_FACTORS - CS0UMRG01-01 Group:QC-ReCAS | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0UMRG01-01-N.zip SUBJECT_SAMPLE_FACTORS - CS0UMRG01-02 Group:QC-ReCAS | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0UMRG01-02-N.zip SUBJECT_SAMPLE_FACTORS - CS0UMRG01-03 Group:QC-ReCAS | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0UMRG01-03-N.zip SUBJECT_SAMPLE_FACTORS - CS0UMRG01-04 Group:QC-ReCAS | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CS0UMRG01-04-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80010-01 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80010-01-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80010-02 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80010-02-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80010-03 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80010-03-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80010-04 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80010-04-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80011-01 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80011-01-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80011-02 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80011-02-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80011-03 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80011-03-N.zip SUBJECT_SAMPLE_FACTORS - CSMR80011-04 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=20191021-EX00979-A003-IN0028-CSMR80011-04-N.zip SUBJECT_SAMPLE_FACTORS BC49E4EF-E2FE-4269-BAF0-461F768BD95D 90217016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042230-90217016808-N.zip SUBJECT_SAMPLE_FACTORS 0BD282C7-7832-4581-9089-08A32D557034 90218016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042231-90218016808-N.zip SUBJECT_SAMPLE_FACTORS 955498F4-70A0-4D50-A2BA-619A8FED8FEF 90222016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042232-90222016808-N.zip SUBJECT_SAMPLE_FACTORS CFE06932-9314-4BCC-B2D9-73883D5FCDFB 90223016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042233-90223016808-N.zip SUBJECT_SAMPLE_FACTORS 3719CB62-B551-49BE-94A0-E51DFE13D30D 90225016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042234-90225016808-N.zip SUBJECT_SAMPLE_FACTORS F65955CE-E49F-48C7-B861-02A2FDF6F9B8 90227016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042235-90227016808-N.zip SUBJECT_SAMPLE_FACTORS 0559B193-BED3-4170-B045-10A2B6441CB6 90229016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042236-90229016808-N.zip SUBJECT_SAMPLE_FACTORS 90CFE5A4-76FE-4458-A2B1-A66F0B60118E 90232016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042237-90232016808-N.zip SUBJECT_SAMPLE_FACTORS F0D83B29-8EFA-4CDE-B1AA-2358AC220ECF 90237016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042238-90237016808-N.zip SUBJECT_SAMPLE_FACTORS FCE9ABE6-B60B-4934-BAE5-56AF8B11ECEC 90239016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042239-90239016808-N.zip SUBJECT_SAMPLE_FACTORS 1628FB23-6F66-47D4-8D82-63C87726F0FD 90245016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042240-90245016808-N.zip SUBJECT_SAMPLE_FACTORS 69FD4884-786D-4F2A-97B1-6174FBD25D60 90248016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042241-90248016808-N.zip SUBJECT_SAMPLE_FACTORS 0D5071F5-D166-4CF1-BE8B-EB4DF6E04C0E 90251016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042242-90251016808-N.zip SUBJECT_SAMPLE_FACTORS 07AF7369-F082-4CA7-99D5-D973F4A162C9 90252016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042243-90252016808-N.zip SUBJECT_SAMPLE_FACTORS 2479BEE5-2A38-4D09-B15B-B1715F561A9F 90254016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042244-90254016808-N.zip SUBJECT_SAMPLE_FACTORS 0A4A7935-3AF4-463F-84E3-DCF07671509D 90258016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042245-90258016808-N.zip SUBJECT_SAMPLE_FACTORS 04C84D7E-FC8C-422F-AE4B-CAFADB63407B 90259016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042246-90259016808-N.zip SUBJECT_SAMPLE_FACTORS F9BEE1FA-E2DB-4BE4-A79C-99D585D6FD17 90265016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042247-90265016808-N.zip SUBJECT_SAMPLE_FACTORS A77AC89A-1D9E-4516-9DA4-2BE99C8126EF 90266016808 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042248-90266016808-N.zip SUBJECT_SAMPLE_FACTORS 2B969165-1A52-43AA-8FD9-39AFA62F094F 90267016808 Group:Training | Timepoint:8 weeks of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042249-90267016808-N.zip SUBJECT_SAMPLE_FACTORS 22D700B9-EDD0-4BC8-8155-EB9C39417F81 90280016808 Group:Training | Timepoint:4 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042250-90280016808-N.zip SUBJECT_SAMPLE_FACTORS 1CA4210C-3CE6-4A5A-996B-673EBDEB3B81 90281016808 Group:Training | Timepoint:4 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042251-90281016808-N.zip SUBJECT_SAMPLE_FACTORS 9F3E1040-D409-421E-B635-2572DC20ED89 90283016808 Group:Training | Timepoint:4 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042252-90283016808-N.zip SUBJECT_SAMPLE_FACTORS 569A9229-04E8-414A-A195-FE9E8F1B66AB 90289016808 Group:Training | Timepoint:4 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042253-90289016808-N.zip SUBJECT_SAMPLE_FACTORS E4271AF1-899A-4A65-9D8D-BF18CEE3F1CF 90292016808 Group:Training | Timepoint:4 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042254-90292016808-N.zip SUBJECT_SAMPLE_FACTORS 2E37478F-525F-4E5E-A882-EE75FD0CFB29 90406016808 Group:Training | Timepoint:4 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042255-90406016808-N.zip SUBJECT_SAMPLE_FACTORS A9CE3E3D-31A0-4443-8A7F-8FD831D79248 90410016808 Group:Training | Timepoint:4 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042256-90410016808-N.zip SUBJECT_SAMPLE_FACTORS 3D5BC47C-BB3D-45A2-8DB8-D7ADCD51997C 90412016808 Group:Training | Timepoint:4 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042257-90412016808-N.zip SUBJECT_SAMPLE_FACTORS 89D6F615-D17C-4EB9-88EB-A602940FF179 90416016808 Group:Training | Timepoint:4 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042258-90416016808-N.zip SUBJECT_SAMPLE_FACTORS FE012DC0-AF32-4C70-A4D4-F042B8BC4EC6 90420016808 Group:Training | Timepoint:4 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042259-90420016808-N.zip SUBJECT_SAMPLE_FACTORS 6D680EA2-C62B-4A35-8B6E-2ED6A79CB017 90421016808 Group:Training | Timepoint:1 week of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042260-90421016808-N.zip SUBJECT_SAMPLE_FACTORS 53F914B0-FD4F-4340-84A6-48341EAB3798 90422016808 Group:Training | Timepoint:1 week of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042261-90422016808-N.zip SUBJECT_SAMPLE_FACTORS D350D633-8D95-4783-99F2-BB8294D2EC32 90423016808 Group:Training | Timepoint:1 week of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042262-90423016808-N.zip SUBJECT_SAMPLE_FACTORS 0DBFEB04-1B58-43CF-BAFD-9AA9915B67F6 90426016808 Group:Training | Timepoint:1 week of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042263-90426016808-N.zip SUBJECT_SAMPLE_FACTORS 10E282EB-1DBA-406E-BD5D-81027083A01D 90430016808 Group:Training | Timepoint:1 week of training or control time | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042264-90430016808-N.zip SUBJECT_SAMPLE_FACTORS 4E974304-21EB-42E8-A729-A7FB6B406E64 90439016808 Group:Training | Timepoint:2 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042265-90439016808-N.zip SUBJECT_SAMPLE_FACTORS 6527EC12-E7EB-4F17-BF0A-0AC7CD1819A0 90441016808 Group:Training | Timepoint:2 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042266-90441016808-N.zip SUBJECT_SAMPLE_FACTORS AEB1611A-F29E-43F8-B9F3-A2BC4F9EB504 90444016808 Group:Training | Timepoint:2 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042267-90444016808-N.zip SUBJECT_SAMPLE_FACTORS FDA87A8D-3634-4C42-9A1A-0EA03B58BB01 90449016808 Group:Training | Timepoint:2 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042268-90449016808-N.zip SUBJECT_SAMPLE_FACTORS CDCFA3F1-07ED-4737-A36D-15EFEC325AA5 90450016808 Group:Training | Timepoint:2 weeks of training | Sex:Male raw_file=20191021-EX00979-A003-IN0028-S00042269-90450016808-N.zip SUBJECT_SAMPLE_FACTORS B73AB139-7210-4498-9CCF-E1DBE6EBA71C 90559016808 Group:Training | Timepoint:1 week of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042270-90559016808-N.zip SUBJECT_SAMPLE_FACTORS EA5C8932-9325-4DA5-96BB-50CD49CEDD10 90560016808 Group:Training | Timepoint:1 week of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042271-90560016808-N.zip SUBJECT_SAMPLE_FACTORS 0645F621-878C-4C9B-84A6-58862BAA17D9 90564016808 Group:Training | Timepoint:1 week of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042272-90564016808-N.zip SUBJECT_SAMPLE_FACTORS 68083256-8DAA-4185-B446-0CAF600474B5 90567016808 Group:Training | Timepoint:1 week of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042273-90567016808-N.zip SUBJECT_SAMPLE_FACTORS 6A013AA1-4D1E-4B75-B691-6BA22D928E51 90571016808 Group:Training | Timepoint:1 week of training or control time | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042274-90571016808-N.zip SUBJECT_SAMPLE_FACTORS B137E81D-A9DE-4E3A-8E2B-AD6C22920B7E 90576016808 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042275-90576016808-N.zip SUBJECT_SAMPLE_FACTORS DC8B35E8-4AA8-4829-8569-F223D069620C 90578016808 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042276-90578016808-N.zip SUBJECT_SAMPLE_FACTORS 8904857C-2073-4BBA-AC7C-1EC239E5BFF7 90581016808 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042277-90581016808-N.zip SUBJECT_SAMPLE_FACTORS 1F9BD644-303F-43E7-94BE-FF6654306F5E 90585016808 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042278-90585016808-N.zip SUBJECT_SAMPLE_FACTORS 0409BED3-F9FE-4C06-9920-74F5E5CA04A3 90587016808 Group:Training | Timepoint:2 weeks of training | Sex:Female raw_file=20191021-EX00979-A003-IN0028-S00042279-90587016808-N.zip #COLLECTION CO:SAMPLE_TYPE Liver #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 ST002679_AN004351_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 CS00000SB-02 CS00000MP-01 CS00000SB-03 CS00000SB-04 CS00000PB-01 CS00000PB-02 CSMR80010-01 CSMR80010-02 CSMR80011-01 CSMR80011-02 CS0UMRG01-01 CS0UMRG01-02 CS0000OP0-01 CS00000MP-02 CS000QCMP-01 90237016808 90229016808 90283016808 90423016808 90560016808 90564016808 90450016808 90259016808 90258016808 CS0000OP0-02 CS00000MP-03 90449016808 90254016808 90416016808 90251016808 90252016808 90420016808 90292016808 90587016808 90267016808 CS0000OP0-03 CS00000MP-04 CS000QCMP-02 90559016808 90571016808 90280016808 90422016808 90225016808 90426016808 90222016808 90245016808 90444016808 CS0000OP0-04 CS00000MP-05 90217016808 90410016808 90239016808 90227016808 90581016808 90441016808 90223016808 90585016808 90289016808 CS0000OP0-05 CS00000MP-06 CS000QCMP-03 90266016808 90248016808 90412016808 90232016808 90421016808 90439016808 90265016808 90430016808 90281016808 CS0000OP0-06 CS00000MP-07 90406016808 90578016808 90567016808 90218016808 90576016808 CS0000OP0-07 CS000QCMP-04 CS00000MP-08 CS00000PB-03 CS00000PB-04 CS00000SB-05 CS00000SB-06 CSMR80010-03 CSMR80010-04 CSMR80011-03 CSMR80011-04 CS0UMRG01-03 CS0UMRG01-04 CS00000MP-09 lactate 12977 717393.18128726 12604 9710 21901 21167 870618.486238946 874726.907641316 866244.786408464 851819.869448135 1499786.94648704 1529866.27093041 996191.593582951 705172.681014676 720968.636051113 232522.421357235 400690.774694429 629056.872466135 480266.721402584 1092070.70547906 497050.54260224 492169.855723828 860575.879645135 799046.439635755 1035325.1758764 740838.578122415 526784.843708602 782330.073297815 761253.513560167 921679.019015613 509504.806862811 959837.21077424 285993.288307633 495458.900508335 809031.733114074 1014655.84750949 718779.401308681 722710.578038757 1237456.57683741 1064593.33885167 498189.086617427 464122.747422705 331520.534659658 391647.03413273 761262.385173867 605182.873418235 600218.536005057 1051581.71038182 721604.755058738 1015237.35785895 767450.959755966 27522127.7830076 969477.296759465 785879.929572114 753405.35319984 490058.62924689 910530.457477129 605871.293819359 1082642.51331867 717777.930377656 702101.707561833 466996.620210369 496159.855172378 925489.028492074 442292.235587227 912995.062294824 645102.919581765 929255.128814047 402733.785734462 465188.667305334 1072407.27301597 736143.739124457 738884.263185616 694294.094690166 898202.664329103 664462.02183471 1090210.72251203 1093625.0067607 743709.630339843 742768.270811586 27325 31441 13280 15164 908816.488191256 908212.059447201 860549.875505842 914739.694148274 1612361.63869425 1530716.43615782 745865.090559428 2-hydroxybutyrate nan 167752.076016982 nan nan nan nan 278574.127369692 226291.001152191 122992.398228124 123862.687854847 111544.198648788 77981.7687823141 890107.959697048 157232.906474485 158697.302035192 140189.107076831 177681.497996666 174197.055585513 109173.853572435 114439.15387262 127810.158743363 102027.996990843 103639.347430301 115344.028694293 805862.999434135 140000.225895206 114629.598877081 134474.12201344 101000.324798787 251312.786751223 429977.283789995 130156.556527381 143200.921044519 173438.764328175 118273.181586237 895649.31160378 165465.882110707 138844.152347707 149918.77242323 126907.519390004 138203.564750897 151725.541476494 144747.349105751 97989.7579208228 199026.416151698 133522.447726185 102767.843680339 952023.288827137 168379.097421438 325283.765717944 124486.677424393 140364.428635145 216311.00901274 167025.161392843 127201.784369052 193350.106033212 132862.623182702 124976.551675344 743776.690098561 171963.533210838 152983.324253341 183337.880762485 210653.196248674 127292.61690438 125231.350035823 296538.806405598 205001.779181754 132454.767930676 96513.4643151416 123572.667638973 913095.415079185 165654.792410105 152643.583912836 146304.391576506 165690.19504326 116920.172816291 221827.940210093 918431.88821837 137918.634223929 158494.617255073 nan nan nan nan 274414.861161232 241908.432343898 100977.51424444 83514.9851925896 91203.6265095103 99758.2334945159 173983.276976723 3-hydroxybutyrate nan 269274.431274066 nan nan nan nan 259236.835043369 259097.988027004 136370.744489224 130351.342489783 58274.0799167857 58995.6786235775 735953.608361066 257104.98223532 258333.386465132 53019.4547632765 121736.152096465 199291.395569719 133724.699881815 255170.785612528 487314.971543916 136377.752574346 266909.664209728 346116.415858456 773557.734096754 272576.411105107 135404.904322401 326121.568038124 272198.315230202 505108.961802723 587537.787790175 333436.095052668 109956.365330512 565853.920397653 316017.3718703 768984.737662738 278922.026985168 288128.652945743 468770.216676409 359069.194424991 162331.264526493 125373.417053926 136369.086722129 114696.289235136 239142.953297707 375904.594550083 215837.557976521 779892.88527226 284229.356645839 268848.658046015 355841.455206413 71934.3125262092 223999.080746127 388154.167587126 132163.554732357 132201.949087853 345898.220411632 158530.664654271 771554.991848591 277424.235416459 269865.571352754 443018.775489705 332062.737963596 241401.577779093 108155.161468472 226811.499864026 217395.658492026 252247.540959122 118450.979876244 142763.139684477 754410.408907619 273314.002294678 283108.84824396 470242.813519677 540131.716354655 181288.444306123 628761.676471761 730085.01138675 276950.853688064 295475.18127593 nan nan nan nan 266714.552634849 279587.374513475 141991.930138488 147597.615622284 62863.1495571133 62118.8266214472 265238.024780714 serine 3268 41675.9404917298 3181 2708 4075 2200 35104.9773627607 37376.7243518661 25848.1448248951 26686.4139357678 17581.6214018104 12950.376015692 65375.1256671677 40449.8053855953 39605.0869581223 26086.0407200304 31143.1433177761 25344.3397011434 30581.1528944901 53285.180665761 63526.9255353625 27047.3805165279 49863.4907597126 46045.078191001 68777.4952421369 39574.6716008083 27743.9681946597 53300.5238703155 64882.3272838553 49018.9727972827 78228.0627601728 56760.3006704557 19454.8406369661 63714.9378237804 67417.4521655027 64668.9578472404 39896.5752528023 40389.3074578762 55827.0408908196 81354.8299834723 20842.8229619329 36300.0548163196 34912.9121731867 23195.1430213754 42277.2754456172 70840.4980984377 53539.3753457541 67620.1175154031 37298.2403460971 62996.7733611703 52731.631989195 1868409.47267024 34454.2848340815 78431.631346259 43902.5308544465 26888.6202673588 95116.5568230258 28537.80759301 62971.8748673916 39353.7865868964 40669.0523109461 91852.5644290856 38347.8855363537 51717.4400203447 27802.9879184241 28503.1073122549 31344.5743584306 75529.1744659451 27102.2447200027 27488.7784068121 66166.3809518891 42042.1587832712 89448.6930483256 62814.6865592666 67139.7403398412 31584.906811847 39788.4587250512 61522.6321681568 38867.607397046 40443.863546893 3163 4509 5568 5886 37069.5854262987 36161.7431271469 25445.4835688156 26925.6842857817 17113.2803680062 20589.0941553978 39760.8565281094 maleate nan 1955431.6413781 nan nan nan nan 2206271.25084499 3783129.18810442 3389874.87015681 3361636.2550536 181110.64495352 210711.704025885 2634381.82613324 2599246.84637286 2636537.35407564 1952957.65716754 2568305.91265126 2442638.20492445 3070099.88920682 3071599.7562146 2684139.20897766 3780217.20770468 2477362.48543369 1678326.52493841 1096324.06071802 2335360.28239851 2569528.3886423 2067649.90435332 2535373.70755188 2476303.1952967 1502067.75121375 2217623.02865587 3366521.73305955 2352029.38183451 3165634.04322459 3911138.00342893 1900408.09100825 2868513.24205823 2477791.22526041 2713556.06837826 1962431.1212608 3582626.38506659 2797524.68666904 2087938.88257179 3304629.79923241 716640.517447514 2706733.23910189 3401712.40133297 2594685.09833389 2522348.11757975 2285944.52391579 2610830.42254982 2136695.02071805 1894675.00699451 2451145.52977398 2890322.29140032 2709870.40675887 1789571.56758691 2664235.93545225 2175023.77330635 1807532.36657042 1700472.71151423 1972721.082153 3011361.14715684 3163518.15850732 2709032.28716541 2166268.92515818 1799339.97304346 3488862.44017599 2578243.43635198 2401394.21860862 2640655.24692946 2141370.92779831 1770594.18955486 1070621.19935789 805039.078393344 2083442.01912323 4138213.26042486 2061572.25237756 2330075.01486697 nan nan nan nan 2433577.39958083 2283038.73414202 2161552.27480549 2092427.56788318 316835.099446913 156770.378664363 1434923.05926047 succinate nan 715767.531796567 nan nan nan nan 1150866.88670564 1100203.4949841 815580.642382151 748580.531002742 1108761.08839593 1086940.80385872 589491.518801789 714365.776663529 697994.706647937 307440.444249958 456796.905266894 737169.286748848 507347.202632279 710619.741033656 731148.622102231 571628.255649391 668487.535553469 597104.051130507 547901.668050669 713100.997065665 504434.63193486 577514.335147172 610462.62820684 791679.554395832 840010.119896678 711883.782030111 382745.62651477 957273.103554892 602835.139085993 574895.347612842 726015.814344488 687813.93210573 846500.002896766 757708.268359955 525972.794319868 538770.332902128 330036.689285168 404150.325190532 681785.634432428 602620.962600349 610659.312694317 535689.157936553 739515.590348975 983544.891822589 737558.348478291 301965.692958461 659721.403920143 840964.41264325 835967.524133941 474227.697473138 703424.051470114 569006.564719334 533044.497305016 721323.445531063 752907.766645395 675559.373290463 559712.083044563 666443.860187729 554834.192580758 711957.626718158 641918.932702605 838451.642986368 376396.613308646 392723.201448652 550159.075713715 725913.921897259 532606.536886884 789133.150464473 731717.22507268 638730.405434798 788524.555309987 549389.592886426 755386.58020228 760422.636380919 nan nan nan nan 1186307.21136486 1193561.58024918 829413.098565618 848300.029141276 1100438.00418209 1142531.60216238 695587.893032266 threonine nan 11205.6669480319 nan nan nan nan 16085.5655863873 17864.2196023491 8606.41773942661 10965.8869600552 36252.9492506894 37049.6917689616 17317.077408369 9887.81554384281 11663.5100098437 6181.02182446352 8427.78846734675 8139.84785452332 8386.53840654594 9382.49760829098 9424.83015836767 6916.94584168776 9673.64156519701 9082.11672064173 18289.4364046039 10860.7155119953 7896.4038672622 7406.1662738491 10487.8351757 11261.8187406486 11652.3564637554 11545.9669983836 5966.85181399871 14994.351973182 9379.67314196775 18097.075843099 11705.5520757066 12464.3101986862 9905.47942619667 13295.3602301538 4591.50889758916 8269.73068621273 9128.70523232794 6511.90220460765 8644.70597155656 9207.42081649824 10723.2946538981 18221.0666701205 11701.7134843524 11837.4675855959 10340.6055178461 6308.32629397347 6526.99740088617 15609.8646001537 9390.73500264011 9130.64076737904 12481.1775540417 8284.63518087662 16025.6590514169 12816.0052410381 13394.6191135873 11853.0016326715 8534.05367329507 10516.1797068334 6189.91667492012 11660.2907539243 9139.91327896814 9277.6792316517 6716.03928184527 5242.9473759405 18215.2309138217 11268.4790193873 9523.64481536238 11788.114991607 11514.2164323961 6751.43324965316 8208.82900138118 15940.8106854603 11400.8524450526 10858.7856595727 nan nan nan nan 16119.9455934269 15772.0380181362 9425.46797609824 9097.77152058579 42016.9792139306 37361.9166227464 11651.3785710165 taurine 57169 4522003.95021327 58033 57500 22765 18972 5189564.39925942 5285689.62643453 5160043.32384861 5204713.55409373 5218931.9740724 5161046.71876738 8271012.06836276 4459006.47403739 4374411.30457572 5074916.48682566 4800995.35026926 5739729.86129882 5256869.67828265 5316508.5465877 6059206.85324145 4879778.34232963 4990381.44654436 4459268.17252945 9194994.62559115 4589036.96352742 6384874.12573601 3288032.9816955 3275467.73892382 4386092.04584232 6482355.82443992 4673593.95018426 5482461.32458931 5731186.73160128 2497585.72512995 9309529.22967645 4670891.98898448 4609303.96257046 5144291.05847136 3164726.44694298 7661358.14515141 3888211.48624152 6427867.31630031 7429289.53866907 2008573.03153826 2706964.82499874 2552101.79813493 9046120.47433055 4540602.88760193 3276403.01928991 5246897.6411021 7150520.96682568 3808628.72593562 2868828.48505904 4196433.03353034 6367982.45759238 4339169.47930728 6429884.76434 9202757.50462389 4658630.43980788 4681580.26819778 4230538.49053655 4854293.8483389 4497534.18360769 4146970.01930801 6027959.06312462 6454527.49193686 3353240.88281352 6818585.18369953 6705172.0779182 8726583.13716427 4508683.43646423 3465135.03976605 4882617.98076223 3596966.72994565 4562713.18189152 7732091.06376134 9088802.6806299 4517403.71932602 4532706.68544788 25136 56503 126630 124626 5175351.03411439 5307511.58600596 5279286.83794677 5365701.9404416 5215020.67023315 4984872.20070387 4399980.48998333 3-methyl-2-oxovalerate nan 15942.7800681596 nan nan nan nan 13896.8559272151 15752.0776003558 11037.9492544646 10277.4377534953 32349.70430444 32007.2080690954 14052.6986636967 16509.5127001192 16437.8313580671 18150.8993388022 9557.68374897232 11853.3717339685 11880.5942006001 14021.8698592727 13831.3053934707 13485.180082797 9514.06077935026 13512.6433188397 15607.8588043334 15787.039035264 21800.97571381 16213.8006197802 8449.95424902257 11074.806967644 7045.75149069642 11142.9646041463 8746.47379361802 14046.1080649818 11108.5672533495 15482.2022915844 17716.549122816 12927.7815765352 5308.80329503187 16474.1536197048 11326.2720698894 7308.85773958722 9157.36623971218 11465.725264553 12087.9501101066 12166.1066540987 19574.8773210738 15736.1562567495 16683.7609604768 5432.69895214085 8891.476049204 17679.1545836465 4625.05663354506 19784.5570857515 6275.86854797508 8747.57394827985 19520.3805362773 13837.5591963026 16318.468696949 16515.3980568476 16701.1161692912 3206.27514080395 12426.8098803961 14305.8589167823 13076.0334472978 18648.5420869639 15431.1800065683 8421.88269918557 16249.8189571541 11039.7498959846 12662.5895382375 16709.7407035592 19038.9445026047 13217.951361065 17110.2197690111 3952.19881293499 4745.06155195515 14672.6098690958 16602.4692156953 17474.1748374223 nan nan nan nan 17903.5371783446 17434.9001865295 11221.6611814559 10349.5774021301 33786.2505814877 34202.8193299066 16984.8096452211 ketoleucine nan 17751.0684093346 nan nan nan nan 7623.67337677983 7165.72046440843 5086.31552493342 4831.50350283434 260860.704559486 254690.731700157 11942.1251175477 18351.8996435649 16876.6499828365 14259.4206736312 11717.9224046965 7688.41964125149 10853.4791591879 17114.6928962311 9735.51831980042 9376.72800967276 13628.0420104883 23934.2577642648 12241.4717242258 17678.9414426412 15618.612649599 24902.691336495 10033.4942513406 14962.5815620074 9081.34400633617 13311.7515487716 8208.603396753 7700.58369604176 11312.5501395906 11566.6718931257 18046.1867573641 17632.7045647002 7411.40400250156 12194.4727268681 8528.87129069317 6358.70435778087 8494.12496553792 9350.32388146781 11466.9850916479 15720.5261702097 10653.1601813741 10282.5827589254 18842.5612493613 6721.14510522052 13525.9146924179 10043.8518362819 5584.71490241873 11795.2369641659 5941.7200552349 11668.6085898838 15416.1772598159 9875.89892752947 10817.0132276912 18232.3688209571 17768.2346160788 8070.17638971778 14747.5269322856 17278.4607014359 16219.1815418715 14596.2997038073 11916.2882332502 12536.2598838757 10998.6718876947 6685.20461978 12727.5980448249 18895.6146849193 14516.6321820754 12004.4947239067 13680.7347444087 7493.36948658857 11060.4469285273 11176.5699650195 17915.4840578001 16098.6444282862 nan nan nan nan 6578.25952166839 6133.49053221963 5161.06578523903 5727.3780261562 293357.500167823 274608.186565649 18019.4722780744 glutarate nan 52454.9629358915 nan nan nan nan 48051.5447190616 43978.9927698447 43991.2028025312 51483.5348867519 900.410393290025 964.033824316071 54260.064928666 53152.1435372278 53264.4971520111 37179.0905792507 54127.5305752093 62618.0402116544 65469.0278559939 32037.6089426942 38236.516774358 54723.3394024434 41956.9336266238 27547.1020707334 54724.2983429372 59463.502024063 71865.2488456249 37193.6792411008 27171.8698498627 33609.334402599 34571.1292282335 32757.0762882363 45851.9545812685 56459.1305206156 48577.3180110084 60308.7899858517 55858.2930979259 53636.8664321389 37577.2318586327 51294.7233652129 41448.7177331364 62065.4498723449 52355.0787142916 49200.5752454299 66994.6572827356 40070.818907626 63573.4266514901 65178.5284946991 56052.5011166497 34290.6210565236 28180.3352309283 36310.0935157154 79323.1622084475 58594.3170969965 57635.7258131657 76345.8757446256 51097.2523221492 50292.8703096497 59080.0712072945 53847.4244769443 53514.9535729286 52184.6366495319 27124.0908549452 30175.1257595087 34417.1345538759 83839.7174842224 89500.3081710675 31852.5243707119 47690.9933944885 68569.7394573128 61830.1115177644 53588.840765627 53560.4926244492 37946.8201213787 38352.984376798 56959.2498982539 41029.7938854144 58836.1264601176 53434.4467512811 52505.6377087244 nan nan nan nan 47477.4374984416 46587.3066728839 41728.9147014669 46627.0564038896 1383.25963697394 1136.83356466106 53782.2749541525 aspartate nan 103390.988877045 nan nan nan nan 132032.103583663 125688.64010846 110887.620314608 111564.114968604 8140.04206676145 8859.66103771413 268069.529595186 109529.70361454 110910.465342782 143961.129208517 162803.090604493 107001.457881155 106787.838970584 96149.6671489885 176861.390133529 126516.46836626 98835.2018351242 96085.5027749872 269461.427126834 104310.216650467 107154.849894903 113472.790964891 104956.373347209 97435.1447505586 104961.335176436 108912.627684812 81519.1227377407 187286.864245427 133769.944441472 257349.244962884 104118.151342565 109333.917091864 104739.710448516 187644.83133678 76045.3551098971 146184.437218441 103699.11612848 68401.0010747483 114081.433987885 168098.273062764 196873.347719245 260270.418675303 104211.696498231 85371.7128069798 103715.800647605 90741.6946797463 97924.1885145301 189975.02316136 119983.363445966 75938.0935126214 171561.680204203 71918.2015973015 244783.57944324 100777.78355722 103319.363743082 207688.278967061 108925.54949282 112466.395234265 106290.58302106 94520.661314039 99682.9971347614 130349.647325784 103499.60200776 95782.0376105654 242682.202000534 104308.608915161 136256.025301892 136430.177622223 174401.029645026 91445.2452083595 88131.8000841446 233030.622435495 110147.545055153 107109.722816802 nan nan nan nan 108388.11405533 124193.687915191 111053.785146715 109986.916558488 8397.42504682203 9707.98313697048 110078.273596327 malate nan 1462419.2102668 nan nan nan nan 2431221.74342099 2485000.15171 1715175.40444678 1793499.54013948 165310.988559062 165124.460588498 3078441.99838795 1400729.1924021 1399316.58596954 870365.533015601 1286176.77092925 1668348.65061057 1213248.3189491 1614053.77256857 1813767.33753403 1501383.07929443 1670552.65956561 1471569.58462476 3484727.10668464 1438387.59251565 1332842.28109143 1240365.26593703 1402702.03787949 1810665.68013643 1504818.12226485 1679086.98921915 979962.00630547 1918798.38213161 1625372.20850499 3368000.61734127 1445691.43233157 1477076.6787479 1769968.17004547 1981502.97066532 1165600.13260987 1564385.80256604 1222144.42484546 863704.970683416 1648297.68671549 1354514.75639777 1776225.91816219 3485887.03700095 1431729.12012579 1475715.81254559 1299210.11979074 913876.606059014 1679109.27139112 1753759.01032049 1950377.39619253 1243199.23585413 1853584.33952807 1242916.4121029 3285177.91876421 1370692.51610426 1379480.6493387 1775242.39544234 1284851.90877573 1503425.89790102 1175181.44873624 1802137.09791107 1690497.05328241 1660366.67460346 989995.315346332 1338797.91668742 3358600.5156527 1378019.38091092 1439633.45498612 1872173.64616736 1986292.34086117 1518056.99747296 1634805.74157006 3280206.85904229 1442875.17135075 1531489.48108463 nan nan nan nan 2240918.81036002 2420602.40073403 1837567.16178727 1772798.95301339 173382.128907914 163177.347408871 1418678.17079879 phenylacetate nan 8385.46983494347 nan nan nan nan 8130.77239284067 6276.08155170511 8946.03762540746 10489.2854093615 2748.39593370953 3501.62020208699 7932.40159691913 9214.89428380003 5582.15971424501 12400.7683747971 3939.18543625054 25647.0365497141 12242.6298412599 4605.7145606006 1872.19798980108 11549.520929823 3857.11843359963 4944.19268634124 7347.87069978671 10325.9900306324 8320.84162322737 4615.21158003271 9947.27951403051 4331.32081417527 4885.77018448721 3822.54496986382 14655.6993245081 3557.70716512338 11652.826199446 4561.89976701545 8794.72043482933 7712.87701698694 3825.13790386561 3957.53550002396 6322.58557233461 2508.25361929932 11164.4005446365 11280.3251838762 10360.8447744366 3727.34472867383 8923.32568209141 7371.54322000324 8845.12820395614 10648.3257637869 3942.5807100724 9554.43337648046 20264.3890735555 4722.31244244701 10092.6327492495 13808.2774839648 2757.2639571355 13325.1567240597 5476.55420007119 7889.89444609978 8942.97779772269 8095.56434751593 3887.70079107332 2408.19054561566 15804.5197079629 19688.4589780022 7991.30350032386 3260.19644292989 6355.79563433995 9550.09785399951 10210.4446044946 9740.94889825576 4406.7361707658 3692.66945132756 4369.93446031815 17031.0037179503 4747.0732421596 8815.15433091911 6975.40126128994 8922.19367213425 nan nan nan nan 8022.46626525471 8754.62693708473 12877.3123509205 7022.36787784886 1854.0395833257 2207.21980336797 8082.5522407232 m-hydroxybenzoate nan 13152.4415300542 nan nan nan nan 7215.59772684875 7738.32395301323 11893.9012629061 9936.08799083251 5965.1638311964 5112.12108309384 33461.3313552776 17095.3619980579 13019.8500122975 22510.3917508176 20714.364328884 18918.2362104461 19053.5411051213 11010.0541698591 5287.54190301531 11596.2768108837 13706.7779971472 10977.1768828529 44437.648370471 15391.0110918958 15024.3927141581 15348.9612891538 9096.49098277955 7938.3063481001 11269.7779233339 6869.07991963009 12995.3040411751 12867.9956560323 14391.516941773 40463.6771381343 14451.6181109449 15015.8560878019 7974.80499818155 7154.50417359226 16542.0981650665 12272.0768294936 12238.0715018088 12387.465654814 11626.2033454817 10355.3576210833 12921.6334876642 38658.0187147907 16438.953347431 15638.2190133142 14077.8820680509 15385.6864977959 24498.2060451602 5438.31827700367 14047.0505048772 16743.7551487894 6806.13059674582 18411.4844930861 39715.296562373 14297.7845878978 15056.0087308897 21011.0511356492 9292.38023284486 6828.78547858778 12869.4052619446 23396.508130666 18085.1562858388 13127.1382257641 12961.0499778557 18136.0223430855 38732.5458635761 17513.7278197333 9675.51695179418 9839.59243007411 9413.13157491974 18778.2230832722 5988.01099502181 33182.9874216672 14683.3240522627 16202.1168003035 nan nan nan nan 11594.9532599234 13516.5302951838 10571.0471323356 12902.4207133174 7151.4810820165 5110.6093980401 17854.323840455 glutamine 12709 438848.892683302 12266 12312 nan nan 221886.282447475 212603.138266645 508011.835478368 483322.950178101 92644.2013196655 88661.1065207143 438301.746864215 431396.185501336 440142.492171332 510673.128199381 642767.55459983 535996.601517038 493884.96416287 540924.003925619 255616.122471342 563867.851587777 457076.802081195 511696.423287637 446008.601539273 436625.837235037 502163.256900315 568204.45147676 641185.56752336 487962.143387652 479912.890219992 588760.175021529 536773.251876776 285677.317634507 601486.213806331 452367.005461336 450873.369050175 459024.261715306 508190.223011097 503009.134413685 453086.816236791 593391.163810123 440954.649273018 386448.932653216 565988.250535411 617109.377574191 723453.944194836 437849.850773108 430406.922013626 963890.489708641 494015.344716502 40994034.9516021 587245.142947475 469124.277247865 570411.099253289 457464.807437751 488501.789914793 487217.214792989 438657.84814926 457424.306038705 438248.329027314 490059.747625365 555814.048688526 513943.800271561 701454.70403052 636915.003797154 528625.499747511 611954.275815102 542160.409415531 415799.368883948 444310.43640637 442444.472770044 684938.656324211 517436.494162843 435951.672116285 510389.873074389 440355.390304165 454854.220243176 446646.858431818 433283.970202712 nan nan 30132 31071 224701.95901183 222545.406170411 476900.999858473 502817.211312644 104968.266832686 100634.708333515 436275.792416087 N-methylaspartate nan 97679.7281032351 nan nan nan nan 58078.2108089635 33769.8340197088 65829.3716674347 73243.9563265888 21026.9378980892 7747.02767095019 137673.028232406 81685.2026457428 74021.7226899419 99426.521978022 90991.5421545667 122321.870935786 88094.5643279527 71293.9396357215 46637.7121212121 94570.9332030159 165200.423934657 124436.292445017 147831.489568061 84220.4771104853 125780.027659353 121310.31619961 165510.081522973 112613.801349642 86261.1231865352 161621.670027498 130200.531605479 57471.7514629216 291160.811294399 207925.630800429 101502.415515883 87308.7212768206 118673.412942989 64025.4845292956 155700.279795961 95857.308048326 111855.448616653 96137.8571249152 136611.306245873 121702.802062273 107684.344196339 148684.935125539 89135.8694164793 100340.142857143 54325.9002173761 84951.6057826575 124809.367897456 44863.0555331179 94282.5688672094 100151.932973344 123606.571164287 111359.6600273 75005.1923169848 87454.302570295 89457.0551973923 149257.759715188 87892.1170346091 129093.397120576 143101.333608719 90188.9804702785 111439.991525424 123784.908858331 134593.428881205 118204.402818325 74882.3776378301 66781.9358679758 150356.560749724 79317.7425455549 58550.6025993739 81308.313081371 49221.3275447345 131709.245174778 58647.0592536905 72194.5911353893 nan nan nan nan 31859.9770123098 32426.0874145895 49024.1675218061 65704.3442191294 15578.9069955712 61965.2406256266 94597.0305394069 glutamate nan 130208.131395664 nan nan nan nan 194698.748327882 141739.147668775 136925.864525048 150591.636506127 77852.5843949045 85619.9079823656 314244.725756956 124307.038583749 120774.085976427 92295.478021978 139745.104215457 132528.748912082 103683.173086144 139394.712468526 182583.897727273 99150.1263334264 136208.050230965 140304.357412349 331450.352317582 126686.171458511 122573.099511282 143471.950367151 192671.330103701 176365.680936314 128908.023491146 237395.917506874 77344.4311541608 200426.914565379 154094.150325928 373892.876893713 129116.807045198 125845.247859634 171842.713405239 147092.204520518 114756.390432205 106630.314900523 87825.8705176651 61406.506191756 166581.395502416 191874.454104327 126273.338764836 308328.199036267 116852.180236536 248516.976377953 145678.5064161 77756.0561290146 123768.682609527 163180.157108239 120113.978445008 74893.5932116225 186387.831409612 75063.8314622392 233588.846098091 122285.414593755 142976.574501992 291162.739507597 139332.848549118 132915.045190962 166788.484064694 142903.702180641 129393.588377724 194312.272892016 98446.9806013011 69386.1908825511 218970.530770081 123693.826195947 183773.07783903 156882.215764771 135554.785314486 92799.5060755887 125552.543971839 296355.772278672 121926.494327501 128703.954432305 nan nan nan nan 135230.81258647 146486.644883002 128340.34748589 143213.849810211 92000.1009571884 100131.36394626 135356.371918463 citramalate nan 18065.5780706225 nan nan nan nan 25685.8938055495 32969.0642996858 27460.5008180128 34942.445676745 nan nan 35246.0259337622 13880.3470714864 17852.2155164559 15026.2880611094 6979.30730183042 10585.952936429 26189.623277205 10379.7351841551 7216.27412910483 13877.3047054682 21453.0917024117 9688.9112214152 nan 16142.1433285911 21155.8885370698 9095.55048229772 8927.15825201882 nan 8330.69950042745 10710.1927576409 18855.9438387471 8310.71778099884 10830.6215652137 nan 13509.0701845588 19394.639894711 8916.87795022834 6984.04938484971 22806.7233656233 17563.4487802884 30093.6791181335 22139.4625153182 16261.5399840704 8661.40807790301 11493.8610271119 nan 17422.241761838 12990.1839189099 15090.5238069815 14475.5495408324 42658.98411126 5897.47208943258 16899.0213025932 23201.7266501291 10856.9208825428 23141.8969366191 26287.5279101268 16123.1845173498 25486.4896398963 9571.22462075441 9761.39388935421 11854.2564640264 9471.15847440881 15386.2426475084 21371.0355583053 12998.9650410251 12753.6059967937 78454.4029848201 nan 14058.6213913714 11907.1496008619 12081.9323112297 7927.04845215231 25914.123485413 13845.2030252689 nan 24573.6452836353 18814.9497269152 nan nan nan nan 25940.5620835346 48857.1249459624 42662.0952294409 39109.7791552079 nan nan 17251.231167922 methyl-3-hydroxybenzoate nan 4349.58246324758 nan nan nan nan 2972.37926003819 3079.66894796342 4688.93358915332 6175.74793963012 nan nan 5607.5779724553 4079.22812811565 4508.83572854973 2263.81758196958 20176.0803029614 3972.23958207825 4221.97821974546 3051.10285131093 1295.6111518853 2845.36779912789 1509.10696148378 1873.24147189963 4172.50069370953 3717.38989390791 4509.16344038715 11390.5457344456 3806.64920858446 1705.67570585968 2633.18108903675 2385.35301812381 3363.61695700116 2508.58600100136 12742.5916619285 7098.62745780538 3745.49694440236 4602.21674798839 1957.64502566999 1556.62001091954 3241.76138608128 3343.90909903063 2680.10167377004 3183.77435709112 2351.40800264833 3113.70952188739 2909.23357818812 5104.36493283979 5449.54974125211 1568.71923212426 3817.07071717359 4995.70079848312 2291.75410995114 1978.52189296178 2138.32857961691 5348.06572204426 3551.8184009783 3511.38713777677 6581.00822939763 4190.88320455843 5430.65207433773 17793.8710547447 933.49285807704 2605.62421329248 5614.39505705478 4797.51163143093 3782.10274021783 1727.12615685802 3745.03404759808 4715.11534904546 5297.35740341219 3900.0377383592 2752.71252241918 1538.8281396696 3116.96870988447 13439.6606626991 2212.29959098277 6324.4526851817 2441.75027749033 5104.19818556842 nan nan nan nan 3398.29080428922 3626.95612697707 7185.55986152711 6630.52787188318 nan nan 6096.42786214094 histidine nan 287302.240483679 3648 nan nan nan 188537.123723618 191191.665302525 297232.02151314 291598.479385106 229659.880392479 223763.202081582 321195.672396218 277207.515153353 286293.652700909 293322.668495901 328621.321012229 294274.896912551 313899.37815656 295904.729055803 324232.346034515 355061.003906731 350863.70223315 363888.438156476 322682.361777618 281080.521577707 326862.928167879 299930.742504221 354980.803467011 299441.742871866 337939.592634894 340556.265782624 290446.805752327 300007.905608407 337420.88542951 328039.997086256 286965.940908585 286491.806212035 307573.656744406 328082.881233332 323253.067194858 344886.131341306 340269.119177963 309660.015002726 336058.859732683 313583.103869792 341663.048573341 310952.994043157 270688.550024832 383188.075022169 291204.836888736 313406.795779519 361982.277580937 302935.568259102 340115.991933313 281948.31033854 300698.411396421 297141.101558223 320771.380721794 279252.960150586 279413.87264174 343735.649184067 277154.872528702 302878.487498422 323771.986495702 298967.285782401 353729.179592093 301356.99588694 318099.259148584 328728.042733047 313179.320123388 282851.32075613 369796.603694569 320188.866980474 328080.590041327 338828.931062007 281520.398745525 317440.21649935 269764.781410369 268527.181531636 nan 4502 5225 5715 181139.550101584 173516.288925474 277449.010471545 283847.195513222 224276.382806206 221089.429845148 275004.168693521 FA(8:0-OH) nan 9738.92184748358 nan nan nan nan 5490.35361641054 4158.90990773095 2399.04309929902 3570.48315245767 12074.100611814 9013.53734941484 9800.12670559887 9603.43422175101 9153.88786152274 2858.983624263 4677.61062598897 2749.87841585066 3306.96687353724 5008.52347026017 11038.9776745591 3834.00965465655 4856.69596807584 5071.86334245087 9846.78115846815 8723.371569431 3479.54304527608 3321.42532700994 4083.61950771775 6464.92139233613 6698.96864675639 3461.63608838808 2632.25331777422 5823.38149434551 3364.33645024422 8696.31842578982 8986.11794480532 9658.88938366149 3578.42557848655 6269.65178759286 3016.03105139066 4762.29805627196 6421.93439205742 2630.97310224827 6561.98816742384 4193.51598706534 2990.14174921313 8218.07320018852 9558.78715303735 6423.43314981564 3715.14917268886 3545.83267702603 3915.15712164968 6040.17350967866 3762.0562199436 5970.52228262272 5342.12934992899 3461.60203057533 9812.09675444374 8476.21889951403 9611.82116463152 4658.49917011074 5393.24972275105 4191.44820827855 4849.46633126131 8728.96656291027 5060.78715108329 5981.84265842466 2921.88594711903 3609.797720388 9789.17136389001 9229.71859663304 3996.20820627709 4624.88435894353 6944.42241967871 6269.42580500608 5705.53314180516 9135.89282777988 9379.84009630181 9409.57096900679 nan nan nan nan 5573.05770286875 4460.97025937372 2911.01524926634 3463.97165050496 11518.692512782 10342.0263057752 10209.2697519079 S-allylcysteine nan 700138.872634404 nan nan nan nan 761675.839442629 779504.198058229 637412.540610155 647698.99040779 7533.29249174076 7814.43105356766 1201030.88908865 713320.040905884 708702.801939541 374522.805737034 644436.059877375 433105.508354628 365794.788202805 301646.220135245 594335.526068665 611811.313461726 476289.599198749 452396.22064854 1202173.83557398 707676.35730012 367840.60044354 624045.151589961 587550.257153871 869818.308143915 1292573.85737168 654961.515633599 300254.51970967 49759.5199771341 646814.660630105 1091668.17984869 727352.984288602 752727.554304277 545895.609749864 523935.445787305 362616.605519506 646954.818938657 533199.591573626 291303.73437796 1153480.27059361 443229.142535634 573225.317691608 1076547.83244963 733457.467077505 821311.48379268 558126.293445829 269317.30239352 462913.814489488 484639.182830205 723087.638207116 475814.770801015 75227.612376931 405644.612196515 1018796.20282045 721381.354449216 709597.885427099 1116070.69296185 464345.250230694 440806.085341739 481661.283932942 728303.137495624 543444.400839311 541210.880037227 240072.400287729 445370.439640169 950074.61534266 698565.616486293 701524.529066749 291593.252854351 473584.463796161 577565.409568368 285118.118269453 923408.169677017 745627.712599879 749697.818076287 nan nan nan nan 688658.94018709 714925.002487243 638640.095568507 610086.009959182 4560.72883284291 4800.09070172835 714442.048113378 phenylalanine nan 1442056.65264272 nan nan nan nan 1355351.9065086 1338093.14539899 1088687.74085556 1072881.8016124 684106.745695077 702046.788214015 2098648.61107192 1437489.5669611 1472521.68777199 755082.738743757 1134381.32063305 1576292.74978053 1100410.53934821 1589248.02212274 1670013.71116634 1161424.97078438 1386883.38770081 1739679.90310572 2148524.97784878 1480698.34155464 1296116.11551534 1411517.46290186 1388476.85236376 1691391.7533402 1736689.22761961 1921498.01011471 908982.363902647 1727239.57860712 1719655.43855481 2093358.24181278 1480168.37932915 1489493.56885226 1818830.83224071 1464147.49596719 1169945.52319003 1131393.52545911 1188790.12885872 820676.084327345 1583430.66319049 1528830.37859049 1377447.16170404 2130534.41128523 1462387.38572297 2308204.26981678 1692364.14903737 71491930.3736328 1941432.14590929 1577212.28763481 1520519.87274615 1060078.29556483 2111801.5949265 1260751.71481484 2133862.51572883 1485009.13061921 1459547.11880046 2186850.24373055 1237827.88793103 1360464.09764853 1235357.91863444 1974383.09017712 1837494.05638048 1666877.03744913 828504.43290229 1116216.50993621 2128072.57408818 1493665.87763911 1673223.051457 1865521.06900087 1742950.09463611 1363401.96156685 2067045.51406026 2121535.28523416 1450873.81379235 1432527.83054959 nan nan nan nan 1408967.5444013 1404948.23155607 1130994.45776809 1167139.42313937 758182.756180458 742046.3177047 1461318.87145644 phenyllactate nan 12975.660914782 nan nan nan nan 1484.54299576597 2091.55963123336 2252.81465304537 1948.06686297373 5618.02404094479 5642.29766687706 7707.17918693248 11653.4875020709 11379.610869474 1980.36179272671 5193.17178825581 2994.59131045058 81282.9585262419 2550.49596080463 2836.16976751676 37451.1108677242 2678.56753419025 4739.56483509986 8822.82010915013 11347.598210057 5874.78872677711 9655.56830248632 2554.89922671476 1918.48566045967 6111.80409881578 2357.46573783412 23759.3029045838 4663.15079033955 5018.70644989685 7840.21411361319 12886.7115616954 11483.7364829767 4789.29913324746 2684.19420258818 2084.75400381676 23157.3396247041 1469.08498669244 41440.8983276297 3777.92750713568 1657.4834231628 3146.73393020858 9343.26976573946 10842.5863234664 6030.80079152607 2268.67027504452 24981.3699895498 81600.3644968809 1751.15548849378 8416.34182828106 22029.7516615853 3805.21213768787 1483.56405847914 9421.00504983195 12620.7625518756 12897.5994528741 3017.75776497629 1010.6425293532 1307.49840771846 2760.3516772712 57290.4911008778 21082.4976218071 4176.28049525884 20654.8951933602 6031.81200357668 6694.65843762052 12278.1579008212 5058.48952327564 18293.6439796164 2442.84706717796 1874.59732971455 1888.38922961781 7939.18615757896 12513.2582901735 12235.8069777413 nan nan nan nan 1998.16812326038 2021.55436959722 1898.32062540737 1730.27272907265 4122.01774970133 4781.73549674064 12559.3471074929 urate nan 2632440.3610818 nan nan nan nan 2934126.82956598 2222068.43690249 3344781.0687249 3603761.49836136 397756.199044586 469467.403526874 5092438.0436784 2636154.09318462 2832252.08700732 517365.005494506 2123133.57611241 4271440.05405979 1288247.31021256 3695169.41329584 1183882.18181818 1842489.1223122 3171513.65352259 3138120.36403791 5504742.9676328 2651899.76828869 1872895.79764999 2480574.24456766 3292478.90189993 4841515.09468579 3527780.06076721 5656494.14848763 914427.16287049 1816089.47462496 3300785.87628043 5706707.28784445 2744454.4850084 2822614.51136244 6927754.56702619 3271745.01382488 2562262.27510857 1783908.67638396 1304317.26173929 908539.730175077 4630216.36856557 1942040.97270522 2628869.28545564 4933873.85067208 2609639.19167237 6424197.48931384 3615370.32382021 690451.092790844 5422595.3217907 2770954.59006462 3710005.90415609 1970584.93648753 3891665.1817414 1980268.77181937 3859592.09760812 2670944.56373987 2901000.73451648 3138742.35310635 1767694.01561747 2642916.67106579 2431812.19999364 4389159.52943688 3633802.28833737 4425335.73691504 1025869.56443767 1536814.31944756 3631696.04772953 2799482.96114477 3252203.97816979 3660836.46452236 2111643.41352813 2588918.068717 4971366.11405104 4786919.15873402 2747302.21336796 2770294.85679712 nan nan nan nan 2092818.219873 2234182.47440547 3185037.59184197 3307079.25171836 421893.153293014 444990.913475035 2847404.89977187 N-acetylleucine nan 35020.8534670125 nan nan nan nan 45036.9976675083 38593.9137542466 27514.298645486 28546.1979841 2500.85595691622 3626.11263767445 20127.0395376171 35129.1537161249 34707.613555449 26509.8324194223 50197.1791587897 36883.3789267207 28932.2019642633 31552.0782919466 27545.6329725702 29975.3587832083 30183.8633078162 31779.1912486403 18309.052611429 31184.3763437579 40150.7146709366 34694.2268087395 24737.1931157978 34982.7738615224 24146.8871011426 33519.1586954116 24398.6377911263 26004.1558166231 30995.8150511415 19939.0250563399 34840.4798552463 33694.4536118724 31879.3327306784 34678.3935360948 38442.8524483884 33743.3417637409 37176.5071041834 26407.6222337547 57807.3603023146 30509.3826899221 35469.2031082341 21452.4199689649 34151.9507042758 51256.8057733071 30063.5728514429 25370.7382977361 42705.1448092149 26724.4747761539 41435.5399779466 25425.9925700402 43377.5674391939 37734.2262709778 19450.0672162267 34326.493008769 33620.5903806547 34397.2986295344 26351.416301549 27915.7399537842 49071.4824480932 43293.3047297993 37599.3711581567 31602.0348088973 21235.1851033839 33043.3578366904 17893.4443197897 32632.2570860651 39300.1341642112 33348.6084130005 37514.2720107484 45032.8368991426 28236.6682113102 19650.210891697 34315.2728961215 32676.211501568 nan nan nan nan 44234.5843105436 44868.7329995814 29904.8195527852 29328.4671608679 3202.16656975519 3452.19121521923 34022.5343503065 cis-aconitate nan 9538.35509169738 nan nan nan nan 12996.3532969095 19476.6195286549 15028.9723737815 13201.0820357041 5490.42302495491 6239.19879409274 11281.403649461 9115.14543828881 10743.4371455515 9908.50320412605 9819.10797083229 14839.5403183975 17671.3060225092 10898.3787456539 8504.08925555771 10367.5120091118 7614.97628263676 8781.33122434373 9745.31774442212 8860.34883959028 8657.77620888541 6847.91310663458 7556.85258676237 9508.42103527037 8363.89925234475 10895.9644363458 9212.75539167068 9934.87182861115 7072.71684984023 8822.03321150859 9017.63485191328 6990.09335206508 10131.0483385441 12021.1601934283 11537.551942464 15993.5578601799 8063.14952786953 6696.97346533297 10646.6228214692 15248.2300219225 13915.5792414911 14522.2026961734 11810.0104172717 7619.42042828134 9478.95611946771 10515.0913092085 7380.37316523576 10789.9199159653 13049.8594983643 8326.56472020101 14080.4136032139 8309.16804933595 9743.92308312107 10092.2620645228 9998.13577191539 7695.87337466273 7592.41299681937 7293.05087951878 12398.0578865957 9654.53681460387 8198.45628832532 11198.5918474298 11915.6101384726 6780.61796732388 9045.21286918587 8813.41445552436 16233.9650447373 14629.8840576951 9361.60075432443 9948.79661917042 11090.3853288131 8684.0229127408 8466.28637259386 7367.08292168365 nan nan nan nan 17735.8826005589 22212.1252256763 14156.8442452468 15750.3678297601 6591.90761897764 6065.58549758408 10471.251650997 FA(8:0-COOH) 3562 8281.38661922996 3623 2729 5576 5030 5182.18298100864 3315.90101485513 2891.034296623 4000.40018523796 4505.6847133758 4450.62480067536 5715.14791325696 8636.83989365152 7294.04522181368 2601.77197802198 2908.85480093677 3519.07695029188 3018.61019657983 1709.15378829992 2621.5946969697 3658.77285674393 2792.76111230077 2960.26539063219 5311.43960753355 8190.35385421442 3426.27472184673 3100.5915780009 3584.90780410264 2141.84732180515 2462.55067375703 3653.59303391384 2582.68415635145 3707.31865092031 3706.58480776906 9142.73744482882 9507.31795908577 8799.82559983089 3985.67796610169 3581.08097432521 2879.91645412559 2055.10404520046 2535.50062098671 2558.08314284997 3397.10569670849 3484.04913061059 3560.82780124723 5951.73674866853 8795.22275437396 3233.16985376828 3333.28693639997 2910.30703939983 3383.62846757222 3145.55129240711 3229.04690023401 3411.86388960315 3561.94868288759 2610.10680558264 6853.18845131674 8446.23384509229 9084.3961608113 4864.14671814672 2587.19444712234 3000.49170165967 3451.04019573576 3048.50948027463 3344.00766747377 3487.485342714 2972.21110004102 3405.65399730519 5010.8611203182 8295.08167954878 2819.97287761852 2604.62617338487 2614.51968503937 2898.78253582502 3078.4815488413 6047.9025718314 9948.54517495899 7853.24968883972 4519 5665 3546 3543 4364.19532441733 4154.7532160171 2906.87570548999 4515.47672947372 5279.47197485595 5672.19149789453 7344.44307896092 hippurate nan 91204.7350436864 nan nan nan nan 70968.1995673814 67991.9571913623 86849.3000561812 84877.95480443 47485.2065566495 48370.301181454 143758.060150965 91103.7592384505 91442.4468500513 105325.602453345 138919.050361838 68672.4165090831 10252.0512258749 73222.9730678185 30454.3580204916 61992.5650616376 153661.319246351 139908.877297133 143990.684306584 91079.4231279932 130430.027014223 151104.690969254 91912.4180961176 70883.0132522252 67441.3045558824 103528.486806274 82354.2820189411 99263.5248358064 321659.226175619 134932.874261553 90337.0341645775 89701.6800311476 56985.0127676343 75653.0123544722 97997.2720739809 23057.9993862515 65679.2208653369 25197.2762255055 79402.8816875523 70834.2500389829 81940.2094367734 140638.845795143 88494.2623673089 69689.0115322786 131690.366077873 4073858.2155716 93766.1526318173 87171.0924086078 81873.1129666427 111095.702726955 88766.9720428506 91533.6932060269 140366.829301523 86417.9725759136 92731.8456140772 255215.336143038 87132.1233578535 107016.071730265 94012.8986418335 84253.3349523204 67546.5975614472 138294.434695955 53005.555368076 107853.481638299 132415.790925519 90141.9204740417 96911.2509233891 87272.9990735123 199773.217191185 78874.3321477944 81744.0746708149 144226.97261332 93613.5246046695 90366.1238039646 nan nan nan nan 69364.4544645995 66624.6084287781 87363.9292135653 89819.4247983385 52169.0641932605 50263.2297725392 83668.0182757814 tryosine 1623 426132.736271683 1519 1755 1801 1841 413129.74695092 397988.579746324 252164.647555121 249746.973144758 386055.503245453 382767.551842877 884908.284352411 428973.181791267 433764.33398941 322103.153655274 422629.804732999 418437.367053909 298943.680991398 439183.557391605 554977.844106092 359858.606968289 420390.09938739 587697.785606894 884367.391902504 458171.224206177 435743.468160985 465049.750665437 417086.747092886 504715.420152042 460084.138806224 552438.005743379 289613.103818027 568449.283522021 615291.169053043 910741.392957582 449939.713240794 432010.928397821 487762.72818816 464624.928651014 358917.886549197 397515.971404012 465528.284769908 244412.72468369 526640.330122952 472770.886778232 422066.035359902 880482.510335865 442591.406750234 474573.775369634 486406.930990583 321602.851030129 595918.367477711 471831.125936648 386889.573397687 315104.472297875 607463.710757596 313869.782242433 894611.964718658 450759.952117427 446496.948430413 753916.370209369 390379.317127317 469946.636720227 344219.43903548 446805.276464528 476556.355594651 431025.858595054 277250.217898385 389795.807644216 887058.038122272 438927.153704325 500236.763835897 550874.166577261 606147.628068771 430074.245315731 478784.564069666 909757.758187216 453106.089136844 442854.421330791 2398 2427 2707 2793 415017.576217035 444153.371019386 256674.160765595 250788.893236624 395252.040380627 428564.700153059 462733.829677176 hydroxyphenyllactic acid nan 50790.8020091752 nan nan nan nan 85876.2491763448 79031.7805639609 32622.6893941342 32949.4896862151 56650.6804708172 58200.1588151393 149494.41919675 55277.108827481 55173.5148819175 17583.0594845242 52512.585476305 49064.5569926158 31324.8399614262 48055.7072031119 50050.0221065255 35012.5993099813 58551.8442254951 66681.9667142009 130087.248435508 51793.040956196 43246.8153723992 48798.9317701876 51833.0042922323 68933.2163848684 67463.6301798378 52123.8717485737 25196.0811349204 47549.6233402475 59000.3223497177 157335.522226674 53766.2630374186 57125.961435945 64683.7302368128 40340.175894007 40134.8778429014 25089.7185571706 45245.9580065184 29576.948997426 62618.5953197749 35049.9875983601 27539.5292522531 145525.898629767 50644.0996291629 58038.4216333834 41338.639975689 24647.5339473095 57104.6409137103 37451.6867160192 39865.497059939 36486.1374102243 58005.0155377271 38549.9900676414 143699.346320676 50144.5151560362 51713.6978702299 94316.6364557218 41909.6748181182 47502.8695802026 42447.6874695798 67167.834804183 62700.1915129207 48111.5222800463 20064.3162272481 39639.2442969547 128733.462232486 49930.2575816704 43152.4185034459 52484.323576665 82343.8629653402 50721.9664930847 69248.0931126776 106599.954660077 54283.3101807156 48488.574664954 nan nan nan nan 103167.129249466 93191.8978956733 31850.0037286771 36934.8637280755 68868.1655330518 69463.1245809495 52345.5875413082 indoleacrylate nan 19004.6101800127 nan nan nan nan 34606.8899204672 24936.7290501912 19838.2485300441 16923.7476949768 42651.325259815 44898.0598490614 14577.9778921511 20334.6446763492 22027.9341362889 13192.6799808662 14622.527125667 17140.8624589715 12618.1785735694 21266.7917578329 25491.1750176017 13851.4286424084 16575.2054813142 18151.2832703958 15304.6020284759 19182.0913422103 14106.0952753973 18593.2990668129 17309.2201672024 19718.90922611 19128.2147682183 19134.403024413 11686.6929448823 31763.1045268721 17032.5819689513 15579.6999290256 17768.8596257129 18430.3754728618 20888.4235424155 18713.3582098965 12001.4643943051 14760.8576371423 11553.7679447193 8930.43436628681 16764.2012651781 16381.886561165 16051.8453924092 14821.7052958292 18711.0182659102 17537.2746344113 19158.4865532578 12017.9545497378 16795.7220221 26722.9379688196 16962.0857267904 11150.2355720323 24737.2098995037 13200.4381612 13833.5126487377 19619.0846520846 20114.1894333903 23682.624563898 18464.6542994533 15566.1634184489 13048.1825228447 23229.416838239 17202.6605822352 17465.6412115467 9781.71776570489 13987.2223489236 14354.9947861889 20782.5780047979 16915.1185485036 24719.9366082089 24278.2485380715 14357.4571335825 21802.0515617174 13996.4503082972 20605.2577962035 19208.7298638107 nan nan nan nan 31734.1440703304 27752.605329287 18373.5193247293 17086.5783065821 48600.6208486216 52492.7320075057 18356.6965895171 FA(9:0-COOH) 37889 124377.058590373 40764 37893 45821 45172 88002.0190652716 76868.7395232327 76555.4693704524 76721.0631829093 67434.5321198305 63032.1905015137 163333.037792407 118409.951991256 117329.036253766 48093.5700593625 69186.3194337984 68577.5151599372 60998.1865738562 78648.3189970577 81587.1155168726 59341.876926678 71511.3613537005 59776.5726286414 170273.541256556 108688.473527382 61919.7309847236 54985.7299802116 65283.211541047 51490.5172732847 54028.8328966684 58561.9260511929 54065.6949885212 94060.4469749306 93061.2471532261 160731.106264847 117192.056197243 119199.477779535 72616.7168671174 80155.0581981805 74287.4424038362 56252.9020733317 49935.8310143277 78459.5002843485 56998.2165458835 53832.8115190606 63365.3909778717 170752.894284941 118493.44425117 70083.9773535398 81043.2017990383 45528.7919497858 53842.3513914896 98861.4465552469 67319.3765401105 69089.4412056914 74637.4593069848 52315.7209498961 167123.793022169 122639.662042989 119476.299850002 73960.9491379861 65537.9082664773 97729.5249778741 72514.2568269831 60587.2390639885 93372.6289934582 64299.0524551398 5809.12639291094 64408.1977531271 163441.139439175 120454.494731705 80778.9159627087 68171.2373259404 85854.2225871219 107796.809726644 78102.1900745527 172419.683730078 117402.685772187 122087.176198993 52051 51317 42470 42372 79683.2833949304 76822.9894884005 72762.3105263813 71405.4489827557 64652.3508459441 66348.9952675514 130178.110243639 FA(10:0-OH) nan 16241.4129055302 nan nan nan nan 7678.58743013259 4927.38271109423 6992.92058628981 7021.91624498299 6758.25082176075 4936.15586089608 19816.7580697045 14900.8669088817 18624.672457913 4882.03851722007 9151.27097163037 6996.54072851125 7158.56725798372 8246.84270492391 9751.74750391668 9975.17716395966 9230.17194294792 4649.41006921481 15405.7742285036 16093.7273121603 7077.65950009432 5009.3518578246 9413.75790517453 9647.35631444063 6128.96925157968 10023.9527142991 4692.5778095735 8046.16144400819 7174.70392437966 21520.0288540918 17537.2200566129 16172.0596185536 9102.05648963734 10535.384786688 8294.50889437041 7082.83055766438 8593.44760787137 10568.5387847194 10317.2355797447 6471.84721051222 10953.269023412 20064.7812889335 14469.5737201715 8476.81047867287 6185.3174604095 8264.98786370671 5279.63046294316 6562.91726009746 11819.6374565493 7763.42635336272 6422.30808137726 9488.3426540644 20211.6832532768 16436.341928024 18844.4140972397 9711.02877145247 10859.3587859046 6688.31723280007 15299.0522917668 9716.03785257174 13514.0214215285 11481.0993685603 9731.84613762167 6806.3514994905 15316.2928849886 17153.5034321865 6951.80988770167 6380.50504344193 7420.61322411395 9265.86680116049 8614.27361358031 18161.11519816 19220.4807818924 15540.1722115373 nan nan nan nan 5393.69066020432 6043.0841684078 5511.51072334661 5951.59199143252 7667.84891431762 5363.23575341566 19617.1272125343 kynurenate nan 3934.62666031278 nan nan nan nan 3805.58083574882 4274.48682485377 4548.88311581244 5006.68617699512 8725.60741034101 6355.50344631061 10017.2766598203 5798.07725943641 3896.54591091639 2204.55658602277 3465.16875288942 3261.41243265164 4572.62591776512 2275.95573966264 3022.82744387572 3862.23249977987 2235.07421259704 2492.56366350644 6557.15495519024 4752.40948850404 2525.91071403391 5865.33846085473 4034.87870646056 2618.46066186295 6155.72996066402 1905.55406322785 10943.3900557621 4969.34142888059 2237.63104675508 7086.07745169227 4685.55003480316 3783.12554555143 1353.01128712943 5518.7444774546 3604.36408455013 4357.44270682999 3594.65820596107 4208.5338921311 8641.29046130719 2337.31045179617 3317.92859587994 9896.34912756471 4997.60465575064 6150.69293272535 1833.23833095503 3319.37527088151 6055.75056379727 3084.17370001548 2217.54398877617 6981.13657181861 2613.54740293202 2263.08753915617 6725.92418727436 5066.52811239282 3961.18228987869 2622.04513279868 3359.12450528329 1999.40193265254 4880.77274791366 6951.4249984556 5444.59699289636 1900.76066094185 3388.06786224037 3936.50984560304 9370.38382638739 4490.24360688238 2531.69941495799 2764.22201893017 2947.7445968862 3766.14963269673 3093.97479547814 8354.17498716027 4838.16967333784 5521.45223933687 nan nan nan nan 5516.88224544737 4532.80338718996 5396.00069290466 4670.63666533387 6538.10993007813 9031.41965637588 5308.01970701735 citrate nan 555551.410758398 nan nan nan nan 630923.659444427 734511.595791815 579395.303360742 482017.642187077 784005.992587275 751501.347785667 604621.808425597 520362.838762363 514366.54012403 447222.224646762 499581.927887198 513396.28887974 487924.475243 652266.281431098 541943.353922163 405646.454018889 561049.240782458 526055.663389946 585150.961339431 527587.166404397 468100.719111842 483906.213497852 457732.815258991 445845.485111783 381122.19516391 383859.473392182 371594.817251659 608593.309127489 519294.423690489 576434.016947802 523156.735236673 508792.115464872 526281.327095352 593571.87038219 391753.429960666 435722.860202818 323124.512570983 363785.846518465 454073.280387833 468894.673974975 589299.439948492 514203.130733362 525743.862783075 295175.499177976 490511.638635734 435997.251592071 390886.042985176 573749.603437913 462048.695339845 379797.978414463 521545.672009289 391838.094465763 497036.008074487 519184.500257773 532930.648246544 487497.681408598 528353.027536497 524746.207101472 439902.339087454 556463.221203928 436815.527723431 623128.566118155 498439.07911627 399194.768716579 523640.172761753 545798.603352675 543540.134158693 559245.818673376 525051.458596081 340721.083821118 560544.823023347 586403.7113268 522935.425348583 515128.18790331 nan nan nan nan 698776.96135867 683606.456490432 466568.820649828 548108.409681642 691208.771940269 690677.139208357 533652.568505296 FA(12:1) nan 11366.9250574016 nan nan nan nan 9487.90476529444 9043.93602913586 2559.55250096183 3185.8893069759 nan nan 52513.3175866496 10747.9346361874 12652.5472288266 4710.68506648899 9063.82334059484 7024.58062417277 4534.06934507968 5858.55773886893 12791.2387170865 5284.23628378973 4438.66850670679 6787.14140005842 52043.1632472928 12843.7759910266 6912.90273984837 6397.4138110645 6928.09641555864 16862.7569821335 13555.3168602823 4146.2956140318 3433.69997959924 13011.4445106986 3639.65551214047 61082.6493112329 13493.4198149126 11341.427038263 9518.02892838687 15098.4306651013 4561.06324435109 9268.16109602757 8264.56985778687 2750.54504483558 19172.8632110253 6236.88721227337 4806.26475945962 57889.9121231398 13699.3959601403 8268.57389465899 6746.03941138562 5434.49620402286 6222.46859836258 21756.4704391548 9132.52549300473 11175.6850162306 11776.1915573481 5190.00057681091 50358.4564611265 13650.8930201431 11328.6126864838 6963.94486915018 16605.7348271095 5186.56738965314 7620.9802735367 20218.0160841949 13483.2231569279 8104.36010331132 4912.06472172069 5518.61189783589 62531.4064786092 12768.9302759135 6811.50079468562 9186.47623283823 15487.1953914675 13903.720261502 18430.9307220884 63663.0912904713 10540.5648708869 14664.377265339 nan nan nan nan 6136.17932103925 4757.87050678882 596.928882785729 nan nan nan 12063.5670209862 FA(12:0) 5147 51255.2478900369 5774 5179 7137 7537 24773.7638464165 24901.4409257665 19925.9157271401 21821.307378065 14333.4107860439 12579.6769862171 87538.7328148848 48998.8544624943 50579.5492898796 13425.1406117836 25947.6514827304 19041.4994233875 13033.2881898671 15860.4164248027 30051.7082948252 16985.2188894973 18966.6950193166 18026.9903301582 84859.1103250039 45787.8282252988 14578.0306826315 13560.6051355311 18384.6119315606 27874.4681255023 22968.9938278311 13589.5409206315 11874.8395390335 24851.9221157028 16451.6108657085 83598.9826778955 46868.8647947746 48689.7150882277 26144.6667326077 26715.9429136403 17333.5005382843 20701.8401697942 18211.0573207512 14694.9121759349 31622.7231711483 18740.5220513603 15393.1535156 79686.769085505 45334.0664701977 24931.1428607041 19110.7678432289 14307.6619461348 19787.7179155987 33656.2269228641 21494.6617395813 22283.3544269857 21473.5800480762 16603.3747733623 85903.5127853492 52790.9451245712 49480.4240820612 18430.349054381 23309.2054343689 15071.077509493 24347.4325886594 27546.8359756329 21712.9438867375 26349.245450626 18948.5774998415 17326.7716563781 83255.0135792015 51498.318327047 19403.9528733651 25128.5440449344 26818.425300454 25808.8589740653 31718.0417864583 80489.8770349722 52588.8673468712 51661.9981155035 8625 10937 7080 7426 25302.3394321627 25232.64733522 21889.5112031612 22004.8946113912 14745.4579122067 14261.4778140235 57548.937376174 FA(10:0-COOH) 6634 26111.5684898638 7766 5317 7321 7183 15782.1911748206 13573.7025722861 11047.0169537169 10899.4906714609 11592.7838136091 10897.3451720784 89820.4594725668 29944.3188961884 29363.3374614773 8702.43062390714 17778.2093894219 14022.0452193922 14304.1118119426 21574.891142619 33864.3745350695 11135.4269409178 16515.4079832107 15821.735228418 91648.6726620865 27736.5659110645 13498.4314996362 16008.5661121282 18777.6809615182 23993.5471056194 23518.8804516354 12845.2915590038 8437.27670083834 49369.5297189957 16434.5252339291 88285.3203460444 28538.2491677344 28458.7441091291 19601.5901767409 24353.5314028255 11342.4311170067 11414.829910698 7262.46209666739 13323.1459239371 13595.1259739987 17676.9120853015 11520.8043914513 100672.784770493 27043.9676576431 13236.8856193523 13068.2306558184 8898.36658375764 15120.1302687714 32694.451887962 15710.389911987 12862.5954571852 27349.5766883785 11111.8471719389 89007.8016954558 28109.4264122568 28886.3470214998 25619.0710666052 18954.4552886288 20636.9098873506 14356.418992019 12685.6015699632 18774.564051655 21180.555919568 12674.6564437866 9389.31759815894 102011.052223279 29350.4427535449 18619.4602945499 19443.7808857372 35706.3970458745 17122.6022878009 25338.3511953904 96809.7391983512 27376.5251669943 29393.3720254412 6158 6985 6645 4441 15886.6810090939 16692.0464222135 10148.6250817854 10362.1042473934 12108.8683743761 10727.7934719602 27808.5303278069 tryptophan nan 1393837.41955516 nan nan nan nan 1435791.17012432 1432860.84547065 1067276.18914531 1067241.03693642 1144822.11166935 1106765.58959923 1484163.15881132 1426806.26800607 1400368.91680804 943795.684795403 1195512.10906396 1373496.057979 1024251.51129661 1635956.37488907 1953471.16593978 1104019.49824488 1508186.48648463 1685145.86378895 1549456.93546412 1443697.11973673 1177003.44992654 1557811.83151865 1518326.36898099 1653298.91311104 1672076.00893125 1842313.07812061 935841.337331991 1991837.85646167 1860344.59361289 1589176.5824202 1463872.035802 1444104.93990108 1755859.37271305 1555709.63317321 1051513.28697239 1124692.50019081 1109368.30929839 756992.401572785 1736160.16277957 1510795.72690891 1318475.34981818 1536954.47769457 1441231.95572084 1694379.38944178 1578941.84886074 865978.80187098 1754617.27068825 1736776.34856393 1377756.47102737 943484.141971664 2157012.9460995 1102196.82198608 1540969.6507402 1469690.56905607 1489839.81785669 2121561.11056223 1393521.98609983 1519541.60379699 1176059.2150735 1825600.64897071 1533878.50696005 1642162.8472041 889138.471960007 1170248.16353049 1591806.20311325 1453748.62399143 1736394.86267683 1870398.50116863 2018647.46367275 1271558.5168715 1858440.20104921 1538349.92309196 1423064.94612388 1456298.73661555 nan nan nan nan 1493328.31477273 1448378.14493487 1100227.99285506 1119809.70650837 1208609.9216807 1177774.46281064 1450797.1076989 indole lactate nan 3520.76286887087 nan nan nan nan 4466.75280770655 4186.31271561207 3672.88404950319 2979.23728303516 5891.93430178821 6698.2216218663 7289.74780519616 4031.50352566775 3591.28406815836 3695.39430621671 4181.25733181037 3569.72240340747 3504.44072697645 4011.42110415564 4328.8353307834 3257.7579474665 3412.02715707832 4287.25351676706 7706.21595161448 3976.94897138839 3222.97826848928 5189.92947545451 3776.17000972217 3887.88408080602 4204.75699229523 3117.24349125152 2325.16350248263 4882.68697299612 4262.5494645887 8445.66135689063 4297.51679782423 4987.96001269392 4865.13964868908 4479.3870002477 4675.83757538437 2053.03509353154 2899.17168476671 2800.90020939189 4330.73185878967 3884.88905590934 2921.74958277346 7926.01946579107 3926.42099396857 4164.82043071657 3893.05705370936 2823.67536742395 4374.039700772 4069.35731721732 3835.26522979472 3108.24571925497 4645.02884014139 3546.98260508313 6879.46030436372 4184.75790434877 2989.86332698741 3314.42830507852 2739.79204476811 4619.70178837305 3388.75559056092 3820.05878839355 3059.97126192043 5754.24115649061 2149.92104954331 3815.89501424075 8559.79335757446 4118.56964215402 4877.74802911285 5353.03150310462 4018.5573170527 3278.86745243248 4703.04882319255 9158.44716498686 3969.15463623676 3509.07922031669 nan nan nan nan 5285.15400477162 4188.37616751601 3003.20069756302 3106.54381022564 6962.75168265742 6029.05932964299 3721.12981477885 N-acetylphenylalanine nan 3165.91889528748 nan nan nan nan 6040.39710979837 4243.44837476099 2388.62306628925 3266.69777714449 3258.33439490446 4364.05815589532 20789.7121522095 3539.47046235653 4352.26466444452 1673.32417582418 8638.99180327869 2303.20735892447 973.166213840499 1635.38425819954 5713.38257575758 580.069310248534 4071.73097984031 5310.32428453115 21642.2578098568 3758.90903137075 1669.47114484767 6820.24774464259 4024.01188403603 7751.8397300717 3877.60973720894 4201.98533455545 948.788461030906 9772.23428024258 4852.46907010776 23903.575211738 3268.83075763287 3418.77095444456 4367.02003081664 7035.72043010753 1439.9582270628 928.054697361303 3620.15294770499 966.272487503454 7818.63835111744 7155.67812373635 1803.49788774894 21264.2699467411 3049.7869220995 6808.91001124859 3347.66783535516 3051.49062234756 4882.06581212933 9070.82330371567 1259.17379123958 3223.52498500043 1722.64934647094 2433.81441346074 14171.1998067166 3765.22511643954 2757.89576240493 3205.54761069047 3871.37684372891 2451.75224955009 2364.61885545423 5981.33193411832 1665.10694108152 7025.98166506769 760.652523002989 1268.17639793398 14817.8629985637 3256.01336954251 2376.35744211687 3099.06025676422 6389.91575751826 3666.44431408699 2871.35869756527 19058.1574213622 2166.51421541826 3856.22617895174 nan nan nan nan 3577.41374294938 4938.73222124671 2949.15411749615 2500.69445679308 4471.64579265679 4597.08943252456 3064.76613437339 FA(11:0-COOH) 11191 34554.4922721517 11080 10287 11476 9137 17150.6959104345 15779.7301653286 15324.8866168642 18263.1268403787 14777.3390793749 14948.1332510911 42154.900360974 30077.8064077312 33217.199332154 8948.85291299813 13310.6637245147 14634.7040921949 13169.1660889719 17985.6589409573 20276.9958535197 12348.5558333428 18084.8250966134 14196.8988476131 47704.0077739069 31284.8047667023 13410.302210705 16469.9480937745 14233.4133083792 14058.5750350291 15913.1063270009 11235.2240684668 14089.2820205406 19723.2658211193 17278.5688011266 44348.3101225548 32258.9356832208 36427.4362722598 21463.9192569588 22202.6960243327 16573.844906617 12077.5508688751 12260.0971841812 14764.0257665874 12755.9937355637 13460.6275190618 15510.7126575982 45046.1950499967 35910.4512159971 16006.485659931 15032.5139277451 11083.4137732968 13325.4734744399 29293.4793790794 17933.3854586659 16167.878146944 21414.1742383763 11346.2273666644 43091.7079696027 33561.9929841369 37838.9905584356 14454.3796075555 13296.0554266097 22108.8931233539 17718.1461537792 14545.1912436967 16398.8852707893 15462.5194139818 15665.7268902002 14506.703706654 40855.5101409382 34564.1014716881 17983.4464276452 14246.0329385975 18952.1443074684 18731.9247925668 22818.4719583314 47161.2259759459 35588.7147458681 38754.7684400942 10251 11986 12019 11793 19142.2948182518 17501.5015122383 18291.2763622498 18033.2652129787 13614.1647390519 14994.7938022671 42649.0811308654 FA(12:0-OH) nan 35245.0477591821 nan nan nan nan 56165.2100064791 49524.9039369853 25190.1458857869 16224.0288155838 11535.0408821924 9642.79121777344 51719.2572684748 40823.4785683387 43173.9895988427 18722.2361588703 30111.0903375144 27037.998986945 20988.1399006928 22032.2272612536 54872.6301689561 16360.6455554491 22276.4537099603 24970.8887267333 58047.4006462621 41328.4684809463 18136.4397148821 17092.9223362973 28314.0657881949 48151.8928261651 28083.1996366039 25102.9165565632 16117.0222676225 38973.9423585823 19677.168731153 47960.9881957315 39450.2190372478 39927.5577717368 29439.2095407233 46389.3616766654 18417.855847402 34834.0127245666 43288.1048554979 7357.19039651004 44044.6404470108 19770.5088245604 23741.8794792259 55443.475721021 41123.9530997772 30872.1725750524 30138.1111538242 12884.3714247917 27611.7602710665 72510.5766970831 22363.039052498 43207.9220814204 34216.6662815254 21387.2319289073 47050.4852963863 42732.385711778 41391.8705928082 22532.1852899239 38865.0229389805 26177.0126719513 25121.8253232852 42279.3999914266 42965.0169890457 39149.3248489903 14938.3284866542 19407.55095956 47665.7670350642 43219.304851043 23158.5909133964 30966.7710732583 46586.4844463183 42209.6100381113 50875.7348453148 54835.234846321 41075.6180332272 39020.2977892386 nan nan nan nan 53096.5464215492 59740.3155917944 15536.5180177117 24526.1770266408 6886.13235833335 8422.55276835941 39050.3383311262 FA(14:2) nan 92907.4585385566 nan nan nan nan 116197.4734751 113617.868177904 40186.3054665435 40367.7687096121 8098.14398108405 10183.8735974601 363177.929522964 92881.2979328118 92757.0721413045 38220.6103511682 100462.687118424 71876.5336844399 39939.1104170131 65125.2594571868 127812.402898155 55928.9541657095 35857.0507755528 39358.9949349597 370892.948729195 91146.4647272525 58056.0859632506 50139.3098473545 74365.8167775904 98550.8406945136 84341.482962842 35999.1106012898 31747.0789134968 116066.71370382 37103.4085921756 366350.977638597 92021.1434431262 95204.0634141144 82208.3413325242 124734.990000689 36151.9204737559 104754.187335536 49440.5395045286 25288.7601628651 128494.39693863 81234.1451379129 52770.8800257298 383581.778803699 97277.2059747529 94685.2871553998 66140.3849922803 44327.8298932363 32471.034905553 211298.786077642 103788.126022758 79871.7698512369 114207.129095289 57741.4106406484 391203.761631241 100247.153862545 104238.670225478 67665.5795926168 99396.8370020203 46305.414969294 90377.7909257246 142005.266256179 115805.488417047 62037.1045198414 45714.4241498246 43356.5863464883 369986.430299313 95893.4529262517 63308.5449009957 86622.6712252412 125345.284357162 110732.947183583 119846.355972219 388056.207323776 99560.2771972987 99274.0031278967 nan nan nan nan 132794.436308609 130072.948329285 47985.4376997014 46599.3462102051 9334.92534494476 10455.9634760363 103873.687749918 FA(14:1) nan 77578.5653837453 nan nan nan nan 97130.1480709447 92719.0850458859 32509.494717722 29192.5557065368 9854.59999099877 10060.8115399862 387676.639127427 83918.0068366314 81943.6355601361 27181.5823505459 80247.3505020838 55621.3889007798 30893.2391045519 63871.0179722431 136128.841815272 43373.9715524694 34364.9628202656 37452.8655991043 381829.922486108 79865.2661335874 40840.3745448058 42996.9367796612 70111.068867933 106977.796448266 92646.3877559627 36210.0859411405 23132.7917983425 118491.390199839 37167.7509825589 378137.649864756 82502.2374832706 82801.4383554148 86111.8589397676 123153.804420018 28651.4590772002 79988.4118464643 41137.1778845057 18413.4180392146 114424.050960185 74951.4197925363 52323.9525979611 392782.220187615 83236.3187649532 85270.4193534087 73863.5397443942 29900.7513481075 29582.7835680926 209544.497931745 82756.04815498 64520.8482142357 113292.27962591 40210.0734079864 392159.754388346 90502.1775205057 90242.7678413609 77370.5180355829 104822.189190993 44272.9154556251 70163.8183834252 103964.542217323 98562.8871052369 75147.5897604089 33974.4352549722 34010.2153117254 390389.055270541 89835.6612413893 56894.5866544423 102453.594053327 131019.46762106 95965.3347768063 164736.095517451 406121.536049372 89138.6061318339 89355.5431972331 nan nan nan nan 107738.459710357 105768.195430571 37778.9732867312 36430.3363605369 12185.9949412649 11249.0856615646 100221.892230772 deoxycytidine nan 2360.57276133951 nan nan nan nan 2412.38293764913 2806.16746495972 2841.19252818893 3423.34061910382 7232.67873915 3946.24693941169 3320.62423363286 2666.42863734986 2771.75900497778 4607.22609540255 2590.25061115703 3483.02122615233 4027.32581835687 2545.82516320237 1399.11169026585 3846.74226248129 1866.42779873281 1335.71512278585 3942.23416423635 2832.80416631038 4486.2202948075 2727.92863720401 2044.94445407456 2341.80943221503 1294.92770743319 2959.50317114428 3443.2705276997 1779.9336393817 1780.97164945813 2711.65301756787 2799.71476588449 3101.22666131942 1755.07331630165 2927.96932052326 3110.46814330288 3681.45195915717 2911.35874523611 3885.84932804762 3133.36048751945 1407.4314518073 3020.64372312896 4469.7833977825 3080.05038517243 1738.16814650195 2451.77309806733 5817.71972793073 3758.05013253244 2891.11417494479 3192.37964013108 5355.62683083144 2980.92879314752 4522.1211821383 5091.90329708978 3244.92987272805 2780.49190369638 1482.6630208161 3330.25269135358 2634.85541817875 2669.98625589069 5565.61883996114 4581.58104685858 1801.96682933791 3438.76214446841 5666.07480633784 4709.28189138942 2621.61966406577 2729.59775059229 1497.85013434083 1571.69976471421 3505.62249635555 2692.98672631689 4268.05408408188 2676.67257390682 3317.30709329707 nan nan nan nan 2440.67952280208 2842.37991364368 1659.77750411543 1396.65791849927 4763.97103315154 6231.65130144221 2389.11104599196 FA(14:0) 11304 177169.805828986 8200 8568 14955 13338 149582.46478201 153624.227291959 119455.659052619 96672.1591617084 67348.720247847 65286.284429854 1733168.03134646 184006.453532695 179893.51661148 145304.61205452 282586.492198565 106970.477043565 74566.0229935084 55534.4258276754 160157.470852282 61305.3186832143 151120.443730338 118815.091329981 1334832.42479814 155827.523984196 92345.0182882119 48812.6928415269 59122.2533149327 122796.430013359 137263.613886829 61012.4684470055 92132.2359852011 129912.025939489 59428.9647883009 1792437.37801372 181421.694332677 199166.398724671 93857.7065630454 88943.4703899207 113005.376979174 92956.3464222441 389150.236747331 73757.439272611 275558.714622667 82602.143531176 73960.4898762443 1552803.85455874 163980.28655768 201067.570809772 116495.355785746 179538.919213451 150050.924594009 148812.247468592 82160.655826083 249493.455534796 88867.6251287232 131799.614002228 1703410.51485126 176091.084833635 182526.820616466 93036.8153200645 154378.183105057 93948.2958218337 327023.313870261 255160.552491959 150711.858847227 117763.33264633 169860.479583076 242238.747717314 1484080.84928037 188174.377243163 66150.1351239086 143943.172978966 150203.854139923 302288.526472938 148099.435999171 1395693.63783682 200420.391856815 184137.459607203 22535 19797 12500 13038 212149.494243918 198610.836573886 139923.639643844 137980.343853327 102112.311441868 94888.4688463983 224769.836713806 FA(15:0) 7469 53094.6467864119 6699 5772 11533 11060 72439.4337110065 66488.1725560678 50586.4818954042 41839.2124791874 48212.5754179971 43456.04143308 113913.210973919 51546.6099825523 52739.4583809816 41810.0467998639 41066.4056632275 49217.0727817271 31097.2349872274 24023.6671267325 64723.1433877013 36692.9928394588 58074.2651158024 40214.0601585872 94685.0471055855 45591.364236301 32642.65367034 15984.5707610615 20820.3598298879 32602.4984330364 35205.6104755738 24440.2050502977 32959.3658415855 33780.7780044346 25600.2442430986 124541.419870286 50477.55844569 59175.6533734925 46452.1056344798 27216.1612101596 49382.6190673032 32653.6592437313 58485.949731186 41126.0005406453 40311.1124177737 29903.4051765611 31685.0420952252 103358.088620788 54286.6986118303 34201.7664208971 45579.4413629998 45226.0832224329 34837.8867088055 24900.3629029899 28207.4578681564 67052.7650874214 34144.2714478 43594.1165081697 115525.788927384 55332.3694443408 54186.9113548839 32181.978976517 39591.6280660904 31393.2311381674 46531.5340652209 49480.7681128675 53349.2642226035 39471.0126083075 49009.8320198996 61347.4606401797 108984.578821821 52494.1169770879 30045.0519874544 45647.8130309594 58159.2533697047 48245.1565667823 62029.5568885789 97863.7607839453 61865.6376568832 55419.7496485347 16363 12905 8453 9133 96869.8288697331 91268.1167191014 56419.951505324 61369.8741010457 75459.5494872016 77272.6930174981 62676.1619348969 uridine nan 385670.799588223 nan nan nan nan 410012.650008424 394720.062872764 409279.605170986 405894.335933252 24801.8320953339 26182.5385770538 5297925.97236925 365733.404219981 363501.896255582 134996.175386613 524088.495067142 283401.999979132 150676.01896944 332938.158211631 427270.598076397 269081.55763194 293379.962979673 382416.79851603 5224075.89537175 314539.533817492 127891.491353117 161374.169139565 236266.538650127 515922.552372934 1102550.67668632 528151.565768769 71766.4126965004 398438.420949988 342641.219032225 5085189.94487863 365871.361814697 382027.589349562 561501.596273321 300280.25055501 158701.981885261 206383.307906263 229394.799854485 160861.299552039 601565.905565949 252135.948391709 183551.798602839 5271713.60450048 360692.768238845 1294075.67870231 331406.500353046 91360.684918889 650549.445431688 392104.305579814 402936.212786169 258464.282057112 409169.918231289 115085.496712594 5043901.06533418 355668.074139995 368179.267864148 617462.042774076 272463.690305687 294316.779138411 300785.76197307 431589.245675582 409370.960203915 473499.885822045 84930.2998882455 136225.836143574 5107411.63773067 363322.977311248 378350.926407109 531793.958597522 539878.974293732 312975.872489992 702441.778796903 4923268.15417311 369020.076937386 376271.512869837 nan nan nan nan 373902.835865625 378107.187647304 357450.888757236 368816.595970007 25503.5771333912 25274.8923388979 362900.680240736 FA(14:0-OH) nan 61556.9181195405 nan nan nan nan 80782.4043462332 81659.7102113072 30689.2741178559 25931.5901741505 15577.348050981 12682.689923072 108915.055759878 62000.2908520839 60959.1193797587 38691.3151028521 52720.594066292 43952.2070919545 33326.1207513438 36951.1236351928 88702.4278984842 40862.5215310197 30171.6919862095 22064.9708799356 117352.148746193 60498.4487325195 30411.6923795912 23203.1005600881 32831.9606442207 69616.7530712282 41110.9414192794 31754.7202760104 40694.2560396813 59170.6876583689 30170.4434578308 114964.548713973 61691.0886007685 66509.0183840273 41355.225641197 68212.4557556707 29726.6297965033 78518.5183003234 83223.747099756 24188.3076482308 93608.0770016425 34661.4274402206 51691.3935964517 118723.698976235 59913.4285780317 64644.8997956696 59988.5174329679 39679.6451757138 43963.5117056737 100396.990405322 39139.1348740382 84840.1870059609 38889.8735821977 36879.8510415844 118632.365229201 63600.6680173619 66560.0068863628 42574.5466992872 71572.0455565817 29912.7500619884 41435.8701001578 77106.8182780327 85976.5496359559 44160.1277420638 32578.8474832112 53951.1346403222 119851.314918 62635.9845300523 44615.8884069935 57152.8798489615 66273.9019508207 100061.783237489 55062.5238605078 121878.664226696 53423.9838330147 63562.6069352074 nan nan nan nan 87112.3603471187 87386.2125615981 38091.1542185323 31206.0594669527 10836.7212713255 16111.7994270475 62910.6338637247 FA(16:1) 12872 695251.281557609 12720 12962 22900 18193 750779.09767941 738165.984425242 527716.036106306 356743.164928059 174159.670511444 173480.853168515 13530893.9900705 687758.465390414 667696.121107773 729448.086646679 1857839.46637245 347219.266574866 336706.760219495 281021.308997116 922431.808665679 222439.320973693 841271.736152998 757689.072532989 10785488.6403126 601817.579560866 389806.713621195 139205.549135367 265197.554786233 705586.712118292 1039965.87320639 254146.178928471 437837.903474624 579763.359238967 257779.404373922 13776483.6488606 693565.058951674 755741.21965801 506496.700218398 415807.769489915 500060.838063192 438920.726235115 1787514.66532757 273791.104140527 1319275.81922761 499791.889217179 411164.774005544 12369669.5759149 660422.69004277 1158792.44978874 653632.079338319 1075947.2748309 792184.983801429 680730.000717862 412072.32245853 901881.197727763 458092.979555401 496094.340128522 13057662.6529726 698719.263293271 703203.851381433 463746.177794703 713916.854529159 422248.214712058 1614675.88008626 1179656.14046615 634979.690483119 816294.790529689 753249.86447471 1032277.80091454 11600471.5021996 726421.615618625 274600.758295096 742510.523297292 870130.127567394 1099896.92860947 848842.7348472 11055158.2039986 757631.62788113 714292.115843767 41188 27129 14380 15202 1076182.81000525 974315.700250037 567530.020120566 526847.203252033 259985.246401793 253015.637119007 824098.857724469 FA(16:0) 191439 6230575.93100085 198529 187053 194038 184859 4275546.58897329 4464437.39550366 4082296.69790273 3009642.687005 1804395.19791989 1781834.08714099 25882376.3524787 6805718.31390934 6770830.0659505 6633277.6620067 8316268.83038695 3832665.68922998 3262703.1106107 3475002.07300926 7417752.0222808 2194097.54034181 7846558.98175415 7549715.63695317 24978679.435988 6033095.12783163 2980740.8860554 2581775.64713222 3819601.00019053 5878140.19453546 8020559.99872731 2460327.23711118 4677252.8282282 4650615.53668505 3559296.57039614 24221023.4345336 6677340.11434937 6598095.06468782 4059042.82363455 5945954.90955666 4837215.97363033 5838121.82916062 85345.9093316642 2386707.41345244 10099268.8253689 7611393.73496891 5160250.43048091 22749325.1712923 5987790.21723188 89926.41140119 6061133.49640656 7175400.71761904 7009840.23547806 7082500.86124249 3427964.35880675 6491099.40774204 3805819.15705244 4052495.35100681 25344968.1724799 6815649.64705672 6974501.79880013 4768074.52459326 9052127.0456345 5956905.53600887 78820.4589397248 63476.8310574616 6116683.2929884 5990885.63122856 5648954.87418378 9407478.38214847 24724524.5686778 7079817.41980022 3975991.34750107 7100241.79133415 8721614.41092097 91822.7819891749 7437972.24001888 24936468.490561 6469963.78899545 6764814.34086356 340972 289373 282530 267348 4804854.27417335 4809355.33328498 4482073.5819686 3707451.67025004 2151058.23043401 2252126.57162344 7777729.38111102 gamma-glutamylleucine nan 99637.4392885238 nan nan nan nan 109373.887079373 111541.287764351 119686.056970385 116554.596874824 7814.51419136208 8072.7762282278 150778.927261607 100314.328775874 98800.8506200903 112730.538069302 159342.377863013 115891.947050663 101820.509126211 121641.019413838 71837.5880717234 101273.72269537 78895.3136977382 82846.9212767742 154192.669952063 99700.6319309491 120267.969187798 79782.7390822516 86528.6817319914 72915.7977354795 80315.1740612482 92569.2506655159 98061.3150038548 67101.5896037191 83092.9897142496 148651.757607441 100513.651451642 96696.1751051721 81299.2755180352 96171.8121065815 81206.3300885041 133149.227840862 96132.0753816872 65437.5833822633 96156.0191596142 91370.5801236435 127845.551214038 144348.056879925 95562.9857852361 176217.062965373 82241.8081313535 9688433.43355582 107911.872139575 73416.1253390622 129308.335698663 102503.694409459 81601.6497452222 113822.220189991 151202.100470434 100643.271510128 95650.2917243649 106627.68395918 86008.6087456774 74711.1035636338 136229.386910879 157373.483262325 121109.759584571 98596.2515685986 118499.774425574 93125.9641373597 155277.555298385 98660.5414867959 108909.034667557 88945.0651526071 79509.9629885277 88724.8999676751 67078.6257100377 153962.113587414 98399.6080813559 96109.9510828289 nan nan nan nan 114087.372401388 115653.979606322 116943.015150987 120796.789207963 8805.94037321245 9434.23110186066 96967.8762226671 gamma-glutamylisoleucine nan 10714.8423787812 nan nan nan nan 6786.47580396167 6752.95861814875 9464.24287409592 8459.95520119544 1650.47542946777 1669.43693136317 18810.778912046 10762.3088493862 10369.4493214046 9905.86132942441 13215.3041485449 9324.80560421224 8602.66608858583 12626.4264832376 9114.34212963118 9381.77600925558 10269.0457102264 8419.13928774777 21602.3056626546 9795.03543317943 10954.8007575408 9470.2310421655 9072.89697404857 9125.10883209633 10919.1104172225 10724.4052812487 8405.21938510486 9589.03435321957 8890.90181658522 20038.2567962944 10346.3364623383 8916.31251666753 8760.42363528751 9830.61467227374 7683.42183829102 12627.6550283438 7304.05694642046 7572.58907975793 7676.31723814767 9450.73653545425 10503.0427864186 21049.3561822412 9756.20657454652 13345.1174776814 9609.26442029859 10413.6774124935 7599.07616777614 9601.8630497168 11166.6834703344 8310.66836112302 9386.54929926949 9591.43426984559 18248.8721642875 9419.72177589553 10445.2036460968 13464.0521088921 10301.6019940332 9141.38287356817 10890.6697184976 14039.5989330861 9085.95755335028 11611.4040294116 12563.3574641433 7932.60953803933 20724.864914836 10595.9670979946 13289.2539318637 10555.6920580314 9354.26564237952 5814.78265453601 7722.27248087253 19750.4251869449 10547.3532702645 10745.8132435058 nan nan nan nan 6593.12230613449 7024.68992487021 9395.75367694204 10010.2557100827 1860.85711745203 1568.9978002411 9890.99961199722 alpha-N-phenylacetylglutamine nan 5489.27098846284 nan nan nan nan 6053.17216278915 5181.97212528086 8221.37189132988 8142.03080494257 nan nan 9602.25945378381 6509.0977024702 5953.00247436581 5504.29724528017 15886.7072620143 15699.3853843177 4446.53161333438 4915.42240518183 5126.94576477379 8259.12133143011 4436.32228335731 4179.2710796308 9375.29603677311 5727.48981427305 6442.48162705532 7565.50457261077 4291.53046614868 9425.18989035363 5968.49520972578 4294.01788740052 3373.80269915335 nan 5183.16490175026 9990.55561279153 6107.88715986074 4068.80286817284 10551.0636089978 8375.7897973718 7892.06068387402 6983.5200190757 4059.0030658805 nan 6910.08631318483 5729.24742024043 4991.61522752885 11715.1209039465 6174.65960318109 5498.57333147875 4446.4382069506 4219.15481412813 6113.45550723362 6933.75717504162 nan 7565.3697585668 4489.05239327356 5314.24160049974 10222.09904461 5832.15466448065 5588.60306011717 4469.63118717341 3491.48135540319 10760.1309127815 6178.85730426249 6350.72804732808 8680.02458463337 4030.38649087951 3734.70728371088 2944.96592770253 9998.47969578682 5498.45704534035 5471.60021490757 3985.42117861025 nan 4699.20030824582 7912.51177799167 10603.9562591508 5687.76968591033 6146.76184896582 nan nan nan nan 5215.21390367496 4466.95009774961 8224.28282151318 9256.11826736981 nan nan 5947.33496065562 FA(17:0) 6351 100520.497087756 5661 5528 5058 5153 131851.421555363 137838.685802143 120715.324956756 82529.1044552328 71106.0759161098 77645.5367268304 521301.913955432 118844.326752973 105063.208503303 136721.633721005 118216.686432033 105968.880816565 61989.4373943914 53056.8700271734 127643.697346693 77961.3877968917 97191.6513369575 71521.626323727 405119.649724599 98079.6077285902 92405.3296796254 42271.8383538447 43910.555303329 66651.416847961 91177.773616807 45729.7169531421 101847.87325578 78942.8934010443 49484.2981555368 545046.094826464 111244.965677928 120293.174728283 90693.294055798 58857.7210681076 150890.804253978 109525.295364293 236077.880866254 101005.016635894 120686.192268058 101392.251552992 121031.905743436 528271.477581957 108848.497065329 111471.24449553 120248.648484528 118955.825898097 109034.380562485 68814.6838591967 105318.339500047 194075.890714764 67511.3802342762 143254.103255827 587522.602402069 149156.739494062 154444.658300268 78135.9682893116 104493.545686509 103494.974616715 165300.127844627 169866.112893776 182201.893654531 108933.359511998 136489.959652008 293592.978811755 508677.523269314 135594.244396157 54015.774975191 113068.487483841 127247.332317073 254698.939766866 164413.327865634 511870.634221504 173683.46523711 169841.693187243 8355 6313 6546 6457 214275.081438339 186968.520896186 148830.378296678 129085.859420603 121380.398203913 126104.61916926 194686.694495806 FA(16:0-OH) 7000 82080.5350097578 10381 7027 9345 11723 121246.126606229 115865.229946727 48273.4503128839 37643.6611921127 10552.9255483163 9931.88938453744 420215.17293645 74421.7142802577 86632.5433182425 50162.3408606931 59498.9399604587 63005.86291942 48499.4180606146 58649.1106133599 142289.708200213 48109.0843036518 47410.2458670938 53557.8752059988 209197.361802524 83346.9155844004 44920.8977691473 50179.7765502876 51303.0326263269 87562.242192672 106345.189376421 41485.5190659643 49310.5623065888 108984.958228387 47282.1637921556 207607.050988944 79152.4314050412 88443.7366273976 68776.1592212812 108529.645163132 49890.4594741631 108847.671384716 101073.979836812 26057.7705377318 106590.435232276 76216.1116496482 81578.9504605476 467703.525526278 84444.6905660232 77049.8094770185 115123.693693979 44918.1168215969 56878.7926869082 61785.4019670177 47469.5721839732 104665.885236042 67824.1529872189 68894.5982982505 452892.564440884 87398.8523751843 87363.6932862788 72013.0590771084 107048.295238046 43451.178190631 55813.8262879403 98353.487312367 132711.019448597 66049.8589089553 53637.3320722655 87356.5006940075 207740.478380007 86823.3064122964 53060.4580647595 112817.795233612 107704.676626659 123352.016421362 122581.228475766 444442.174746978 90277.3289555158 85819.6220663718 45005 27334 15075 13772 110370.54959202 110005.51463322 41243.6078315266 30824.9939851251 44232.8604037841 17606.0243852477 89705.0748204288 FA(18:4) nan 61225.3171911816 nan nan nan nan 32210.0898133112 33271.4623798743 23957.8088088192 20510.4078610682 12089.5287760884 12082.6046348265 1116720.49500253 61572.0538465621 60543.389213173 29731.1269181981 177510.640874825 21300.6400178096 22832.3362387867 39629.1565509008 127936.432215937 10337.5603123728 64538.4328195284 71776.7919839035 1056748.07029944 55756.0659532361 25619.5912929474 20120.2623745715 38188.5624363411 93592.5496653069 115900.223873853 35252.5694755501 25320.718962337 93893.853574222 26001.7557813566 1043931.27048038 56022.1259156672 60212.2838239502 47849.2587670352 65718.6382289505 35264.5780869337 37931.037402434 106189.462849144 13518.8366631392 118343.674926606 76483.4370527815 22082.0179783626 1008258.02678099 59461.5898911802 112928.737047936 74275.5677770627 44328.9814108295 47967.6768182825 111611.083582543 33385.7202865235 44101.6273077707 67779.0771761322 21846.7212594772 1097797.13839892 63057.3668768659 58953.725408291 45094.0511425786 95125.4191027334 46566.2217204105 121474.388413283 47377.0674400111 35918.1361070545 37233.5027193068 33842.3975737322 68812.9347383277 1082120.98722669 61770.9229443303 31601.4556056988 81710.7579090621 73379.542852219 109818.632053833 90087.8342845878 1059773.37350478 60109.6595438529 61353.1866853783 nan nan nan nan 34585.4380903312 34459.9402487446 25055.9223004494 21941.8843491137 12069.7774452797 12851.2916956055 64161.8750812489 FA(18:3) 2945 792937.531269038 2953 2917 2622 2674 717208.067110564 704577.617811093 503861.536872526 385282.565071102 97822.3359797632 91387.2512362851 8203328.44076591 824499.858016567 821260.913786109 657804.901964243 2227035.17711946 370963.587023434 395056.998829568 540775.848480173 1240084.69791859 199815.829946217 883738.528167958 818113.88122661 7961074.02916939 752502.041003622 419860.135701438 263175.202525461 492851.543526431 818711.009200559 1068033.9798373 429313.824025033 487988.634506925 1074781.37150519 377199.352672418 7789901.16452084 769556.369155598 782252.025569385 581345.145719238 825410.88927784 517554.08992279 656272.366349463 1348689.04145922 242956.660053473 1490711.205958 843615.418882528 481171.595080107 7914229.06133051 730688.668954851 1524231.18871148 939486.829425946 724549.049429525 818454.106365112 1511807.93224534 644746.922391763 712057.609619751 837733.167648915 428367.853070348 7968710.0421015 812211.702767482 816077.581084035 527737.113887933 1005556.62227637 668030.789490076 1829703.24879709 848760.170218842 675906.018129544 693258.645420005 614495.708046786 885475.877266618 7861589.67390419 820428.590374547 428792.671716066 1126444.26056035 978578.676585998 1437406.98919521 1047520.96140548 7955989.12142403 798062.467484184 802281.282770843 7804 4994 4066 3249 717564.37493084 726921.917823735 495746.830131989 431274.866800997 101509.847293998 110096.768533575 875498.965157397 FA(18:2) 125035 4583714.13178973 160244 155011 146619 142898 4436606.22761312 4544854.83695213 3933627.02233497 3185793.67457664 1180497.56364455 1131398.37250985 25393010.023109 4859665.49863507 4817454.92247605 4727555.40744909 12949938.5672749 3393641.47908713 3025717.06803896 3085715.84741277 4805460.12234191 2196331.18396018 4560731.62416569 4272467.04877913 25107743.3783751 4464166.49919127 3546830.1459752 2198591.11249246 3109412.83247696 4219475.0171111 4878339.44464412 2359806.40951505 3790159.29615787 4917259.11345297 2841855.71217016 24447373.836464 4755530.03112407 4715019.26682951 3151009.29333936 3989001.76333642 3940398.49908888 5385155.55907567 8740921.35447835 2281155.38563228 9699308.66979788 4272585.89536759 3852552.93812008 25118596.7729049 4385841.14379011 10106545.8823353 4351576.18717298 4885997.13763896 5289318.01823399 6724395.30705075 4779719.10158582 5112896.58287919 4005038.16003958 3451874.34394183 24893060.4143561 4950887.76289204 4884081.90437411 3192441.58167595 4962790.43081677 3899019.54172037 11644365.8541914 5802498.22392398 5171604.80892359 4743845.33774955 4266177.55162765 6172888.84033241 24466140.9091047 4819612.71362368 3130792.07698736 4832141.52301957 5137479.77244518 10283423.6946441 5028231.8719058 24436182.8023091 4687304.99466526 4727938.70357748 258802 182556 148276 124230 4582837.54134337 4563147.47039253 4065388.21662314 3584153.64501161 1364332.54015898 1430573.44000141 5138278.77998375 FA(18:1) 36632 3687892.53873301 39325 35994 33875 35091 4216110.54925064 4438773.18402178 3858688.32324146 2834843.90862461 1652153.17233546 1679929.63261648 50129151.7122565 5008354.49169716 4625401.45289787 5264893.58044318 13037507.0602252 2714281.38624542 2180085.08935409 2070931.03655751 3870916.72099481 2182050.67259252 3951585.28454471 3022253.40275516 37351979.6344442 3977265.46143771 3990539.8727408 1511297.34731015 1707786.49519968 3293483.45920614 5095995.56846129 1309656.72925608 3332504.38717869 2914945.71772691 1985559.28663928 45475329.2205314 4407469.20243599 4465929.34082685 2911284.3372742 2362860.94382434 3941897.82344416 4007704.59208122 13144750.094839 2731100.55233209 7920627.8255334 3829144.99916102 3506993.66063552 40924576.0423829 3877960.75116354 8726908.27299052 2729401.26519171 6012253.87631756 4308939.78664567 3541381.72254208 3827024.54843544 6483571.23757512 3427639.83521614 3847215.56499236 48689979.6027901 4858015.27459036 4920684.90680214 3013440.70240408 4684030.60914448 3457194.42346455 11577891.9471405 7377122.01260728 5690716.46120765 4856207.12729804 4898783.17643618 6928773.43017256 41593037.0859358 5095236.07050406 2035357.74612842 3322247.87013272 4504068.11087933 11298190.5112486 5119921.82749651 40190691.5649968 4905602.45661179 4588750.03850689 438406 85783 67895 58739 6073991.88380686 5415894.712942 4218425.04654357 4041295.87836785 2531527.97653193 2458259.67004249 5420674.53103434 xanthosine nan 1282221.53724639 nan nan nan nan 424708.960687878 428105.030367927 1404834.47275159 1401944.61203441 12228.351953641 7196.70655742959 761813.209709538 1294570.20224248 1305534.26888354 70083.7863848785 503457.618033367 1957004.12033617 487591.486801482 2088671.70845246 180308.848735935 564001.893766592 1752068.95534499 2548681.82024181 799974.037471351 1299165.93670037 446471.901609796 588139.176678417 1423182.8163865 2396895.1442255 1117432.83200978 3464532.7868556 107234.056179229 256167.66999456 2598529.72732587 723101.208396561 1337931.36015144 1336604.02703406 2563539.95775393 1309082.71406858 667452.903532713 384979.956900262 393347.302590164 414790.772228989 1585076.47398631 342671.696768369 872278.897109598 726730.406694892 1314066.35790003 6144114.80693146 1679168.65503028 6428380.49703348 4959241.39897684 766914.25733034 1379401.61265884 314188.455433635 1446391.89204406 395032.196197498 757393.537379115 1360653.1958217 1301848.00282692 324384.149776152 556543.465979622 1995730.17566855 505923.775305687 1344867.02984035 2348628.25944295 2267955.81016769 145896.396120503 482966.391233479 718105.831444522 1320084.12514566 1283430.53331321 1682235.44380526 1145291.14335364 1088197.41940763 3366863.64081751 801631.41862826 1278700.10835193 1281297.14904063 nan nan nan nan 415456.635953157 414909.432407174 1466444.55718519 1544150.11263482 13825.7174450639 15672.5040225506 1304161.10584425 FA(18:0) 191242 1907167.30661464 198848 184199 184644 189839 2061832.28205283 2071133.85890754 2264492.50859381 1744672.52444805 1990779.20134936 1947117.17384134 10757787.5455983 1781623.37615094 1860452.64997586 1853410.17885612 2002418.86473443 1943305.83570727 1578596.46142682 1446401.73244945 2106310.65375542 1512787.54118912 1869045.90035516 1555568.96833749 11124498.3109492 1780376.76357062 1552305.73703161 1363406.28504871 1353674.19108924 1480733.37227298 2027438.79526572 1672964.11990272 1562841.09715399 1760697.66019775 1656275.4434146 11341648.3632042 2022422.68349067 2038174.51692901 1644536.9878029 1738227.9823854 1893138.7100511 1785277.13317343 1659765.68869851 1275547.77448294 1712983.72864727 1726782.52382708 2434838.33078483 12330140.6732452 1915078.36135948 2037872.04107274 2918750.33109447 1970058.351737 1929031.29946219 1593023.11964731 1794218.28126564 1554591.50252908 1662966.27283133 1564131.18984516 11234706.4819765 1902832.58983685 2044725.29455831 2099960.48790765 1839132.84960531 1789987.16381539 2182889.94301239 1496347.81688227 1838647.63567214 1679205.52008171 1853202.87294125 2670459.42823025 11577244.726056 2127758.44937496 1789302.33465547 2449385.90597632 2061306.4825437 2824817.10665805 1789946.35998306 10840213.5802454 1859922.40719403 1857099.7513804 319390 276950 283484 270458 2334961.69747466 2196775.36551418 2592202.67678198 2255302.23838175 2138472.59388266 2389810.5588214 2806900.01517794 FA(16:0-COOH) 3831 94807.0243165966 6090 4000 7071 5832 39976.6315381856 38251.8938461538 16813.1162732688 18038.2162727985 19365.1977489173 12362.3958959148 519607.233181001 92038.6222152216 92707.7148126876 19759.5628501581 35124.0611734916 35758.4604154319 27744.2080880741 61695.0538795379 103201.463045615 27367.1185766488 45031.1949771496 57377.9078527556 537775.193883819 102777.344327973 33195.1635871379 73152.0209148119 67282.2601609022 189956.73122587 270945.180558445 36716.6661259531 28537.2476471122 158629.025212154 58493.2618527159 605230.41569198 100883.968546349 84604.0425238273 91428.5639798095 138712.687057358 38143.5955012644 31021.5221983692 22187.3203727119 18531.1836844226 62311.2475012726 91182.0732411916 39223.4411047945 649220.659331737 106535.43276203 49235.8222854471 55390.4825112285 24196.5286104203 61676.8981557684 162820.860151329 35555.266320664 39366.668238494 128184.696931642 31951.7961697164 467738.479815336 93973.1691142042 95002.40376049 91485.2247189772 108615.76400356 52525.8724554815 27406.8092744146 68351.06857966 74601.6886686771 75324.1730133978 21828.1130226883 30186.1572446164 623333.745040054 104646.140496262 53911.304675649 93292.4931388933 164228.320452945 41025.3614109019 156933.773552157 641554.172296058 89942.9181633709 106545.651541894 4622 5753 3845 6429 27265.2974502943 27011.6844666956 7452.7457543842 9621.07385379182 17142.5633948553 17680.3675926632 74843.3289578617 FA(19:1) nan 30678.3385562605 nan nan nan nan 41528.5816246467 39567.0176755292 36490.9997984104 23781.8910257891 12749.2557118969 12253.4648656118 340014.134126051 30195.6914187759 31776.6550125174 33750.8370003851 95829.900443276 22526.5568009221 20769.3365190461 15554.0290032356 48260.8159225626 15787.943566093 32291.6197177381 28490.8874431024 347902.894248271 28121.6810119146 22133.6254816398 13734.1859928495 19547.2346133803 26767.9183536182 35170.3882983564 17822.6928888795 27983.2003627909 29749.8495951393 16077.1592495435 352701.13076543 32219.1472626083 32911.1939205771 25061.3211897743 23067.1325566783 26739.6759295953 35817.9854303247 61792.9791735876 17254.0618917889 62520.0231726596 27320.8355942049 32459.4979229149 363970.50369063 33177.3407131897 63507.4894524276 37581.2848193628 41941.4396466733 35964.6373784636 38122.3521609607 32462.4427357782 34270.0622572922 23662.9541619262 29541.934765541 330824.946743875 34191.0712175385 32494.7505284068 20238.1615600731 26801.7398459872 25521.7032074623 107113.558812501 45003.9013802953 35462.0822321509 31592.8520279088 37020.8562313723 47984.2395167649 339611.176745556 32311.6880553943 17722.2631930761 34379.2277540286 37112.8610165889 73015.3464844977 32740.0919616472 327458.659943729 34297.6786782542 34111.1339638128 nan nan nan nan 40392.7933338031 42621.3498409064 40969.4281193486 29443.8969251663 15189.0161827371 15874.4049500224 46124.0342519896 retinoate 12943 47139.6605008153 13425 11070 14618 12426 35840.2473652605 33012.1191099061 24297.0657911868 18752.4193351677 20367.9976775801 17933.853169326 81060.2814780832 41340.3590013806 50422.9897910264 104758.160847585 37224.1374771745 20635.5141414106 28019.8211793654 20283.052249163 29294.9092217852 31912.5215732493 28700.2219351325 25074.9134566006 82609.4059780047 43479.238664077 29397.037146228 25129.8225214594 24177.2205314557 31779.3504432521 36983.8362021187 21901.5494593263 24387.7387761284 246557.014259791 24814.0120289667 78234.7344290796 44760.0785023145 47841.9479192944 53407.4155384803 24028.6503722265 30688.6713836956 27515.7772853445 18794.9603059381 19934.8904644257 65665.1144147041 31874.308193239 41183.1970118796 80419.6767674192 47281.8757018218 52829.7745872168 41115.0166951467 34864.7925729557 33950.9973615018 31373.5638949289 28520.1542925962 46191.2638382333 30231.076503476 23773.2811246779 82334.7475736815 51476.3819468704 48029.8171430746 28417.4727172137 29703.8513146722 25387.520793305 79611.0058904576 35118.7216199388 31757.4301704063 22519.6011324649 38939.4575530352 38123.7935953335 82447.8347916025 45757.1688975175 29675.7836400167 35244.0763011597 35103.9278430596 47829.0118695741 34174.9333630114 81786.523389893 47431.9760880314 49692.43193313 32935 21670 17524 15144 34634.9141365133 37108.9114337562 27421.9592863468 26719.7414954595 22860.3784298906 22529.4545647857 51367.4113533295 FA(20:5(5Z,8Z,11Z,14Z,17Z))) 10099 6825602.60686776 10052 8903 10074 12002 5006667.93665734 5007939.97196802 3418755.99813161 3001601.039335 11402.7972206249 313366.541320109 21139933.7786388 6984927.56130973 6868305.40318777 5180456.21869112 14000576.3319357 4402597.10204385 3448695.45678562 3605989.26132881 9044472.12794585 1540384.74143084 6013628.81658448 7119988.5971848 21537081.3080301 6564223.62888954 3056681.15181255 1335142.94143761 4789003.78371578 8276708.18355399 9823932.46243653 2290357.65927211 4670461.07330439 7929879.54404459 2400280.64368318 22006082.3244874 6832141.7879028 6789950.22239262 4689413.67542126 5756420.89071989 6134889.52282377 5548541.2772283 10824086.6444703 2069096.16052793 12330290.6955989 7180861.95768517 2536665.36145525 23271026.2689708 6591110.67000154 10872664.677994 5372554.42323661 7396154.79650222 7742693.358097 8005896.01241921 3536226.97330475 7084857.84703392 2894149.70391903 4233875.24939967 21855206.5198066 6732649.19143777 6491137.97869225 5517148.39520124 8069031.75230937 5421354.71552515 11147937.785966 7610546.41577181 6510678.75176805 2875532.36490615 5058320.51944095 8326193.46373299 23020521.7843514 6872704.95402668 4055409.05460432 4709134.71275989 7372550.70623292 10469779.313344 6740263.19338051 22233858.8784566 6721903.14663959 6616341.97093144 14695 13118 12482 10417 4905340.53848201 4831954.4537603 3363544.81885995 3107637.23795324 306345.38766628 316353.132978118 6853333.27775429 FA(20:4) 29250 12706199.4750283 36628 28336 25105 23326 11035136.614802 11822674.2362842 10416305.6307362 8600159.33171531 2361744.55786422 2310753.33482122 40199711.779078 12913955.3163589 12902733.1956298 12544904.5368716 24403005.6912848 9202762.77771705 9238117.07564407 8779161.88788338 16313398.0750312 7186499.70641365 10023254.755897 9391229.83440352 40315996.5978385 12272144.8039538 10066167.6616206 6222719.41794097 8961280.37766513 10647429.3071974 14725105.3148794 7446443.12017537 9349829.07589758 16532511.5931587 6716860.76328402 40011098.01729 12777206.0400343 12570451.612758 10389024.1294181 12494838.1810099 9381269.22598346 14128370.6732458 18513057.2144707 7228619.6015059 19222213.3968998 13387627.2248664 11948327.0431648 40059325.6487861 11900647.4433114 21240909.0608466 14583662.7258282 13673317.8154892 11713452.2291068 19778479.2218062 11576252.5397684 13202313.417621 11532060.3510314 9167859.1254341 39478146.2111388 12581521.9869711 12576784.1854858 9924511.4460929 13990374.4686023 9903807.08163215 21868198.3356664 16028780.1029689 14839153.6625725 7770156.72404289 11567241.596342 12679015.8216369 39592026.9930989 12456263.7614032 8803168.24168746 16112837.9758163 14679201.5268791 22843662.1818906 13956975.7366209 39033254.8363226 12122271.0212137 12202273.4185723 80180 51639 38818 31922 11046445.1533026 11029364.5226586 9875155.88690536 9030000.93396775 2450714.73609924 2434939.24211053 12457382.9124334 FA(20:3) 5287 1371295.68730916 4160 5508 4022 5636 812406.708298413 856180.787113284 852248.125905628 569432.196161229 134219.80713298 132326.998348752 20169536.2408331 1515757.13038678 1521795.8890656 1709192.42278025 5161109.48225206 626047.230504702 701688.161500215 675915.246154832 1396105.63292032 408982.876437076 1424053.75647514 1121244.54714435 17946578.9966838 1444251.04828085 837189.788398136 333574.9371599 674525.786021174 1070875.27258494 1680390.09152829 427920.789654391 1100021.41615002 983150.248841053 470972.946837613 17704294.1741873 1469678.81587578 1460170.24056197 764080.285479485 1151968.43939535 935939.569625676 1548398.65424806 4120451.46878549 501778.14245104 3667601.89105864 1438253.9317653 1327207.04414549 15616891.4691364 1370224.64903138 3850751.56799019 926495.462891882 1896858.61724544 1834207.09108052 1868159.48927705 1212580.43977265 1820937.85017517 916521.080822676 950354.804685883 19189560.8599455 1516342.00493129 1501778.95010407 754052.131130753 1418211.97388322 991352.634677814 4673676.27774757 2141450.95290604 1666110.10908801 814800.749026687 1410529.46402749 1686559.64756378 18903108.7448075 1500374.05626586 673556.577145752 1440929.20184108 1404655.3246578 4469145.1867093 1461821.29676591 18715121.8788624 1456748.61842576 1480215.0212905 10453 10869 7355 4636 815354.266989646 831291.914699337 783727.913621388 612751.654915974 132822.354394697 133897.995320496 1525666.84559686 FA(20:2) 2024 271057.056889152 3527 2974 2291 1903 356571.599664078 349802.048848182 308354.520231428 195712.01721401 55249.406707533 52789.128490675 3682619.91386123 274191.665102254 247696.286012164 455336.18110029 1097396.17951908 174072.87154242 152590.324871847 78627.8582486432 227301.760497896 128949.8717875 194197.218921715 134849.857339928 3032096.60760831 231077.548300612 213186.57773116 48696.8101355111 70547.415528643 115437.757444067 195733.472365857 57769.8657666247 260127.694609517 161780.149006509 58363.4358530703 3832242.13552862 273064.65835025 273025.808755464 111892.672760973 114567.394698635 264459.873337687 321804.865379292 1040841.23357767 173838.35191079 476321.647437369 149879.37383863 263978.767247602 3663563.26502401 265920.610980249 651440.828817138 141787.271599767 550016.404331202 318594.548494344 219355.619499032 351830.477399172 460752.680164064 105179.714273721 345083.025014573 3656621.37920362 305522.784636528 295762.186213385 100425.933072411 141193.12639665 135688.055546899 1155926.16320778 740063.262516365 481234.152926527 170968.413422873 362700.621165046 644949.154048281 3402215.57840807 277300.502821877 63077.6022564845 181285.465400782 212276.389762516 869607.199495754 233577.291275556 3059793.81706753 352505.596322386 344277.426361087 6441 2525 1695 2801 455831.842755228 407412.257530699 312156.26402738 263921.072208823 70810.3613237956 69385.692599284 369475.731315307 FA(20:1) 1057 267189.116446245 1647 632 nan nan 190748.335933204 188210.877649558 195488.763351003 152448.743903971 77786.4538763252 72563.2560085343 1919260.73209352 267696.160743102 270873.131938929 168081.344343565 796475.244295358 187343.539086543 198356.708323621 179817.865957326 394120.660832161 122336.236547293 212167.623626546 205188.067785682 1989291.05294703 261749.308309923 210564.454884335 98062.5040813206 153597.675176061 193390.201786271 336119.569392352 136101.475394231 220264.812343904 254340.160791899 117183.573437812 2098756.09028836 284915.653511054 285323.631336798 152303.409586873 225439.582319167 193314.101558644 224598.230717915 376759.106476895 115783.785592662 553986.957372988 177196.630615673 201940.41408491 2330926.18318205 289267.39830391 401668.368964507 210479.342862884 292666.018664355 265402.688075884 383164.681665789 237192.080036932 187193.394742298 197420.596520804 209046.170845161 2115759.87602954 270702.853833111 261040.793447458 206090.220426933 182577.25582374 141388.142250177 540650.014122968 318747.291689829 225663.099628622 291404.967327018 239955.198990714 234415.238711641 2383811.30173482 289487.217654973 173050.682102872 265538.401661608 341337.907128379 404949.668489772 222174.066246593 2114168.97614082 273523.43878722 267951.094242701 7134 1643 1996 2650 204915.359326206 212663.241001487 224367.857829071 187461.728362734 87279.6624868134 86582.2403019092 334132.004822239 FA(20:0) 3745 45103.9604713401 3635 2940 3099 3741 31910.4327358182 30812.9551246543 41936.8344035782 28328.8975587581 35525.4123505603 33476.7863648741 116768.152995778 44101.0849010584 41970.7461548263 44521.8461117662 31105.4198793639 47056.2023887498 32914.4228537356 27916.0954038571 42836.9152556443 28435.0242811334 36741.9168588088 25032.3128529407 120583.27847852 43518.6935085998 31122.0221116362 18873.457265354 25145.0475258452 22180.9299941746 35391.5158545501 37382.5210387187 43746.0658145966 47854.9778047671 36016.9715086545 118632.452940149 49313.9579757447 47106.078430377 28583.8224788468 31676.3833734444 49638.5896309072 40727.9993824812 31126.8794228021 28635.4154398169 31486.2290747561 26754.4398545167 63142.4339844269 122188.116835996 44926.9078850192 30516.1142577069 61830.5290750337 28378.4324275986 38309.5255367438 21014.9100810599 37066.5978348219 42463.0224457795 29813.0756243147 44099.2846022425 131357.932671327 52912.3629598934 48079.8712643933 45166.8911093677 26509.4131771733 32713.4645367904 42520.9257089526 32761.875994698 46361.7283009233 38163.2722209186 43421.5597491589 90239.2368203922 127624.716797906 52181.6984781089 33012.3220357773 58761.765026784 35080.4200926137 61097.8244441157 33819.6193961769 124658.531952283 48873.5121466733 47801.5411134659 3971 4783 3730 3539 34478.137787661 37296.2558707252 45465.9753990688 35769.0483614888 38530.7212111438 40631.4103398243 40704.6989646181 FA(22:6(4Z,7Z,10Z,16Z,19Z)) 20060 5656790.22485427 25957 20519 17861 17328 4677567.80931216 5003964.07251661 5470418.07544165 4278241.5777387 1650362.18727519 1594557.68751822 27346877.7541668 5661835.12390032 5747276.32635048 6973116.62127729 13385626.5876125 5971857.99718644 4011591.29619605 3247776.4877816 6731644.38281465 3233017.44699488 4815493.12305573 3961297.51475882 27455741.3508496 5459532.98367251 4377789.89773825 3890334.99602679 3962740.08574704 4413369.30665223 6442452.12191059 3938313.42949332 5409474.38848121 5061705.05619687 3854839.36294023 27157680.4841252 5662137.10441618 5618519.12730423 3690625.39153977 4071033.91634157 5087219.20211787 6907561.07683145 8375533.77945395 3128537.88417408 9373863.17584084 4592460.02007958 6961435.25800108 26993889.9099483 5445883.95763304 10431600.317573 6467931.24293965 5984811.69626188 5418668.66631643 6211426.75696751 6007297.57068793 5183705.09935255 4594275.28365793 5283211.72876566 26966619.8187174 5674913.36821781 5592850.63710102 5753339.69838257 4813996.40504764 3746516.09930556 12789825.2790986 7180074.09863342 6493416.44066101 4062258.77337103 4891585.86585742 7025575.09212448 27100802.0998051 5526791.77447656 4029494.11235155 6325275.97613056 5234344.48453159 10705578.9949752 4185143.81920457 26560096.2541253 5372040.0115122 5468161.01590606 37020 26344 23170 18781 4707808.56116972 4717903.48904901 5114146.1297044 4551093.61401967 1661304.61456876 1694332.80451948 5423031.54132616 FA(22:5) nan 3227746.50516086 nan nan nan nan 2444463.5917398 2526552.31418942 2413513.75475238 1592940.69247491 338481.076759725 344358.840256033 14660038.8857542 3390467.02655991 3419808.06104308 4986856.09656485 11236611.9448682 2408040.78250249 1901728.77166252 1150347.65745806 799382.647920695 1100744.59678422 2424442.06480346 1874185.6501057 14199459.8836123 3272321.92546238 2227669.0197876 553780.532853459 1468614.67210204 1612443.92102694 631522.272165198 1044332.41931993 3417697.26899525 403498.764612311 161205.580612908 14036040.9950344 3393150.85384327 3313332.49389194 216196.630532268 471240.790788084 3486044.85112503 4466657.33565719 7756962.98504641 1255940.21292645 7427850.79259684 453421.906674935 3426145.81689295 12284001.2357313 3200498.29421768 9233913.150138 2224424.00751348 5159240.99684255 4287045.79260854 1276562.4219152 3581083.56927004 4268770.49330485 398038.75219383 3195699.8064107 12781600.1974414 3403956.6876525 3422015.78960274 1647443.94752613 2082350.42086425 1673481.02627774 10755259.4763878 5500938.85530227 4592899.56867388 1338385.37102512 2914879.09385589 5814304.90247379 12592309.4509036 3407366.11897193 1373652.4942891 898981.988840314 754993.267910611 9004937.41683529 445233.865160847 13810140.589944 3251566.84210273 3313475.90361912 14228 nan nan nan 2606553.83680406 2638427.45323194 2355486.42236258 1876139.54874664 371859.506204359 376167.033742604 3510256.73809755 FA(22:4) 2294 1757741.15631987 3234 1608 1869 1954 2105589.56440481 2099497.16132897 1546740.04315716 950527.517746633 184517.863322786 187310.756195274 24532310.3366496 2274870.65743319 2010839.15915957 3548985.65579036 5758601.31154573 1115514.13969052 1220531.67414105 652433.633201729 1097145.40581218 941208.377794815 1155303.66460568 651197.557224423 16919797.4994084 1837273.84930411 1884492.10125939 310677.913493934 507797.32019039 559528.84596893 907765.909991961 272577.046666996 2124171.12092501 1142921.05209499 348670.237981335 21178449.5161016 1923104.82039539 1951763.9395904 887601.816694655 929701.217587809 2111112.01708475 2803712.60684573 6366108.52822447 1226893.08058675 2695921.05082013 1251295.3423505 2177284.16476572 19580134.8609014 1783413.88903771 4340437.45551816 790444.665503528 4006700.00346245 2133376.167647 2121891.79487308 2702555.04868353 4084620.51970432 1143218.30232457 2246731.23783506 23936535.0736442 2335675.58693382 2360622.46640798 684088.209991173 1201321.37029524 1150137.72140056 5981267.16565086 5530055.98682903 4593790.46715404 785946.484302639 2712072.1440364 3458629.32385334 18828346.4693971 2246447.15107465 529434.361713508 1271431.51211094 1465694.917362 5111469.59062831 1803101.02588558 20202158.2089481 2322667.40661872 2134683.29406241 7490 4230 2843 2256 2710715.65885303 2468385.59962369 1502714.43676852 1285087.52174851 261601.463321555 250105.300779551 2404228.19997458 FA(22:3) nan 48375.0303593503 nan nan nan nan 40824.8089871234 42031.3334210138 37993.1412798804 28709.5869499804 7864.18437499508 7724.81378555127 450467.82137933 44226.0571368281 44680.0732574604 49115.9970065419 229116.554093162 27300.1571670635 44408.9623327361 20425.4317561177 42740.1778097537 22908.1383406996 35585.857597073 26169.9420323579 501059.743205387 43616.7169890508 37946.6321524804 12224.3968877708 20630.6386471626 18601.5168456309 26884.3092631699 12525.6654950903 44224.1455613979 38462.8119485208 15695.9754524742 542893.846155756 56429.458529369 50694.1850835753 24604.8471148831 33129.6593507259 36742.3547155579 55296.0163438139 94571.8727745272 24326.5837462367 83569.2470560728 26750.1901971046 46013.1426540245 612708.073012796 49177.0632099452 116531.715968268 21936.312804625 81202.0187013606 61190.3633625207 72634.0254507464 54788.8492317525 59414.5562219387 25994.9776481129 34094.1927768721 541352.517847268 48634.7952112231 46331.3550409093 28348.3736269938 24710.6019202652 28152.5696363109 176278.263773913 73092.3315579749 65981.8058048821 23079.2556240745 66046.0505245224 37938.8233552413 576771.182026178 50228.3206474783 23808.7485233271 33700.5285136821 44749.6142258594 76779.3109124928 33363.9758034282 515469.326009069 42825.6815631351 47682.2693747863 nan nan nan nan 40580.4266741487 46306.4066974621 39722.2144889602 35722.5750877587 7444.10968518691 10766.4320749887 64326.1005739725 FA(22:0) nan 10173.3620857165 nan nan nan nan 8575.34795521724 7243.11807986599 10498.5760412839 6175.32644004581 11533.0138123599 13256.5183023234 23329.5761385974 7721.97200552232 10052.3014074985 8879.98694840143 5367.15416994261 12952.9551423443 10586.4869037816 11103.7260872957 10323.7832170559 9142.05985227164 9058.39207125489 6176.09681898255 29470.25242505 8281.66809665458 6820.61866706493 4590.84095643747 8118.87920399446 3628.24487477876 11324.9619646981 13311.3893531667 10693.033642775 12036.353190169 12457.1086955195 27001.0484479503 8383.98862905274 12203.4851196884 9318.07428825843 9869.24193918147 17681.4653016579 12388.7974905163 7088.91803102381 11180.8267920501 6105.00867499742 7787.94142071229 18163.9008795905 18899.2182898153 10909.978089289 5856.30195611312 18657.8572620041 3583.4688364785 8892.36603931042 6165.0697698672 12160.3800406902 12170.1253285297 11367.0316596728 14154.6121695714 35147.3978675052 13363.61025302 13257.6040946663 18961.2226874393 8527.47664158346 11160.0241976224 12388.2644769998 8707.26336063372 14812.3662047515 9624.53950478291 16943.4529932479 26906.1899730974 29056.4259456244 11861.3243646963 11318.6283945294 19914.4860027039 11594.2184178771 9273.76908498599 15471.8331734874 32317.3475644807 11775.264358265 11201.4047657548 nan nan nan nan 8690.86281681235 8404.99727951411 8744.83729277734 8904.95491343476 13014.2631573247 15397.7955624311 12393.9994653427 AMP nan 37870446.0689052 nan nan nan nan 61309514.7565882 61188998.2503353 45958995.3349607 45988121.2088368 1501283.38495458 1530723.35897202 34673663.4871584 37731605.8556817 37711170.3233595 15066503.2577794 37072977.5522789 23598052.1555532 18433195.7527591 38926026.063862 72315777.0552857 19949659.0451414 16491020.0012143 17460724.1553495 34841914.7862892 38200573.1324031 17206205.8016541 22112803.789762 20077305.6223116 30370242.8086829 24891822.9995736 21368323.5268209 14285109.3470502 71426730.868524 18213377.0068526 34144265.2119173 37251702.3072851 37345952.8699872 33651631.4046618 51942567.5306596 14742401.8467324 24628098.4260129 17583611.8729312 16576334.2672367 25447080.8105236 29402266.2174454 17318469.0991329 34257623.1457962 37701150.2622171 35351572.7829258 25135593.2237273 17967279.2329686 19102711.5558271 56819567.5157154 36146343.3721412 22219343.9382249 30894184.7594123 20944870.0910242 34203588.2979154 37489012.5999848 38158806.1200338 21305588.7270693 43471278.0603838 18101999.9929824 18821201.1272723 38806235.5346365 22280907.0542467 26493846.6000472 12889052.2423221 17231224.355056 34599336.4208778 38744442.1329501 20376498.7889137 57720148.648612 58138787.8029171 24587525.1946308 59569174.7123638 34677021.1667454 38436991.9718532 38529139.3406705 nan nan nan nan 57894516.9484803 58275808.9169887 43871888.645418 43974536.8182648 1602193.50786947 1595681.90812724 38415979.9734088 FA(24:1) nan 57283.2218289069 nan nan nan nan 35973.0113730119 33396.5804997845 52252.6566031099 39721.4474606816 11565.4469296809 11430.1211001319 156566.366342612 35839.0584859641 54384.2405072931 48532.8232389523 24530.504292363 62312.4453763012 65503.1383904994 61129.9264916676 60894.6630687736 41177.378894588 48313.0889136665 33694.1053598968 167045.466943296 48536.1949559571 36847.2050410642 27665.3809341891 43655.7640340053 24455.948387994 78207.4651369199 69724.7257492631 48944.8568989518 38432.5392177768 57686.6447551196 169730.766831007 43141.0687207268 57014.7128243178 42727.0179473602 52966.1022238302 71781.8938024514 58569.5224976992 43408.4299115508 42217.6961493306 49127.3751553224 56005.2883288234 65977.0281238129 115185.35595489 55188.2402282652 34951.2089358036 83098.7982324611 20891.1087573406 51766.7234182577 40737.076873655 51082.4761291523 28131.1908881915 67959.1661910824 64421.3684918058 172161.02073587 56754.7116225695 56717.0949296399 77868.9099167142 44887.5292770767 43706.0207601545 49367.2844227697 41292.9076669811 54787.4449670479 60278.4644801029 71924.9126825776 98624.04301952 185228.93548053 61017.4352030416 54304.433549565 117114.075198691 80790.2613452174 54071.8160917148 50699.1229029765 168742.491462274 59162.8157501496 56866.1945510897 nan nan nan nan 32933.7446865446 33455.2044823979 45214.7270810002 37746.0849014157 10210.6235542889 11215.9622292223 60269.6576697361 FA(24:0) nan 23620.5164389987 nan nan nan nan 18279.2425153247 19796.2731429771 21171.9542723116 14549.5096826941 8499.02999904984 7884.61663390133 64923.9659869861 24443.2092958928 24501.3933175738 4950.04463305491 12925.1504054212 33217.711232938 24732.7603574619 13965.2427159756 23710.9840238005 24393.6951331321 16805.6216437795 12227.6515788926 53429.7736569533 22608.9989923986 27671.1028957826 6209.86450862443 15312.2650650594 8716.05523183669 21621.8711105272 24096.618011317 31985.4071340994 17038.8988069523 22451.4644390636 63387.5805253669 21319.9816709589 19997.196809011 14027.3062899732 9703.98371861855 38602.2734605709 16412.5282128585 13943.8966807142 30104.2054146137 11294.5258265345 12836.5836855482 25589.8207334616 46596.6417786004 18128.8816523949 7690.24379978862 28064.0754353513 11511.267960963 15132.7043876263 6855.11495785456 24194.7918915913 21997.4683615157 16764.508837126 34139.9432791443 59009.1471244457 24440.4947409344 23434.7588181235 33368.5748196323 12180.3436867709 19791.04316162 16794.0145138175 29298.0869053969 36509.098800517 16026.3321212404 27615.7271899647 78225.2924737418 46548.3471229476 23480.3775816704 18754.265031091 26261.9750261823 15654.1795571245 19651.7832406083 22074.1799094633 58777.6491694539 26720.6801403639 24323.6452745386 nan nan nan nan 23839.6854123189 21590.9448448301 19570.3331923717 17981.3379473656 11963.1966077739 11963.2411673191 20538.1762907563 sphingosine-1P (C18) 18532 652025.921295615 27397 13223 6345 14743 478840.857200318 501862.248526276 457221.782730911 332549.655385121 253453.573356694 247076.665841749 315215.696660887 658171.890777991 699253.054239621 1035481.44239697 535327.676137673 711148.576291946 701734.60486297 667082.973971221 482812.603643541 607448.104461814 635252.088862048 532537.238343386 352148.506499163 652627.117963534 782335.171648491 675449.439241372 680023.4737525 513668.225841834 697076.971532523 780580.009939149 803829.457299851 583264.574520354 658170.701169847 402499.013663043 660481.384330002 665694.89201353 640583.814308337 539426.391057151 654387.821681263 844320.210805632 518003.981984968 615520.332961697 535650.814736508 801340.042920079 1508463.30994548 382828.398859439 605953.096829148 370999.369925651 1368119.39260595 814651.734257272 588271.13470462 372160.447343393 500794.985633142 470129.892150751 617718.073545273 727287.107676243 380666.140988686 613259.648674645 656437.125379588 896476.267363206 602618.857102267 619040.345789196 503227.098236675 801362.068346653 597701.679052006 595727.109813389 667301.213879708 1089327.59873137 352433.871409992 594365.637952392 733355.913032527 992592.70419854 609376.567265223 594954.500372204 252061.066452412 347475.539565416 560361.80223119 618127.247510165 79576 35326 25037 14441 432334.707914517 449037.041348311 429099.73685481 346482.584857063 243290.507080727 247646.82878667 625548.812599705 ursodeoxycholate nan 266524.276369317 nan nan nan nan 16638.153245664 16282.5500176092 28274.511634176 31624.9490148505 91253.8921287642 91098.508571221 109032.074644511 317812.920432355 315263.718789677 16103.6444309668 14757.0601581459 59948.4566079055 165932.682162434 196216.893132047 145648.489376035 127448.366228179 47495.7738738924 48744.8331430078 69357.1091447778 293468.945601021 36847.5015459139 152518.267297935 103219.130813288 126765.051330204 143636.100432915 26405.4017912967 100402.484758794 194060.39954026 141150.077233514 57892.9538030053 258831.72960131 263204.649836217 130252.995763627 380552.723441149 66567.6069756276 48845.3753623383 35935.4846198306 30147.5335152988 79627.0836882586 249816.768544155 152267.079527186 46430.0305174008 230967.199594535 25889.9440582671 60526.9334732392 9072.3624835947 209392.704772423 544137.769230465 65730.287050386 40502.9654100488 242790.781753044 99351.0909335285 85656.8974697371 293126.801296156 298772.022647863 13392.9637800394 72713.0854904706 124215.16299694 49005.0932590617 68908.7188546172 175663.97073335 125316.114000179 90564.8595439603 42788.4393779096 60393.6946228965 272341.491384556 23798.243891285 353808.199623999 1002225.96217534 21042.3340430644 261984.396097605 75251.0976552924 316046.337552759 322888.968820711 nan nan nan nan 18118.1205715207 16558.4588117523 24890.6985317402 36634.5792335896 88801.5047219257 97477.4677203263 337129.96463662 hyodeoxycholate nan 266214.834674525 nan nan nan nan 16638.153245664 16282.5500176092 27769.706396121 31624.9490148505 91148.5441127492 90799.263871108 110047.854202439 317503.208385494 314945.183573986 16600.5875868849 14757.0601581459 59948.4566079055 165932.682162434 196216.893132047 145648.489376035 127448.366228179 47495.7738738924 48744.8331430078 70216.9830549524 293157.181636982 36847.5015459139 152141.361776088 103219.130813288 126765.051330204 143636.100432915 26405.4017912967 100402.484758794 194060.39954026 141150.077233514 59935.8970658082 258359.622381225 262838.634346926 130252.995763627 381180.068978709 66567.6069756276 48845.3753623383 35935.4846198306 30079.2430431478 79627.0836882586 249816.768544155 152267.079527186 47141.410901048 230586.43615098 25889.9440582671 61028.6041036517 9072.3624835947 202471.497696729 544137.769230465 68013.708675564 40502.9654100488 242790.781753044 99351.0909335285 86697.4137269539 292771.907607463 298155.032711481 13392.9637800394 72713.0854904706 124702.605639499 49005.0932590617 68908.7188546172 176518.251056193 125316.114000179 100024.001627765 42788.4393779096 61324.3776803571 272077.548554039 23798.243891285 353808.199623999 1002225.96217534 20868.1974514407 261984.396097605 76190.283888761 315612.314429924 322391.693681731 nan nan nan nan 14834.8731629746 13568.292298142 23329.4397168023 35433.0499620981 88632.9814390043 97347.8137412751 325644.930152291 chenodeoxycholate nan 68159.4707496365 nan nan nan nan 3687.21857891466 2538.79022762248 5809.04349820984 7247.21837049047 125935.767487562 121400.719697966 91813.2754681181 71899.78109526 70331.6470697228 2734.16491871761 8835.67502345433 1948.12276214628 2428.81744649803 2317.88745011654 319403.656228959 4134.88719117334 1176.49237706045 2284.58121022999 87188.6146804244 61779.5503296685 4645.81224385536 2846.51307737355 18551.7261265665 3238.75533413364 85192.6725969575 2441.43602235181 3083.47401597077 362593.368908987 14263.9695926766 85959.2105723851 66335.8232510915 71164.0796337724 4231.34361319098 171713.03605422 2447.89164931419 3681.77174586976 2248.86597010505 6666.05448998422 7982.51837851836 77855.1678141568 108995.566568094 84688.8900781426 68028.2436109752 2742.55684096996 8184.30007117922 3207.74343964372 17153.2297741191 1065503.45308035 4302.64953974324 3320.23103926361 3861.37763049507 2457.58167679371 86591.9510571501 71831.556213364 68374.8923006196 8013.85723326197 2905.95787222206 4616.29111651115 4122.3540227865 3101.27258465284 2218.00567133939 23441.0266766709 2255.6393094746 4037.20144330303 86423.4164914207 70577.1957118103 90678.0702563189 218648.892504488 269820.00063974 3613.09977132336 2833.10636496618 84886.9802649953 68470.2429061358 69864.6161241849 nan nan nan nan 4497.82580961975 3069.11383914105 5556.3764944303 6234.44379043538 109670.441138548 115016.518331742 67918.9755961597 deoxycholate nan 228380.225872742 nan nan nan nan 14979.3362397595 16586.043078017 15081.8466560963 19020.3265504503 67464.1491276484 69347.7193956436 173982.15498071 239365.225532888 235495.689335925 19534.8433596666 109420.532158215 149029.978363334 103791.779723099 110267.880707167 901897.577976832 85211.7525857833 41199.5601752245 33670.1974821504 162727.66595991 232117.134082392 112317.941383039 203792.532275 179640.783106442 133941.586842903 151159.413722485 39893.0089867274 48492.6430650065 641229.971859451 102973.916616255 160686.039722027 231769.869307103 235155.593519079 180445.079713217 542368.732927009 78509.6422153239 58429.7190351046 35316.2253336489 26684.2309990691 173507.122026677 238427.127439487 245500.934826616 180795.965178339 242370.576570754 24246.3333412169 112796.5501945 28558.9202376632 129316.620192889 1221444.01207738 62320.9762644698 55987.5867409011 145800.380142946 30938.0562199572 170230.143023465 229367.996143363 232529.739478171 199801.939187361 80814.1838456602 106457.693697195 76275.113526341 81662.6930623188 76095.9483227902 121750.734921656 26620.1578941772 49761.5144394051 171188.137365872 241346.156911226 339890.500510877 258466.311536103 975873.357444924 46115.5155712854 113230.251936409 168343.535609484 231425.262649027 252079.395199971 nan nan nan nan 14416.7065019306 14816.3299739573 19419.6509091162 20498.3788967714 69968.8139934277 69745.25437333 246218.524202481 cholate nan 254591.499802748 nan nan nan nan 97130.9308165583 112919.079965086 227365.609793045 224561.438734142 346263.388327778 409678.191709124 129486.191289408 224078.709950192 247146.754070551 1134.79731545658 36233.8370665872 nan nan nan 1161209.05941348 41085.8268134476 771.563712047864 1972.22147080562 150172.439756903 291279.277397323 34762.8555899666 40385.1945075949 149884.21808585 5043.14301495369 25765.6090766462 nan nan 153857.61528399 117097.230766169 146601.688629037 278899.914655693 283765.386715737 1837.75470636488 735293.650698902 nan 6927.62944785276 nan 31977.8373713572 47247.2743295381 1186788.13393977 1009304.18935419 138138.767673819 264697.247153146 nan 28027.023678563 nan 37239.0954769536 2431437.19121466 19767.2943532116 nan 8377.82951209354 nan 134082.84039613 209085.379241384 252684.409154922 57270.7159095735 nan 16590.3628846427 1095.66113100908 1961.73834955577 nan 64358.4981279215 8321.26597964527 nan 124779.670770158 278072.006597985 477632.881068586 228892.320608122 2194792.77871443 1278.68127275909 nan 154219.255954755 284458.380019056 320250.43915448 nan nan nan nan 129331.606442507 111321.806628441 233615.289222543 242486.248356901 376863.151137909 320631.901722111 433700.531159515 alpha-muricholate nan 419150.520081834 nan nan nan nan 31300.9293035058 35781.7336042659 50571.7319075532 56077.5350871198 62260.6774648254 65679.7319637199 561679.462939554 412029.177186131 418315.871163946 64256.5671814449 392208.459116567 165921.053103827 28995.1141395957 49842.1414284433 1716738.86206428 158613.494514159 117557.19319962 105254.235029292 581661.439496013 402199.49545403 144100.069707217 295739.531723647 491205.894948836 370271.507994478 620101.574579543 142521.5682499 65817.7754806916 411681.745673183 447089.970752436 564291.100579111 430745.147790386 421677.918715307 113756.989214057 554836.247005901 103320.548601859 114262.353918537 75851.7963105486 81499.8006213596 413542.458488227 1629722.70930917 1166752.98491759 603400.091145872 434807.98702513 109373.445919629 240356.432301781 78994.138526027 623888.708715541 2305936.00010158 118302.063519561 148691.786843513 110131.122627756 41892.4648413615 593618.207054569 426802.740234444 426089.170792791 353270.781455828 222436.539609063 255832.396167764 226492.721485218 218377.250397599 60158.6679520745 286284.085282837 22943.8214125424 86503.5073792898 617092.665833117 431186.50987527 1327029.15660925 285017.024830682 1422602.19642764 70075.8813568444 65303.8072133227 598082.53504726 437245.227827581 458739.323421685 nan nan nan nan 37552.8270059789 38252.7207571934 59653.7244990601 67082.0065318119 60989.1749029419 67111.8189180313 442105.237526975 beta-muricholate nan 204370.409884136 nan nan nan nan 13112.2559562775 14601.0609580033 78596.09854899 79795.7169751088 21490.094856653 20207.0807375694 273542.74418638 215391.866795952 208354.084919735 28206.4619278014 218125.780367998 63203.4139790808 11655.4831833808 11155.0308148895 792693.51882298 85754.1903609701 47012.5715563758 41054.3891610034 242809.165239039 218708.155562175 81558.2601347356 123979.245678792 204783.116673355 116103.447175105 256656.328211033 52129.6835039023 32003.1131240707 278749.095321184 174265.993855783 230656.049693282 210090.874370482 206313.157036232 40969.9417085075 259132.846217006 54819.0234673288 57559.3499403577 38813.0639411517 41350.4228753093 206263.912538448 621727.653367504 772971.09228972 234675.099840427 184136.550425644 47952.3663258215 81735.9478350916 36417.2435331292 373709.934746316 779718.036822149 47859.9864728305 71811.4212092558 42677.6420579411 19841.8608337439 248129.986535204 204146.953047177 218834.602526654 141270.612099493 75914.752353109 93978.2797985547 111091.223536376 113520.378617257 27796.0944175214 117419.688752517 6831.43194122163 40726.4960208085 242283.027191675 224909.908969241 666604.253203996 158769.138031096 422804.810017539 37979.1906331333 20654.4027664308 245213.9566344 197214.940074161 218396.022529982 nan nan nan nan 14179.3193144384 14615.9485582655 81579.5367503624 67532.7006440903 16630.7672247436 20812.4688624015 221282.205136308 omega-muricholate nan 208658.679443309 nan nan nan nan 24162.705464538 19790.8905087963 35380.6161391052 46663.808724982 19230.0647694951 19863.0389266611 296395.756735646 225641.174765334 211822.913384943 30259.808926579 233268.544558437 82656.3715279524 23269.7847432405 21640.8257154585 885111.205026721 103114.330553099 48178.2849944089 49601.1692008645 270361.448020459 213853.396309444 91600.6075081038 154479.309561981 214852.56706398 148390.450347279 267406.64134761 57443.8497550396 44767.9796582236 296837.942963711 201417.173477481 258812.121089051 207191.840972143 200786.53111128 46160.2157265714 278978.659505919 64975.7205889048 70641.0628756892 48065.9395732627 57961.2672442306 235118.932671292 667512.30467989 800042.008500003 264623.307774921 205948.546321843 57214.1174475758 82246.7096960388 41681.3567739624 379434.690407879 805148.496459545 61027.6838196327 90874.2827446265 50386.6429895509 23111.2426638504 248129.986535204 204146.953047177 210596.512103364 161978.000542831 91883.922545657 96706.6352231956 128408.863240178 115293.11265949 39826.1772247038 125355.750806638 9271.74108766612 42296.3139240999 273388.424788706 212717.861741977 728318.966451093 172079.783657663 455735.517911469 47880.928921604 28779.1357588901 273225.372605592 211135.715044891 225682.707429392 nan nan nan nan 20549.5131880274 20679.5450961161 52162.6931232466 48400.8803404369 17090.9983222649 22044.6109811995 234659.183755165 glycochenodeoxycholate 3732 153948.735679485 3893 1909 3075 2971 234177.551955797 279997.637176524 827954.125476006 794076.65298207 12249.1834814198 13930.2750870584 231883.658962423 158756.833057415 156206.915109743 316080.78044739 67277.7150918553 31303.1538600969 56908.2542707917 46495.1948332631 128494.416170023 471996.258320369 723440.348098697 357748.720867209 255563.34738791 191302.08636973 28559.6714947759 2216759.49687776 276824.866900311 171188.319257558 144902.696563212 325562.787637692 190020.859459775 108337.524450526 503885.719668579 247872.121274558 160386.784581574 166743.368558857 31860.233220114 398257.656582513 49861.6570567848 398621.309958103 42066.7418600361 217048.445065611 559154.857624649 403739.090414196 198298.739353301 222947.154316463 153978.591583949 219030.898714965 179145.34461081 26430.3387789125 254756.64385501 181270.242984986 1204655.50262291 27799.527253567 308694.340353613 78728.2588402067 228564.891974308 125313.01625514 150154.747503937 110273.14979545 392757.475239042 270098.256212777 326654.035233605 43841.0009054383 42554.2172576918 743027.413960754 552794.573239631 117267.142042638 207813.35054407 168609.520468441 240331.610161743 166381.248514446 382181.843589787 413425.715899906 37087.9045292212 248811.2969267 174831.545145771 195697.615720233 9707 6034 4633 4826 283013.405425534 259117.596105917 832259.548066556 841698.352191527 11858.3710309185 10854.8349199996 1481050.94952393 glycodeoxycholate 3487 322088.963548105 5278 3455 2985 2697 414686.206317434 341381.59736726 201519.941017708 198713.33015104 5218.98248407643 6939.07231966982 315025.426350245 261469.593476428 296960.766709048 98270.728021978 388563.235362998 252809.658871396 221383.997762506 76759.5911840685 221457.09469697 252418.510304384 81296.5948178286 85939.3621054569 419271.660764633 293015.497609536 114399.393157949 278601.017533343 465771.890848535 250168.79692113 100691.54912489 208571.400549954 117990.776267518 162913.172252367 393868.483437542 461292.344268162 336669.489223178 374113.875911637 223728.993836672 777383.88676761 74515.3137795547 733982.963214522 49339.680786407 38614.8390645801 3385182.22230718 272350.164173069 551452.877288272 478286.320568095 365182.154237122 1236429.02362205 105314.404670079 147504.757002437 341663.332504305 302523.149030695 429202.519231403 63869.4893288763 243044.378041424 108845.861102599 263606.495771926 295068.310091427 322572.996160811 197712.652860653 77566.8763135062 167842.018396321 454078.50357472 131909.265767849 154502.218724778 139062.17674022 95142.5206001289 55699.4258926566 310269.844658049 349100.328180489 285661.422050717 109816.944367753 530022.064130538 264506.94997067 81376.0759166911 342811.811463853 275969.259226353 279930.417162218 5798 5312 4089 3553 328359.187626379 342264.431957858 718260.425410467 650163.526792737 6571.43578265632 8446.60106276318 168995.495106336 glycoursodeoxycholate nan 1692612.54076016 nan nan nan nan 72954.6837986974 82744.2139676325 171949.989104203 166511.494773252 10594.7017908756 10664.867315556 1187685.52071567 1664384.92281964 1700436.20454278 126929.389602192 361336.160936562 113423.630502182 2777629.27490618 1725908.23292798 560693.33692968 1689109.20465321 1584500.69527456 1425830.68960218 1214762.24171633 1702519.71399826 147089.640034301 764291.109970879 1269317.71486054 1051537.00612908 997426.576789058 1459397.56910124 883083.496573002 3798571.12574629 1749458.82386383 1198715.37905265 1695585.84644084 1742786.03712048 2122834.11208195 17366835.7819256 130385.929407067 605476.762421145 66086.4355277397 59370.9159266325 2772947.90507974 999492.698893979 1862890.99077584 1243486.42481855 1681247.37239228 1265934.09960836 636994.558212241 6302040.2770526 240409.901121058 7339422.86451611 903211.244998763 109206.271039326 4919454.07432041 1288253.71418936 1256265.04849543 1679877.52529877 1727458.78584457 422830.097011784 1361768.12293994 1305277.86153152 249770.893317998 88857.9181083794 2039391.30911405 1007090.28387926 1734833.38119157 53397.5460976078 1262364.39011497 1669134.31714065 604941.001078564 6409364.32654748 8805168.36077382 164665.277804485 854561.610837749 1293093.76675406 1754359.79690939 1753978.43798943 nan nan nan nan 96076.8470427563 94349.4761237472 180302.872256977 185353.091512619 12728.9743666884 11771.1827683436 1707549.26083135 glycohyodeoxycholate nan 1689136.15345992 nan nan nan nan 71523.2035237943 81214.6670230406 169939.912636791 165052.178826817 10485.3499544228 10337.2861347206 1181164.86805566 1660749.53823057 1696335.13577495 126308.849766212 360452.376761715 112898.521101709 2776690.63434209 1724422.76294692 552299.759110915 1688660.45475022 1579839.39037002 1414384.07893108 1210653.45628628 1698340.89147702 146606.767011551 759320.823699127 1267540.32881812 1048171.91006793 995324.655777788 1457226.52494653 882854.223176177 3795688.34428498 1743549.55942095 1195551.64344524 1692620.05124535 1740030.80194122 2122062.13083074 17352548.6327488 129999.497399543 604922.086124727 64888.6912724104 57787.9987497506 2767105.41292205 991264.004592018 1860008.49033555 1236674.51184406 1679100.64398752 1262932.55675204 635773.447475324 6243424.75179501 239632.444128924 7326985.74465918 902789.643834936 108623.868799261 4916807.11208868 1287939.05038153 1253913.2153936 1676835.13139877 1724846.60798783 421061.196390548 1357054.37209709 1302580.36730176 249486.390250555 87871.6732950908 2038530.34684355 1004163.14274019 1733994.96575666 52947.8725864587 1259360.95363521 1666341.23463883 602910.843138125 6400154.79308978 8786698.05633529 164307.024582243 854239.22381318 1287033.02666441 1751723.01520419 1750184.37505522 nan nan nan nan 94885.5951094351 92367.5501368897 179466.425660036 184631.54570773 10683.9129215166 9960.63448433701 1703930.97634987 glycocholate nan 32612447.9099176 nan nan 13164 12439 9644424.09836811 9984932.0844509 18257552.0388209 18798501.4408009 nan nan 34030146.4406441 32671325.1509065 32727548.3496533 25411775.520752 38017613.3540453 8305314.30159457 9076593.00142085 21678546.4907989 42220818.1434108 21293859.6902116 45358589.3626771 42365997.4723674 34633843.0052094 32417302.4970634 13827969.1067997 34038013.9328017 42834335.3621896 43818140.2838828 34322948.9140702 43184280.7367744 9773079.91246821 27870611.7182619 43582833.872813 34255853.6212692 31726350.1466961 32037959.4961858 15527026.002064 22356546.2913401 4770403.63300884 37674454.511253 26256789.3262122 8952113.25843438 52078384.4278082 41470940.7193454 40867863.6036332 34187831.1459025 31321421.5491875 49622334.0880088 34425541.5916263 10271841.4493976 25435894.6455667 16171888.8490413 39652648.0540582 14249832.919 26552600.9201744 18726797.8069441 33458667.9578912 31994248.5160978 32279035.2471247 27556214.9671924 46313983.0416722 45522530.0465995 25562699.8360731 10196290.3717658 8862695.39306537 40191363.8145978 12408127.8952649 3737151.21526435 33699054.9212473 31706619.2769897 31757912.2777884 25662575.4635967 17588544.1798062 20955743.3388847 5837148.16192489 33476159.5985081 31327164.8584502 31780611.8633658 23245 25169 nan nan 11274356.9520108 11145962.0224209 18988778.5584503 18835704.9660867 nan nan 30458915.16205 glycohyocholate nan 32562307.252675 nan nan 13164 12510 9651053.85241959 10028612.0099127 18258453.0162462 18799389.4208119 nan nan 34029387.5186861 32678413.1103137 32740210.5536708 25424269.094294 37928073.7968221 8304355.34807049 9078674.27725166 21678531.1409733 42242833.8053375 21314975.3318724 45375946.6815651 42459562.605781 34634448.4019002 32385698.9314297 13896148.5393304 34045625.1601292 42834480.0789339 43818178.1296368 34322976.1065107 43211397.8592353 9781281.27435323 27870611.7182619 43581907.4977738 34278479.0679467 31744305.5382357 32006781.6208182 15521948.5318424 22348150.4046358 4761019.57811291 37674901.9013866 26231467.8478784 8952250.57726224 52075874.9763339 41514526.563713 40770978.46911 34236941.8134765 31321250.9181222 49631525.592547 34425741.7166475 10272782.0024565 25435894.6455667 16258519.0280533 39629072.1795171 14228631.3501632 26532309.9171163 18733878.5181233 33412373.2367842 31996782.3272266 32294926.1016968 27613671.2762533 46313983.0416722 45522530.0465995 25566393.143176 10196594.7256993 8872296.13006772 40191363.8145978 12408132.0861442 3735297.54863552 33698501.7598751 31689564.7974236 31788712.3205652 25653392.7769835 17593288.338005 20955820.1016679 5846451.15387751 33486440.8880207 31349481.4652912 31781234.7713438 23762 24537 nan nan 11282671.8720643 11166313.5004129 18974622.3025029 18833262.9077392 nan nan 30465207.5835129 taurohyodeoxycholate nan 7011413.32706188 nan nan nan nan 1046193.65748203 1023047.2749516 2007826.80650284 2047238.48644079 6384.25643765312 6880.73170558228 5187541.62259359 6750673.06670087 6405578.72442787 1383232.45867787 3642289.80332331 2150649.3085281 20926735.0795238 10343752.0698868 7167207.68695136 9613425.34747781 3915921.91927962 5179195.13917704 5461678.73527243 6551156.48268104 3832749.91822174 3400439.41064691 4724991.87579689 4800254.8554606 6376732.07628864 5512740.4962707 11476160.0146021 12099514.191347 6007492.88068189 5134231.4333261 6756232.02633374 6638584.95571591 14946939.0792874 22171841.7335276 4678522.799497 3549721.42680782 1705632.85386397 827761.794075721 6334518.248308 3808396.4608773 4800392.77585672 5520413.91398873 6624732.25994369 1574943.7780066 5078026.23129751 972068.591411016 1499940.01198052 12013858.0945353 2877067.23706697 2966962.38706092 12728908.7669379 469178.603339528 5398033.1695783 6733450.72858954 6983738.70934194 6258798.13786365 4501515.29464352 4544772.92993908 2156366.73944183 1953288.22565316 786381.842825075 3644941.09167131 14039858.6552469 2533621.50611145 5285600.70556432 6847060.78691068 8436326.87278697 9602303.56505525 14732905.6726416 1751693.10937663 1400456.41474441 5447338.38013335 6868450.59355313 6703263.38607841 nan nan nan nan 1007219.8777461 1030847.56107745 2026009.60692867 224961.789257282 5842.6725060757 7863.13479991255 6936483.02002643 tauroursodeoxycholate nan 7123803.28780075 nan nan nan nan 1049166.36431014 1034840.0396248 2007938.29784026 1977661.0936818 6384.25643765312 6785.0167719915 5244979.77368304 6679262.96180534 6616348.18057265 1374093.75905166 3652429.33468394 2144829.25213723 20922486.8969724 10339012.7995699 7166257.7736321 9610109.815813 3914811.34243472 5175997.12176741 5516647.82326507 6723983.13638992 3832383.43422152 3400850.46715565 4740673.95387547 4804205.67757032 6374073.49703997 5481419.5801456 11015341.3671173 12099514.191347 6007492.88068189 5311008.78247432 6757281.68276322 6734373.16295112 14944162.327886 22148208.6377455 4678765.56561098 3546887.70361016 1704706.63075808 830025.994242733 6334518.248308 3803230.03946408 4793071.6789447 5483154.47210547 6783942.49870946 1670122.30175458 5073581.53154813 2421670.57006582 1492697.10671508 12009384.6597633 2884835.1354321 2969795.0644442 12730284.8215117 21053257.5538775 5456259.19991469 6920813.74522684 6972493.85847184 6248559.28062339 4437302.47239554 4570154.20968987 2158667.70559856 1970400.93028749 786381.842825075 3648922.51171673 13496941.767143 2534744.63734004 5276972.03468917 6901847.45868938 8356034.19122538 9648388.20830688 14818176.119426 1751072.34108056 1410196.19759999 5414401.94947251 6873206.75592019 6772590.68523682 nan nan nan nan 999324.581867252 1030847.56107745 2028019.59347322 1973351.66373158 5604.64420644453 8107.88016110805 6621426.7931951 taurochenodeoxycholate 22281 21004547.1228557 125715 11478 9998 10844 10098373.2021027 10144993.4199139 14134134.9959068 14237576.3874491 97078.401351213 20543.5501341686 29389853.6810071 20982502.2353364 20653917.9099732 10324393.7879275 nan 21306007.6810879 13877610.4755536 21340937.3110447 36323714.5381198 22689360.344252 31821634.9823868 30354637.1040098 29726536.1644243 20452865.015232 16368477.7230046 19917273.5043356 33988729.7003128 34160897.2225114 14610154.1052964 21307942.5254996 16577804.3445665 28249687.269919 33962067.53219 27473068.1924798 20163208.4498675 20208945.7544976 21049434.2917171 20939496.0556736 17313770.7338959 25588217.1079438 6414102.47034609 11177232.8853361 17687330.7193638 25334777.6616898 20903432.2376169 27858530.9612952 19985501.7690611 16118011.5976994 21744211.2710497 nan 23999541.9067094 31900364.0945122 32045400.6591751 6798828.1153859 22132040.523424 15371663.8419045 28483543.8468404 20673007.9175292 20705351.2466876 nan 18846350.341676 46408091.5606419 6376615.3118363 26455903.0808464 13298266.2722914 24497631.5171608 21127405.348852 18708237.7553954 27187131.5552652 19392598.9697411 nan 24641254.818156 34110436.4372845 1568063.34996593 28926240.6701367 27907643.8760614 19307826.0809022 20288763.197826 13759 14384 14768 13224 10202746.7352801 10389584.9625119 14457531.1187489 14325684.7963925 52722.8292016987 20266.0200213988 21224515.8524757 taurodeoxycholate nan 20027956.7708558 nan nan 10587 10772 9920357.18578198 9924257.65906799 13826474.0755956 13988201.071198 56863.3629430212 20521.0864252646 28220781.9765946 19832991.3867414 19604573.4379804 9932247.71998528 31787443.9654074 20868418.9298224 12714717.4599049 20421481.980114 35329588.4950785 21443683.7632557 31055881.2619068 29365373.8115117 28626800.2237121 19294820.0997649 16160425.2581139 19178488.8825844 32986304.9413547 33167332.3742217 14042229.8803799 20763530.6324862 15791960.2041311 27008479.5848987 33044301.3880754 27036459.0999908 19039450.8237031 19166560.0714542 20378718.566297 19535524.0952524 16886033.025468 25004999.0514903 6209064.84382245 11229348.4264116 17379146.1397936 24572961.8138292 20436220.790649 26761167.9932265 18847229.5724044 15789946.7264765 21272324.7658138 6258259.87827863 23436154.6805303 29953295.3446679 31329193.8215693 6472952.3050607 20260193.702737 14385431.807481 27399626.0869219 19632463.7611397 19714736.8697237 15470766.1071061 17805377.9588325 45067565.5559132 6118946.47818425 25861019.8500836 12434990.7919522 23528422.0780221 20101345.0082617 18178621.1609151 25997821.463006 19398028.2029191 14073385.7808389 23301800.158044 31859283.3211182 1333377.81279025 27449775.2825988 27445426.7568425 19382151.3174352 19391973.1356004 19512 14442 nan nan 9956264.12813393 10166150.7286119 14135162.5773755 14033594.4724236 32086.3904569229 18530.7202048021 20506680.7272745 taurohyocoholate 9127 2708812.82478412 8742 5698 10855 7847 1003312.08992384 991577.484915953 1720919.3664852 1731015.57439582 7716.04131764616 10108.6690067816 4010681.47392465 2688033.16555959 2617817.59521115 2314744.20631055 4192455.47455762 3512735.94211779 3624317.1615231 2229795.43052696 3302722.30392525 2371712.43475979 2567345.06086993 2365519.38504879 3953918.7925976 2755540.77616849 4186524.45412502 1022871.52547397 2808333.54226362 2628377.28676851 3001374.4173662 2943777.75319332 2358789.29304937 2621220.00368978 2322859.44340566 3801197.65943749 2610061.65688939 2614468.43128967 2647304.6352009 2555063.70257356 3008141.21800802 2755986.39903592 3670801.25711983 1798798.00843595 3753978.99749595 2080050.52963176 3342884.3989551 3871878.30554728 2604582.23742597 2532660.96722668 2818466.66433122 2826245.26965757 2745472.73437216 2806194.82162769 3317878.6902971 4326087.92050145 2338108.97964845 3008517.00645764 3863814.00750354 2682089.3887968 2776467.45669585 3711456.33011671 2775286.88966138 3473038.2247637 1912311.87141389 3954360.55949422 4205699.75096828 2917847.2302529 2123550.60075875 3848734.73551854 3807676.44954997 2739044.35750171 4479988.27325623 2524569.80669482 2717726.13161159 1773227.71083264 2481248.34897962 3925814.62771304 2709773.19086799 2697251.59879907 7048 11268 9881 9831 936581.908043647 959955.837611836 1681528.22251388 1626356.87952312 10109.6152352573 10173.4942057844 2710329.91846631 tauro-alpha-muricholate nan 5172653.14576886 nan nan nan nan 220389.459812896 293189.359218296 2735796.2761489 3256138.00487397 nan nan 5720528.87417724 5097842.59159089 5130254.89327912 4373130.20630418 12198523.8336518 7491645.08245382 4545580.30757774 5309101.73505711 4706534.47909649 4466155.59455816 4065887.74470801 3658121.76197528 6097142.59959289 5076390.20859072 510496.147251164 1988074.80452855 3937415.48242918 4101279.92189226 2955912.00541359 4873136.73984235 411539.843805717 3073325.02122245 2674226.90852912 5731206.85079859 5176418.57576604 5084342.30114876 3460932.95991579 5735838.99653859 5632636.11151453 7924791.08255273 11667926.2819644 525988.494946046 14937983.5879689 4585164.57435228 16221388.0742033 5971721.36680737 5233186.83137746 19314172.6136745 2461065.66060661 6118539.54485567 3920081.54917263 3510490.34546781 798477.585716729 5878315.583232 1771506.08768125 4395366.21090255 5904450.00880421 5184942.15150937 5206301.4600463 4721293.69643501 1932738.92608234 4616713.42705494 7281866.2836748 8449353.34886157 6977979.00560123 3462559.54420942 394131.216863539 4333167.57462658 5773388.99947049 5021469.78839653 3367117.48110119 3486565.0134919 2806372.87905377 346038.3746238 1255951.26947387 5836022.74506141 5148300.97320734 5138141.31628589 nan nan nan nan 384274.411295261 378053.226915991 459159.292321814 415173.771980517 nan nan 5208676.20178818 tauro-alpha-muricholate + tauro-beta-muricholiate nan 5180257.47702485 nan nan nan nan 606304.256708171 297162.874166164 2797014.21555495 3279261.05786608 nan nan 5770181.83161309 5366734.27152692 4926296.26765992 432394.501764384 12376044.5314498 7446829.80261296 339414.00004396 5220863.18235288 4705527.15343376 4466155.59455816 4098712.68100414 3658121.76197528 6096961.13656005 5116497.50151802 8665755.16092801 2034891.58508245 3908442.1870251 4087136.45811119 2955912.00541359 4877460.15986646 411539.843805717 3091463.54439216 2615718.57980501 5839531.39075821 5176418.57576604 5070642.42163021 3455276.33303833 5752617.53405889 5619932.36307497 657619.788433024 11659238.6263669 524733.742574903 14920885.5547614 3481908.11117582 16221658.662918 5960456.69041607 5115518.00026087 19448863.5240099 2461065.66060661 6121969.61676011 3971461.81642602 3581280.0490313 797512.148394997 5877498.62672205 1815462.06643667 295218.468770345 5783721.19258944 5240823.99318194 5008344.14828558 4749424.92371337 1932738.92608234 4707163.81610822 7347988.51911597 7878076.04890554 427325.009160887 3458493.91311533 386940.737762373 4333167.57462658 5626105.50863887 5340021.34926911 3458787.63471095 3479549.35408821 2807404.28160459 346226.273372539 1248058.07420475 5945282.84534002 5168607.5924787 5138141.31628589 nan nan nan nan 384251.040907855 404249.079681072 3634881.2027325 412953.87303386 nan nan 5208043.99021526 tauro-beta-muricholate nan 5173224.49822539 nan nan nan nan 223838.910123383 316153.92177173 2800702.6248517 3279261.05786608 nan nan 5770063.72637882 5366282.88276668 5239261.65982026 4455277.99585661 12288952.188059 7099660.16207673 4556885.14896282 5220863.18235288 4744725.16997406 4464630.15358466 4098712.68100414 3658121.76197528 6017041.97470156 5116497.50151802 508521.149913004 2002238.15055514 3929570.34242804 4102412.43763352 2957400.3251297 4873136.73984235 413309.66550215 3041774.87968807 2620756.27253403 5853258.74073649 5108819.94383218 5187694.98121012 3451271.86238952 5752617.53405889 5625857.87930707 8009935.74776721 11608390.5635322 527389.261945329 14920885.5547614 3481908.11117582 16298240.3364028 5950975.80498318 5231978.45957639 19378927.8202333 2464717.76683885 5753583.97186349 3970266.61114419 3582238.64219674 772135.086302779 5879384.27090021 1814555.85781234 4042335.77890753 5904999.5245548 5232714.81145594 4978048.89135743 4750025.83612402 1934498.65570052 4707163.81610822 7347034.41072716 7876495.02783936 428697.218110463 3467829.5891392 433448.96182976 4333167.57462658 5730619.58097141 5213270.87226047 3459097.33815115 3486238.44827838 2807780.40561173 346226.273372539 1335291.83322695 5875311.33127125 5163171.46027265 5140401.44488736 nan nan nan nan 368277.381115475 402708.147165479 3585231.74343416 3645865.08009681 nan nan 5148349.95455108 taurocholate 127734 399093034.659815 216340 202887 118673 127276 166531953.726665 169068563.511735 266334686.273494 264629375.725557 402799.386999822 413400.393530432 439173420.080477 397327163.2269 396882109.458093 301651397.48168 496998653.923005 427832022.182887 433359386.06121 452926299.637209 485664724.046461 325669492.825215 391838446.279339 396409499.294515 444199613.091432 396953758.803017 456455558.84954 288555464.114613 468921585.134117 419516288.150383 447778618.515692 498713328.319689 333656620.937891 516143265.16154 432807696.007057 436088295.860159 391371518.232229 395926578.599524 484004601.128278 478129745.725999 375352254.243758 358411811.709955 383876986.8137 274263062.069398 428798140.508371 436094002.137429 448775193.468323 431951639.574565 390465501.883907 378417147.167377 462378124.647289 447911628.329414 319342896.076849 494053286.867502 271999899.722906 409713753.4447 434283278.725706 393311480.861505 437036980.227906 396127709.234356 399190841.186351 621892662.495942 405408502.205588 420358332.358466 346354054.56842 433241443.301866 448672910.189927 423469622.276675 310075593.490558 383498639.052135 431948815.261895 393320000.600159 579226338.733596 451283943.782178 443529228.70442 301336183.339226 402914576.206163 437561985.748038 392524566.066046 395905198.566696 305673 376494 383650 371802 179130470.834183 180010594.989622 275779236.799394 273743487.081155 622819.035640806 612451.392754959 404489434.670404 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 1.08 2-hydroxybutyrate C4 H8 O3 103.040124 104.0474 2-Hydroxybutyric acid 1.91 3-hydroxybutyrate C4 H8 O3 103.040324 104.0476 3-Hydroxybutyric acid 2.19 serine C3 H7 N O3 104.035424 105.0427 Serine 0.59 maleate C4 H4 O4 115.004524 116.0118 Maleic acid 0.91 succinate C4 H6 O4 117.016824 118.0241 Succinic acid 1.63 threonine C4 H9 N O3 118.051324 119.0586 Threonine 0.63 taurine C2 H7 N O3 S 124.008024 125.0153 Taurine 0.61 3-methyl-2-oxovalerate C6 H10 O3 129.053324 130.0606 3-Methyl-2-oxovaleric acid 4.27 ketoleucine C6 H10 O3 129.055624 130.0629 Ketoleucine 4.51 glutarate C5 H8 O4 131.035024 132.0423 Glutaric acid 3.05 aspartate C4 H7 N O4 132.030524 133.0378 Aspartic acid 0.61 malate C4 H6 O5 133.014924 134.0222 Malic acid 0.86 phenylacetate C8 H8 O2 135.046824 136.0541 Phenylacetic acid 4.04 m-hydroxybenzoate C7 H6 O3 137.023224 138.0305 3-Hydroxybenzoic acid 6.12 glutamine C5 H10 N2 O3 145.062124 146.0694 Glutamine 0.61 N-methylaspartate C5 H9 N O4 146.045924 147.0532 N-Methyl-D-aspartic acid 1.07 glutamate C5 H9 N O4 146.046424 147.0537 Glutamic acid 0.64 citramalate C5 H8 O5 147.026524 148.0338 Citramalic acid 1.7 methyl-3-hydroxybenzoate C8 H8 O3 151.039324 152.0466 Methyl 3-hydroxybenzoate 4.9 histidine C6 H9 N3 O2 154.062424 155.0697 Histidine 0.59 FA(8:0-OH) C8 H16 O3 159.102424 160.1097 Hydroxyoctanoic acid 7.21 S-allylcysteine C6 H11 N O2 S 160.043924 161.0512 S-Allylcysteine 2.43 phenylalanine C9 H11 N O2 164.067024 165.0743 Phenylalanine 2.95 phenyllactate C9 H10 O3 165.054824 166.0621 Phenyllactic acid 5.38 urate C5 H4 N4 O3 167.021424 168.0287 Uric acid 1.27 N-acetylleucine C8 H15 N O3 172.097324 173.1046 N-Acetylleucine 5.44 cis-aconitate C6 H6 O6 173.009024 174.0163 cis-Aconitic acid 1.26 FA(8:0-COOH) C8 H14 O4 173.080524 174.0878 Suberic acid 6.31 hippurate C9 H9 N O3 178.050524 179.0578 Hippuric acid 4.36 tryosine C9 H11 N O3 180.061424 181.0687 Tyrosine 1.7 hydroxyphenyllactic acid C9 H10 O4 181.050024 182.0573 Hydroxyphenyllactic acid 3.79 indoleacrylate C11 H9 N O2 186.056124 187.0634 Indoleacrylic acid 3.63 FA(9:0-COOH) C9 H16 O4 187.097424 188.1047 Azelaic acid 6.71 FA(10:0-OH) C10 H20 O3 187.133624 188.1409 Hydroxydecanoic acid 9.12 kynurenate C10 H7 N O3 188.035224 189.0425 Kynurenic acid 4.35 citrate C6 H8 O7 191.019824 192.0271 Citric acid 1.25 FA(12:1) C12 H22 O2 197.154424 198.1617 Dodecenoic acid 10.39 FA(12:0) C12 H24 O2 199.170124 200.1774 Lauric acid 10.75 FA(10:0-COOH) C10 H18 O4 201.112924 202.1202 Sebacic acid 7.5 tryptophan C11 H12 N2 O2 203.083024 204.0903 Tryptophan 3.63 indole lactate C11 H11 N O3 204.065524 205.0728 Indolelactic acid 5.5 N-acetylphenylalanine C11 H13 N O3 206.081824 207.0891 N-Acetylphenylalanine 5.63 FA(11:0-COOH) C11 H20 O4 215.128724 216.136 Undecanedioic acid 8.17 FA(12:0-OH) C12 H24 O3 215.164824 216.1721 Hydroxydodecanoic acid 9.83 FA(14:2) C14 H24 O2 223.170324 224.1776 Tetradecadienoic acid 10.68 FA(14:1) C14 H26 O2 225.185924 226.1932 Myristoleic acid 10.99 deoxycytidine C9 H13 N3 O4 226.083024 227.0903 Deoxycytidine 1.22 FA(14:0) C14 H28 O2 227.201024 228.2083 Myristic acid 11.26 FA(15:0) C15 H30 O2 241.216924 242.2242 Pentadecylic acid 11.45 uridine C9 H12 N2 O6 243.062124 244.0694 Uridine 1.89 FA(14:0-OH) C14 H28 O3 243.196324 244.2036 Hydroxytetradecanoic acid 10.56 FA(16:1) C16 H30 O2 253.217424 254.2247 Palmitoleic acid 11.38 FA(16:0) C16 H32 O2 255.233524 256.2408 Palmitic acid 11.64 gamma-glutamylleucine C11 H20 N2 O5 259.127824 260.1351 gamma-Glutamylleucine 4.18 gamma-glutamylisoleucine C11 H20 N2 O5 259.129324 260.1366 gamma-Glutamylisoleucine 4.03 alpha-N-phenylacetylglutamine C13 H16 N2 O4 263.103224 264.1105 alpha-N-Phenylacetylglutamine 4.48 FA(17:0) C17 H34 O2 269.248424 270.2557 Margaric acid 11.83 FA(16:0-OH) C16 H32 O3 271.227624 272.2349 Hydroxyhexadecanoic acid 11.09 FA(18:4) C18 H28 O2 275.201224 276.2085 Octadecatetraenoic acid 11.1 FA(18:3) C18 H30 O2 277.217424 278.2247 Octadecatrienoic acid 11.31 FA(18:2) C18 H32 O2 279.233624 280.2409 Octadecadienoic acid 11.51 FA(18:1) C18 H34 O2 281.249324 282.2566 Oleic acid 11.73 xanthosine C10 H12 N4 O6 283.068824 284.0761 Xanthosine 2.82 FA(18:0) C18 H36 O2 283.264724 284.272 Stearic acid 12.02 FA(16:0-COOH) C16 H30 O4 285.206724 286.214 Heptadecanedioic acid 10.35 FA(19:1) C19 H36 O2 295.263924 296.2712 Nonadecenoic acid 11.91 retinoate C20 H28 O2 299.201724 300.209 Retinoic acid 11.12 FA(20:5(5Z,8Z,11Z,14Z,17Z))) C20 H30 O2 301.218024 302.2253 EPA 11.29 FA(20:4) C20 H32 O2 303.233624 304.2409 Eicosatetraenoic acid 11.48 FA(20:3) C20 H34 O2 305.248824 306.2561 Eicosatrienoic acid 11.69 FA(20:2) C20 H36 O2 307.264124 308.2714 Eicosadienoic acid 11.85 FA(20:1) C20 H38 O2 309.279924 310.2872 Eicosenoic acid 12.09 FA(20:0) C20 H40 O2 311.295224 312.3025 Arachidic acid 12.45 FA(22:6(4Z,7Z,10Z,16Z,19Z)) C22 H32 O2 327.233624 328.2409 DHA 11.47 FA(22:5) C22 H34 O2 329.249124 330.2564 Docosapentaenoic acid 11.58 FA(22:4) C22 H36 O2 331.264724 332.272 Docosatetraenoic acid 11.77 FA(22:3) C22 H38 O2 333.279424 334.2867 Docosatrienoic acid 11.99 FA(22:0) C22 H44 O2 339.326424 340.3337 Behenic acid 12.99 AMP C10 H14 N5 O7 P 346.056224 347.0635 AMP 1.16 FA(24:1) C24 H46 O2 365.342224 366.3495 Tetracosenoic acid 13.06 FA(24:0) C24 H48 O2 367.357724 368.365 Lignoceric acid 13.69 sphingosine-1P (C18) C18 H38 N O5 P 378.241724 379.249 Sphingosine 1-phosphate 10.67 ursodeoxycholate C24 H40 O4 391.284724 392.292 Ursodeoxycholic acid 9.98 hyodeoxycholate C24 H40 O4 391.284724 392.292 Hyodeoxycholic acid 9.98 chenodeoxycholate C24 H40 O4 391.284724 392.292 Chenodeoxycholic acid 10.61 deoxycholate C24 H40 O4 391.285024 392.2923 Deoxycholic acid 10.68 cholate C24 H40 O5 407.278424 408.2857 Cholic acid 10.1 alpha-muricholate C24 H40 O5 407.279824 408.2871 alpha-Muricholic acid 9.38 beta-muricholate C24 H40 O5 407.279824 408.2871 beta-Muricholic acid 9.45 omega-muricholate C24 H40 O5 407.279824 408.2871 omega-Muricholic acid 9.45 glycochenodeoxycholate C26 H43 N O5 448.305624 449.3129 Glycochenodeoxycholic acid 10.06 glycodeoxycholate C26 H43 N O5 448.306124 449.3134 Glycodeoxycholic acid 10.2 glycoursodeoxycholate C26 H43 N O5 448.307124 449.3144 Glycoursodeoxycholic acid 9.26 glycohyodeoxycholate C26 H43 N O5 448.307124 449.3144 Glycohyodeoxycholic acid 9.26 glycocholate C26 H43 N O6 464.302924 465.3102 Glycocholic acid 9.57 glycohyocholate C26 H43 N O6 464.302924 465.3102 Glycohyocholic acid 9.57 taurohyodeoxycholate C26 H45 N O6 S 498.290224 499.2975 Taurohyodeoxycholic acid 8.92 tauroursodeoxycholate C26 H45 N O6 S 498.290324 499.2976 Tauroursodeoxycholic acid 8.92 taurochenodeoxycholate C26 H45 N O6 S 498.290524 499.2978 Taurochenodeoxycholic acid 9.92 taurodeoxycholate C26 H45 N O6 S 498.290524 499.2978 Taurodeoxycholic acid 9.92 taurohyocoholate C26 H45 N O7 S 514.284424 515.2917 Taurohyocholic acid 9.13 tauro-alpha-muricholate C26 H45 N O7 S 514.285324 515.2926 Tauro-alpha-muricholic acid 8.4 tauro-alpha-muricholate + tauro-beta-muricholiate C26 H45 N O7 S 514.285324 515.2926 Tauromuricholic acid 8.4 tauro-beta-muricholate C26 H45 N O7 S 514.285324 515.2926 Tauro-beta-muricholic acid 8.4 taurocholate C26 H45 N O7 S 514.285624 515.2929 Taurocholic acid 10.08 METABOLITES_END #END