#METABOLOMICS WORKBENCH tcavallo_20160831_093044 DATATRACK_ID:715 STUDY_ID:ST000456 ANALYSIS_ID:AN000713 PROJECT_ID:PR000352 VERSION 1 CREATED_ON September 8, 2016, 12:31 pm #PROJECT PR:PROJECT_TITLE Metabolomic changes during active immunization with anti-METH vaccines. PR:PROJECT_SUMMARY Metabolomics studies will be conducted on serum samples from rats immunized with PR:PROJECT_SUMMARY a methamphetamine conjugate vaccine. The Subjects were approximately 300 g adult PR:PROJECT_SUMMARY male Sprague Dawley rats. The following samples were sent to RTI International PR:PROJECT_SUMMARY RCMRC: Pre-immune serum from RI 11-03A (n=12) which is a matched control serum PR:PROJECT_SUMMARY that was collected before starting immunizations, and week 17 bleeds from RI PR:PROJECT_SUMMARY 11-03A (n=12), RI 11-03B (n=8), and RI 11-03C (n=12). The A-C nomenclature PR:PROJECT_SUMMARY denotes A) complete antigen with adjuvant, B) complete antigen without adjuvant PR:PROJECT_SUMMARY and C) only KLH carrier protein and adjuvant without a METH-like hapten. PR:INSTITUTE University of Arkansas PR:DEPARTMENT Department of Pharmacology and Toxicology PR:LAST_NAME Owens PR:FIRST_NAME S. Michael PR:ADDRESS 4301 W. Markham St., #611 Little Rock, AR 72205 USA PR:EMAIL mowens@uams.edu PR:PHONE 501-686-5487 #STUDY ST:STUDY_TITLE Metabolomic changes during active immunization with anti-METH vaccines. ST:STUDY_SUMMARY A targeted metabolomics analysis was performed on serum samples from rats ST:STUDY_SUMMARY immunized with a methamphetamine-like hapten covalently bound to keyhole limpet ST:STUDY_SUMMARY hemocyanin (KLH) monomers, and controls. The subjects were approximately 300 g ST:STUDY_SUMMARY adult male Sprague Dawley rats. RTI International RCMRC received pre-immune ST:STUDY_SUMMARY serum from RI 11-03A (n=12) which is a matched control serum that was collected ST:STUDY_SUMMARY before starting immunizations, and week 17 bleeds from RI 11-03A (n=12), RI ST:STUDY_SUMMARY 11-03B (n=8), and RI 11-03C (n=12). The A-C nomenclature denotes A) complete ST:STUDY_SUMMARY antigen with adjuvant, B) complete antigen without adjuvant and C) only KLH ST:STUDY_SUMMARY carrier protein and adjuvant without a METH-like hapten. The rats’ serum ST:STUDY_SUMMARY samples were extracted and prepared for a combined flow injection (FIA) and ST:STUDY_SUMMARY LC-MS/MS assay (Biocrates AbsoluteIDQ® p180 kit). The Biocrates AbsoluteIDQ® ST:STUDY_SUMMARY p180 kit (Biocrates Life Sciences AG, Innsbruck, Austria) can quantitatively ST:STUDY_SUMMARY measure ~188 biologically relevant metabolites from five analyte groups ST:STUDY_SUMMARY (acylcarnitines, amino acids, biogenic amines, glycerophospho- and ST:STUDY_SUMMARY sphingolipids, and hexoses) on a triple quadrupole mass spectrometer. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery-Sciences-Technology (DST) ST:LABORATORY RTI Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 44 #SUBJECT SU:SUBJECT_TYPE Animal 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 - MO_18 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=18; Rat ID=055-061-772; ID #=772 SUBJECT_SAMPLE_FACTORS - MO_14 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=(60mg/rat); Sample #=14; Rat ID=055-115-828; ID #=828 SUBJECT_SAMPLE_FACTORS - TP_3 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=55; Rat ID=Allstudy-Pool3; ID #=- SUBJECT_SAMPLE_FACTORS - MO_11 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=11; Rat ID=055-122-573; ID #=573 SUBJECT_SAMPLE_FACTORS - P17B_2 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=50; Rat ID=17wk-03B_Pool2; ID #=- SUBJECT_SAMPLE_FACTORS - MO_12 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=12; Rat ID=055-068-005; ID #=- SUBJECT_SAMPLE_FACTORS - MO_44 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=44; Rat ID=071-562-050; ID #=- SUBJECT_SAMPLE_FACTORS - MO_42 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=42; Rat ID=071-554-554; ID #=554 SUBJECT_SAMPLE_FACTORS - TP_2 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=54; Rat ID=Allstudy-Pool2; ID #=- SUBJECT_SAMPLE_FACTORS - MO_8 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=8; Rat ID=055-071-062; ID #=62 SUBJECT_SAMPLE_FACTORS - MO_16 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=12; Sample #=16; Rat ID=055-120-831; ID #=831 SUBJECT_SAMPLE_FACTORS - P17A_1 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=47; Rat ID=17wk-03A_Pool1; ID #=- SUBJECT_SAMPLE_FACTORS - MO_29 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=Imm Protocol (0, 3, 9, 15 wks); Sample #=29; Rat ID=055-126-102; ID #=102 SUBJECT_SAMPLE_FACTORS - MO_20 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=20; Rat ID=055-071-062; ID #=62 SUBJECT_SAMPLE_FACTORS - MO_37 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=Imm Protocol (0, 3, 9, 15 wks); Sample #=37; Rat ID=071-594-608; ID #=608 SUBJECT_SAMPLE_FACTORS - MO_32 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=-; Sample #=32; Rat ID=055-098-008; ID #=- SUBJECT_SAMPLE_FACTORS - MO_39 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=39; Rat ID=071-599-004; ID #=- SUBJECT_SAMPLE_FACTORS - MO_27 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=-; Sample #=27; Rat ID=055-054-555; ID #=555 SUBJECT_SAMPLE_FACTORS - MO_17 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=Imm Protocol (17 wks); Sample #=17; Rat ID=055-092-633; ID #=633 SUBJECT_SAMPLE_FACTORS - MO_25 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=SS-METH(+)MO9-KLH/ no Adjuvant; Sample #=25; Rat ID=055-083-033; ID #=33 SUBJECT_SAMPLE_FACTORS - MO_10 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=10; Rat ID=055-047-851; ID #=851 SUBJECT_SAMPLE_FACTORS - MO_40 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=40; Rat ID=071-551-038; ID #=- SUBJECT_SAMPLE_FACTORS - MO_26 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=(60mg/rat); Sample #=26; Rat ID=055-032-380; ID #=380 SUBJECT_SAMPLE_FACTORS - MO_9 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=9; Rat ID=055-060-862; ID #=862 SUBJECT_SAMPLE_FACTORS - MO_31 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=-; Sample #=31; Rat ID=055-091-814; ID #=814 SUBJECT_SAMPLE_FACTORS - MO_19 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=19; Rat ID=055-080-861; ID #=861 SUBJECT_SAMPLE_FACTORS - MO_24 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=24; Rat ID=055-068-005; ID #=- SUBJECT_SAMPLE_FACTORS - MO_35 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=35; Rat ID=055-026-266; ID #=266 SUBJECT_SAMPLE_FACTORS - MO_21 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=21; Rat ID=055-060-862; ID #=862 SUBJECT_SAMPLE_FACTORS - MO_5 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=Imm Protocol (0, 3, 9, 15 wks); Sample #=5; Rat ID=055-092-633; ID #=633 SUBJECT_SAMPLE_FACTORS - MO_38 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=38; Rat ID=071-596-828; ID #=828 SUBJECT_SAMPLE_FACTORS - MO_23 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=23; Rat ID=055-122-573; ID #=573 SUBJECT_SAMPLE_FACTORS - MO_13 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=SS-METH(+)MO9-KLH/ RIBI; Sample #=13; Rat ID=055-067-613; ID #=613 SUBJECT_SAMPLE_FACTORS - TP_1 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=53; Rat ID=Allstudy-Pool1; ID #=- SUBJECT_SAMPLE_FACTORS - MO_1 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=SS-METH(+)MO9-KLH/ RIBI; Sample #=1; Rat ID=055-067-613; ID #=613 SUBJECT_SAMPLE_FACTORS - MO_41 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=41; Rat ID=071-551-594; ID #=594 SUBJECT_SAMPLE_FACTORS - P17B_1 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=49; Rat ID=17wk-03B_Pool1; ID #=- SUBJECT_SAMPLE_FACTORS - MO_30 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=-; Sample #=30; Rat ID=055-108-354; ID #=354 SUBJECT_SAMPLE_FACTORS - MO_43 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=-; Sample #=43; Rat ID=071-560-345; ID #=345 SUBJECT_SAMPLE_FACTORS - MO_22 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=22; Rat ID=055-047-851; ID #=851 SUBJECT_SAMPLE_FACTORS - MO_28 MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 B; Group=- 03 B; Immunizing agent=8; Sample #=28; Rat ID=055-041-872; ID #=872 SUBJECT_SAMPLE_FACTORS - P0_1 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=45; Rat ID=0wk-03A_Pool1; ID #=- SUBJECT_SAMPLE_FACTORS - MO_33 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=Act. KLH/ RIBI; Sample #=33; Rat ID=055-105-638; ID #=638 SUBJECT_SAMPLE_FACTORS - MO_4 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=12; Sample #=4; Rat ID=055-120-831; ID #=831 SUBJECT_SAMPLE_FACTORS - P17C_2 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=52; Rat ID=17wk-03C_Pool2; ID #=- SUBJECT_SAMPLE_FACTORS - MO_15 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=15; Rat ID=055-037-043; ID #=43 SUBJECT_SAMPLE_FACTORS - MO_36 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=12; Sample #=36; Rat ID=055-025-798; ID #=798 SUBJECT_SAMPLE_FACTORS - MO_7 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=7; Rat ID=055-080-861; ID #=861 SUBJECT_SAMPLE_FACTORS - MO_3 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=3; Rat ID=055-037-043; ID #=43 SUBJECT_SAMPLE_FACTORS - P17C_1 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=51; Rat ID=17wk-03C_Pool1; ID #=- SUBJECT_SAMPLE_FACTORS - MO_2 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=(60mg/rat); Sample #=2; Rat ID=055-115-828; ID #=828 SUBJECT_SAMPLE_FACTORS - MO_34 MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) Immunization #=RI 11-03 C; Group=- 03 C; Immunizing agent=(60mg/rat); Sample #=34; Rat ID=055-295-580; ID #=580 SUBJECT_SAMPLE_FACTORS - P17A_2 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=48; Rat ID=17wk-03A_Pool2; ID #=- SUBJECT_SAMPLE_FACTORS - MO_6 MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) Immunization #=RI 11-03 A; Group=- 03 A; Immunizing agent=-; Sample #=6; Rat ID=055-061-772; ID #=772 SUBJECT_SAMPLE_FACTORS - P0_2 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=46; Rat ID=0wk-03A_Pool2; ID #=- SUBJECT_SAMPLE_FACTORS - PBS_01 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - PBS_02 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - PBS_03 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180 Cal1 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180 Cal2 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180 Cal3 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180 Cal4 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180 Cal5 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180 Cal6 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180 Cal7 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180-MetaDis QC1 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180-MetaDis QC2 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- SUBJECT_SAMPLE_FACTORS - p180-MetaDis QC3 MCV:- | Adjuvant:- | Sample Collection:- Immunization #=-; Group=-; Immunizing agent=-; Sample #=-; Rat ID=-; ID #=- #COLLECTION CO:COLLECTION_SUMMARY Serum Samples from Rats Immunized with a Methamphetamine Conjugate Vaccine #TREATMENT TR:TREATMENT_SUMMARY Treatment A - complete antigen with adjuvant #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Study Phenotypic Pools Thawed serum samples were vortexed and centrifuged at SP:SAMPLEPREP_SUMMARY 5,000 rcf for 4 minutes. The following phenotypic pools were created by SP:SAMPLEPREP_SUMMARY combining 10 µL from each phenotypic sample into a 2 mL LoBind eppendorf tube: SP:SAMPLEPREP_SUMMARY 1. Pre-immune serum from RI 11-03A (n=12) which is a matched control serum that SP:SAMPLEPREP_SUMMARY was collected before starting immunizations. The final volume of this phenotypic SP:SAMPLEPREP_SUMMARY pool was 120 µL which was vortexed for 30 seconds. Two phenotypic pools SP:SAMPLEPREP_SUMMARY (0wk-03A_Pool1 and 0wk-03A_Pool2) of 25 µL each were created. 2. Week 17 bleeds SP:SAMPLEPREP_SUMMARY from RI 11-03A (n=12). The final volume of this phenotypic pool was 120 µL SP:SAMPLEPREP_SUMMARY which was vortexed for 30 seconds. Two phenotypic pools (17wk-03A_Pool1 and SP:SAMPLEPREP_SUMMARY 17wk-03A_Pool1) of 25 µL each were created. 3. RI 11-03B (n=8).The final volume SP:SAMPLEPREP_SUMMARY of this phenotypic pool was 80 µL which was vortexed for 30 seconds. Two SP:SAMPLEPREP_SUMMARY phenotypic pools (17wk-03B_Pool1 and 17wk-03B_Pool2) of 25 µL each were SP:SAMPLEPREP_SUMMARY created. 4. and RI 11-03C (n=12). The final volume of this phenotypic pool was SP:SAMPLEPREP_SUMMARY 120 µL which was vortexed for 30 seconds. Two phenotypic pools SP:SAMPLEPREP_SUMMARY (17wk-03C_Pool1and 17wk-03C_Pool2) of 25 µL each were created. Whole Study SP:SAMPLEPREP_SUMMARY Pooled QC Whole study pooled QC samples were prepared by combining 25 µL of SP:SAMPLEPREP_SUMMARY each phenotypic pool sample created above into a 2 mL LoBind eppendorf tube. SP:SAMPLEPREP_SUMMARY This QC pooled sample was then vortexed for 30 sec. Then, three whole study SP:SAMPLEPREP_SUMMARY pooled QC samples of 25 µL each were aliquoted into 2 mL LoBind eppendorf SP:SAMPLEPREP_SUMMARY tubes. Biocrates Plate Preparation: All samples (Phenotypic pools, whole study SP:SAMPLEPREP_SUMMARY pooled QC and study samples) were vortexed for 10 minutes at 5,000 rpm. Samples SP:SAMPLEPREP_SUMMARY were then centrifuged at 16,000 rcf for 4 minutes and at 4 °C. A Biocrates p180 SP:SAMPLEPREP_SUMMARY kit was prepared following the AbsoluteIDQ™ p180 Kit metabolomics procedure. SP:SAMPLEPREP_SUMMARY Briefly, an internal standard mix was added to 95 of the 96 wells. Next, zero SP:SAMPLEPREP_SUMMARY samples, QC standards and calibration standards were added to their SP:SAMPLEPREP_SUMMARY corresponding wells. The study samples, phenotypic and whole study pooled QC SP:SAMPLEPREP_SUMMARY Samples (20 µL) were then added to the appropriate wells and dried for 30 SP:SAMPLEPREP_SUMMARY minutes under nitrogen flow. The plate was derivatized using a 5% SP:SAMPLEPREP_SUMMARY phenylisothiocyanate (PITC) solution in (1:1:1) ethanol:pyridine:water (v/v/v) SP:SAMPLEPREP_SUMMARY and, then, incubated for 20 minutes at room temperature followed by a drying SP:SAMPLEPREP_SUMMARY step under nitrogen flow. An extraction solvent (5 mM ammonium acetate in SP:SAMPLEPREP_SUMMARY methanol) was added to all wells. The plate was then shaken and centrifuged. SP:SAMPLEPREP_SUMMARY After centrifugation, 150 µL was removed and transferred to a second 96-well SP:SAMPLEPREP_SUMMARY plate (LCMS plate). This second plate was diluted with 150 µL of HPLC grade SP:SAMPLEPREP_SUMMARY water for a subsequent LCMS (MRM analysis) for measuring amino acids and SP:SAMPLEPREP_SUMMARY biogenic amines. All wells in the original plate were diluted with 400 µL of SP:SAMPLEPREP_SUMMARY flow injection analysis (FIA) Running Solvent for a FIA-MS (MRM analysis) for SP:SAMPLEPREP_SUMMARY measuring lipids, acylcarnitines, and hexose. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1100 CH:COLUMN_NAME Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um) CH:FLOW_RATE 0.5mL/min CH:COLUMN_TEMPERATURE 50 degrees C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME ABI Sciex API 4000 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples MO_5 TP_1 MO_35 MO_2 PBS_01 p180 Cal4 MO_4 P17B_2 MO_10 P0_1 MO_17 p180 Cal5 P17B_1 PBS_02 PBS_03 MO_31 MO_36 p180-MetaDis QC1 MO_3 MO_18 MO_14 MO_42 MO_40 MO_29 MO_33 MO_44 MO_34 p180 Cal6 MO_13 MO_41 MO_19 MO_16 p180 Cal1 MO_9 MO_23 MO_24 MO_26 MO_30 P17A_2 MO_22 p180 Cal7 MO_32 MO_38 MO_20 MO_11 TP_2 MO_21 MO_12 MO_15 p180-MetaDis QC3 MO_8 TP_3 MO_39 p180 Cal2 MO_43 P17C_2 MO_37 MO_7 MO_27 MO_6 MO_1 P17C_1 p180 Cal3 MO_25 p180-MetaDis QC2 MO_28 P0_2 P17A_1 Factors MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:- | Adjuvant:- | Sample Collection:- MCV:- | Adjuvant:- | Sample Collection:- MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:Act KLH | Adjuvant:RIBI | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:SSM09 | Adjuvant:RIBI | Sample Collection:Pre-Immune (0 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:SSM09 | Adjuvant:None | Sample Collection:Immunized (17 wks) MCV:- | Adjuvant:- | Sample Collection:- MCV:- | Adjuvant:- | Sample Collection:- C0 36.8 54.7 55.4 39.1 0.828 0.115 30.9 51.6 30.8 43.5 59.1 0.119 54.6 0.883 0.976 36.1 34 32.9 23 63.1 60.3 45.3 39.5 44.2 29 29.8 46 0.143 53 37.5 48 54.8 0.116 36.6 52.9 42.3 47.4 56.3 66.3 56.4 0.137 58.6 66.9 56 36.6 59.8 56.1 25.2 41.8 81.6 38 58.2 54.8 0.131 34.7 52.4 43.2 40.3 56.6 29.4 29.8 48 0.137 52.8 57.1 43 34.6 75.4 C10 0.034 0.039 0.032 0.032 0.041 0.034 0.041 0.041 0.032 0.042 0.036 0.029 0.045 0.043 0.035 0.041 0.033 0.512 0.036 0.034 0.032 0.035 0.027 0.035 0.039 0.039 0.041 0.027 0.031 0.032 0.033 0.033 0.032 0.032 0.033 0.041 0.043 0.041 0.045 0.042 0.034 0.044 0.126 0.035 0.028 0.044 0.031 0.032 0.031 3.87 0.034 0.044 0.038 0.029 0.039 0.058 0.044 0.032 0.036 0.028 0.034 0.051 0.028 0.041 2.15 0.038 0.034 0.038 C10:1 0.022 0.042 0.034 0.028 0.039 0.041 0.032 0.042 0.024 0.042 0.037 0.037 0.04 0.035 0.042 0.039 0.04 0.09 0.035 0.028 0.035 0.037 0.024 0.028 0.039 0.04 0.042 0.027 0.027 0.03 0.029 0.037 0.045 0.029 0.04 0.048 0.045 0.041 0.045 0.038 0.038 0.045 0.085 0.037 0.019 0.042 0.029 0.022 0.032 0.094 0.019 0.043 0.038 0.032 0.046 0.054 0.037 0.03 0.034 0.026 0.029 0.052 0.034 0.034 0.096 0.03 0.03 0.041 C10:2 0.016 0.038 0.013 0.018 0.014 0.027 0.024 0.02 0.014 0.02 0.028 0.027 0.025 0.02 0.024 0.018 0.021 0.039 0.017 0.027 0.018 0.023 0.018 0.022 0.022 0.023 0.02 0.026 0.024 0.029 0.02 0.022 0.026 0.016 0.022 0.033 0.024 0.021 0.027 0.021 0.031 0.028 0.391 0.025 0.013 0.039 0.019 0.016 0.024 0.039 0.018 0.038 0.02 0.023 0.024 0.069 0.026 0.017 0.018 0.017 0.019 0.056 0.022 0.019 0.039 0.018 0.02 0.028 C12 0.025 0.052 0.034 0.032 0.032 0.03 0.034 0.041 0.024 0.04 0.038 0.03 0.039 0.026 0.027 0.055 0.048 0.627 0.03 0.034 0.034 0.03 0.026 0.029 0.035 0.036 0.034 0.024 0.038 0.035 0.032 0.038 0.029 0.024 0.024 0.04 0.045 0.035 0.052 0.031 0.028 0.032 0.056 0.04 0.026 0.039 0.032 0.028 0.03 7.05 0.033 0.05 0.036 0.027 0.035 0.042 0.031 0.027 0.035 0.026 0.026 0.045 0.022 0.041 3.84 0.033 0.03 0.046 C12-DC 0.049 0.047 0.046 0.053 0.075 0.076 0.059 0.05 0.041 0.049 0.051 0.067 0.051 0.08 0.086 0.046 0.052 0.078 0.05 0.049 0.044 0.044 0.053 0.049 0.056 0.039 0.056 0.064 0.051 0.05 0.048 0.043 0.079 0.05 0.043 0.048 0.047 0.054 0.054 0.055 0.069 0.045 0.053 0.044 0.053 0.051 0.046 0.051 0.054 0.075 0.048 0.049 0.043 0.075 0.046 0.056 0.054 0.046 0.049 0.057 0.045 0.049 0.074 0.048 0.072 0.052 0.051 0.055 C12:1 0.016 0.025 0.019 0.018 0.033 0.03 0.025 0.025 0.012 0.025 0.027 0.024 0.032 0.029 0.037 0.023 0.03 0.059 0.021 0.02 0.015 0.028 0.022 0.018 0.037 0.026 0.028 0.021 0.02 0.024 0.02 0.017 0.035 0.023 0.025 0.025 0.035 0.027 0.026 0.029 0.026 0.035 0.09 0.022 0.014 0.034 0.018 0.02 0.017 0.061 0.016 0.028 0.022 0.031 0.028 0.036 0.027 0.025 0.016 0.022 0.017 0.036 0.028 0.019 0.069 0.024 0.019 0.026 C14 0.044 0.096 0.048 0.047 0.014 0.016 0.047 0.111 0.039 0.064 0.094 0.017 0.109 0.014 0.013 0.141 0.095 0.817 0.049 0.075 0.07 0.076 0.048 0.061 0.094 0.06 0.067 0.015 0.058 0.06 0.048 0.075 0.018 0.035 0.041 0.079 0.103 0.078 0.085 0.046 0.019 0.077 0.13 0.067 0.033 0.108 0.042 0.035 0.049 4.16 0.052 0.091 0.075 0.017 0.087 0.103 0.038 0.046 0.061 0.041 0.049 0.084 0.016 0.092 2.3 0.071 0.058 0.085 C14:1 0.028 0.066 0.043 0.035 0.007 0.008 0.031 0.073 0.027 0.047 0.066 0.005 0.074 0.009 0.011 0.083 0.074 0.072 0.046 0.056 0.049 0.055 0.046 0.048 0.063 0.054 0.05 0.003 0.051 0.047 0.043 0.055 0.006 0.027 0.034 0.06 0.069 0.059 0.066 0.052 0.006 0.064 0.064 0.051 0.023 0.068 0.043 0.028 0.035 0.06 0.036 0.069 0.056 0.006 0.058 0.063 0.053 0.03 0.05 0.03 0.04 0.066 0.004 0.063 0.07 0.059 0.045 0.066 C14:1-OH 0.008 0.013 0.011 0.009 0.005 0.009 0.009 0.016 0.009 0.013 0.016 0.009 0.026 0.01 0.01 0.025 0.017 0.011 0.01 0.013 0.014 0.017 0.013 0.013 0.019 0.017 0.016 0.007 0.013 0.011 0.014 0.015 0.007 0.009 0.007 0.02 0.018 0.014 0.018 0.013 0.007 0.02 0.019 0.014 0.007 0.018 0.012 0.007 0.008 0.024 0.009 0.013 0.02 0.009 0.018 0.023 0.012 0.009 0.012 0.007 0.01 0.016 0.007 0.016 0.021 0.021 0.009 0.016 C14:2 0.01 0.025 0.016 0.013 0.006 0.005 0.013 0.023 0.008 0.017 0.021 0.003 0.027 0.006 0.01 0.024 0.027 0.03 0.011 0.018 0.017 0.022 0.018 0.018 0.021 0.019 0.019 0.005 0.014 0.021 0.016 0.025 0.004 0.011 0.012 0.022 0.021 0.021 0.029 0.02 0.006 0.026 0.043 0.02 0.008 0.023 0.014 0.011 0.014 0.027 0.012 0.023 0.024 0.005 0.023 0.028 0.014 0.012 0.017 0.013 0.015 0.028 0.004 0.021 0.029 0.023 0.013 0.025 C14:2-OH 0.01 0.012 0.008 0.011 0.015 0.026 0.011 0.012 0.008 0.01 0.012 0.027 0.013 0.014 0.015 0.015 0.014 0.013 0.012 0.01 0.009 0.012 0.009 0.011 0.011 0.01 0.011 0.023 0.011 0.011 0.008 0.011 0.025 0.008 0.008 0.013 0.011 0.011 0.015 0.012 0.024 0.012 0.014 0.011 0.011 0.014 0.009 0.009 0.008 0.014 0.01 0.011 0.013 0.023 0.01 0.014 0.009 0.008 0.008 0.008 0.01 0.012 0.025 0.01 0.014 0.012 0.009 0.011 C16 0.134 0.274 0.158 0.152 0.006 0.004 0.133 0.287 0.111 0.207 0.219 0.005 0.286 0.006 0.007 0.391 0.252 0.757 0.133 0.162 0.151 0.217 0.166 0.179 0.285 0.231 0.249 0.009 0.14 0.159 0.128 0.188 0.003 0.128 0.109 0.209 0.304 0.205 0.213 0.145 0.008 0.2 0.231 0.176 0.116 0.269 0.17 0.118 0.124 7.42 0.164 0.261 0.216 0.004 0.271 0.289 0.098 0.147 0.187 0.129 0.149 0.257 0.004 0.255 4.01 0.162 0.17 0.229 C16-OH 0.018 0.02 0.01 0.02 0.004 0.007 0.02 0.016 0.014 0.025 0.017 0.012 0.021 0.004 0.004 0.031 0.021 0.01 0.019 0.016 0.016 0.022 0.018 0.016 0.021 0.021 0.021 0.011 0.016 0.013 0.011 0.017 0.003 0.017 0.009 0.016 0.027 0.019 0.024 0.014 0.014 0.018 0.015 0.016 0.013 0.023 0.012 0.014 0.016 0.014 0.019 0.023 0.021 0.004 0.023 0.019 0.016 0.019 0.011 0.02 0.019 0.02 0.004 0.019 0.012 0.016 0.02 0.023 C16:1 0.017 0.041 0.029 0.021 0.018 0.036 0.029 0.05 0.019 0.027 0.044 0.034 0.051 0.018 0.022 0.059 0.052 0.031 0.022 0.041 0.029 0.04 0.032 0.031 0.038 0.037 0.034 0.033 0.027 0.027 0.022 0.039 0.036 0.017 0.021 0.041 0.05 0.043 0.034 0.027 0.034 0.044 0.037 0.035 0.016 0.043 0.024 0.015 0.024 0.036 0.018 0.041 0.045 0.036 0.04 0.035 0.023 0.018 0.033 0.016 0.02 0.042 0.033 0.049 0.032 0.034 0.025 0.039 C16:1-OH 0.013 0.02 0.01 0.012 0.005 0.006 0.012 0.022 0.008 0.021 0.017 0.006 0.018 0.007 0.006 0.026 0.02 0.011 0.011 0.015 0.014 0.018 0.01 0.017 0.025 0.019 0.02 0.006 0.016 0.015 0.012 0.018 0.006 0.01 0.012 0.016 0.021 0.017 0.02 0.013 0.007 0.019 0.017 0.015 0.011 0.025 0.015 0.011 0.014 0.02 0.015 0.021 0.021 0.005 0.019 0.023 0.012 0.013 0.017 0.012 0.012 0.019 0.005 0.021 0.016 0.017 0.013 0.016 C16:2 0.006 0.017 0.011 0.007 0.011 0.007 0.009 0.017 0.007 0.01 0.017 0.007 0.019 0.014 0.016 0.022 0.019 0.011 0.008 0.009 0.013 0.016 0.011 0.009 0.017 0.015 0.017 0.006 0.009 0.012 0.01 0.016 0.005 0.006 0.007 0.014 0.015 0.013 0.013 0.01 0.006 0.017 0.02 0.014 0.007 0.021 0.009 0.006 0.007 0.012 0.008 0.02 0.018 0.007 0.017 0.02 0.007 0.006 0.011 0.009 0.009 0.017 0.006 0.015 0.011 0.014 0.009 0.018 C16:2-OH 0.011 0.016 0.014 0.016 0.024 0.02 0.019 0.017 0.014 0.014 0.015 0.019 0.016 0.032 0.035 0.023 0.018 0.021 0.018 0.014 0.019 0.018 0.015 0.015 0.015 0.019 0.02 0.016 0.014 0.018 0.013 0.016 0.021 0.013 0.013 0.018 0.017 0.016 0.016 0.014 0.019 0.015 0.022 0.015 0.017 0.02 0.016 0.013 0.015 0.022 0.015 0.018 0.019 0.018 0.017 0.019 0.017 0.014 0.014 0.016 0.015 0.019 0.016 0.017 0.027 0.02 0.014 0.019 C18 0.083 0.121 0.052 0.107 0.004 0.005 0.103 0.106 0.071 0.164 0.071 0.005 0.086 0.006 0.007 0.14 0.079 0.774 0.109 0.076 0.065 0.08 0.063 0.073 0.137 0.074 0.08 0.004 0.066 0.067 0.043 0.079 0.007 0.099 0.046 0.081 0.112 0.059 0.085 0.059 0.008 0.075 0.175 0.078 0.09 0.116 0.067 0.096 0.068 4.18 0.127 0.119 0.074 0.006 0.104 0.102 0.039 0.107 0.076 0.096 0.103 0.098 0.004 0.086 2.19 0.063 0.122 0.088 C18:1 0.11 0.22 0.131 0.116 0.018 0.016 0.127 0.262 0.09 0.159 0.182 0.011 0.235 0.018 0.029 0.286 0.208 0.087 0.131 0.165 0.136 0.179 0.139 0.143 0.231 0.171 0.176 0.01 0.123 0.143 0.132 0.183 0.017 0.095 0.104 0.158 0.219 0.16 0.168 0.138 0.012 0.196 0.234 0.145 0.113 0.22 0.131 0.091 0.103 0.082 0.12 0.227 0.206 0.017 0.192 0.217 0.08 0.106 0.181 0.11 0.124 0.225 0.016 0.219 0.087 0.151 0.128 0.194 C18:1-OH 0.017 0.028 0.017 0.022 0.016 0.018 0.026 0.033 0.018 0.029 0.028 0.014 0.026 0.019 0.015 0.042 0.037 0.019 0.022 0.026 0.025 0.028 0.023 0.019 0.035 0.026 0.028 0.014 0.019 0.018 0.018 0.026 0.02 0.016 0.019 0.027 0.034 0.02 0.024 0.024 0.014 0.026 0.032 0.024 0.019 0.028 0.021 0.017 0.021 0.023 0.02 0.034 0.029 0.015 0.034 0.029 0.022 0.022 0.029 0.02 0.024 0.032 0.014 0.028 0.021 0.027 0.02 0.026 C18:2 0.048 0.116 0.085 0.065 0.02 0.009 0.051 0.139 0.05 0.078 0.077 0.011 0.144 0.021 0.019 0.16 0.116 0.051 0.061 0.073 0.079 0.109 0.076 0.095 0.145 0.097 0.117 0.007 0.055 0.094 0.062 0.089 0.013 0.05 0.047 0.087 0.122 0.099 0.088 0.064 0.008 0.12 0.18 0.071 0.047 0.126 0.059 0.043 0.045 0.057 0.065 0.14 0.103 0.009 0.107 0.129 0.037 0.06 0.107 0.053 0.058 0.128 0.008 0.136 0.052 0.074 0.069 0.096 C2 2.26 17.1 17.8 1.74 0.043 0.03 1.59 19.8 2.96 2.98 18.5 0.033 19.4 0.051 0.044 15.1 17 4.01 1.37 12.8 12.7 21 12.8 16.8 11.5 31.4 14.9 0.029 10.4 12.3 9.34 12.1 0.03 2.37 16.7 11.3 12.5 21.1 16.7 14.5 0.025 16 40.8 15 3.65 17.3 16.5 2.26 7.54 18.8 2.74 17.3 28 0.033 18.5 25.6 5.82 2.63 21 1.73 1.33 22.9 0.026 14.2 11.2 12.7 2.41 17.7 C3 0.346 0.447 0.524 0.318 0.02 0.013 0.285 0.46 0.281 0.423 0.388 0.024 0.452 0.021 0.022 0.266 0.198 0.697 0.212 0.344 0.403 0.344 0.462 0.378 0.211 0.363 0.275 0.012 0.412 0.3 0.388 0.338 0.009 0.421 0.288 0.292 0.308 0.34 0.419 0.353 0.014 0.417 0.653 0.384 0.436 0.481 0.379 0.314 0.201 8.39 0.355 0.476 0.452 0.01 0.282 0.468 0.508 0.42 0.323 0.305 0.305 0.423 0.009 0.377 4.49 0.563 0.365 0.464 C3-DC (C4-OH) 0.05 0.103 0.078 0.056 0.019 0.023 0.041 0.124 0.043 0.061 0.098 0.011 0.119 0.021 0.019 0.118 0.145 0.077 0.053 0.105 0.066 0.106 0.083 0.096 0.106 0.132 0.108 0.014 0.066 0.083 0.081 0.069 0.02 0.064 0.073 0.115 0.119 0.096 0.115 0.095 0.018 0.097 0.289 0.073 0.032 0.115 0.076 0.058 0.069 0.048 0.051 0.1 0.104 0.02 0.14 0.139 0.078 0.087 0.08 0.049 0.055 0.148 0.018 0.092 0.065 0.08 0.057 0.11 C3-OH 0.013 0.013 0.013 0.017 0.022 0.017 0.017 0.012 0.01 0.012 0.013 0.019 0.019 0.024 0.022 0.014 0.011 0.016 0.013 0.016 0.015 0.023 0.014 0.014 0.018 0.013 0.015 0.016 0.015 0.014 0.016 0.01 0.014 0.016 0.015 0.012 0.016 0.014 0.017 0.015 0.021 0.014 0.037 0.011 0.014 0.021 0.015 0.011 0.008 0.012 0.014 0.015 0.01 0.016 0.016 0.02 0.014 0.018 0.016 0.014 0.015 0.016 0.016 0.016 0.018 0.015 0.013 0.015 C3:1 0.007 0.007 0.01 0.011 0.021 0.009 0.014 0.012 0.008 0.008 0.012 0.008 0.01 0.017 0.017 0.008 0.008 0.012 0.006 0.011 0.007 0.021 0.01 0.009 0.011 0.015 0.008 0.005 0.008 0.01 0.007 0.01 0.008 0.009 0.009 0.008 0.007 0.011 0.012 0.007 0.005 0.011 0.01 0.009 0.009 0.009 0.006 0.007 0.008 0.013 0.011 0.009 0.009 0.008 0.01 0.012 0.013 0.01 0.007 0.009 0.011 0.007 0.005 0.008 0.017 0.007 0.01 0.01 C4 0.114 0.284 0.317 0.114 0.02 0.011 0.094 0.276 0.142 0.166 0.277 0.011 0.269 0.023 0.028 0.2 0.191 0.76 0.071 0.225 0.245 0.277 0.185 0.226 0.136 0.226 0.192 0.01 0.236 0.165 0.235 0.242 0.012 0.179 0.24 0.171 0.199 0.331 0.306 0.243 0.011 0.25 0.727 0.19 0.135 0.31 0.294 0.117 0.133 8.17 0.131 0.303 0.333 0.01 0.204 0.403 0.87 0.181 0.146 0.103 0.108 0.338 0.008 0.203 4.25 0.249 0.138 0.314 C4:1 0.01 0.013 0.009 0.011 0.02 0.012 0.019 0.015 0.009 0.009 0.012 0.012 0.014 0.028 0.022 0.012 0.016 0.02 0.01 0.014 0.013 0.024 0.01 0.013 0.009 0.017 0.009 0.011 0.014 0.013 0.01 0.012 0.013 0.012 0.015 0.01 0.012 0.012 0.013 0.013 0.013 0.012 0.035 0.012 0.01 0.014 0.007 0.011 0.012 0.037 0.013 0.017 0.011 0.012 0.014 0.016 0.017 0.007 0.01 0.01 0.012 0.012 0.012 0.011 0.033 0.01 0.008 0.014 C6 (C4:1-DC) 0.018 0.047 0.046 0.016 0.018 0.036 0.026 0.054 0.015 0.024 0.053 0.029 0.062 0.022 0.018 0.048 0.059 0.334 0.014 0.041 0.038 0.069 0.03 0.041 0.038 0.069 0.044 0.025 0.033 0.057 0.026 0.056 0.032 0.019 0.03 0.041 0.055 0.059 0.044 0.027 0.031 0.052 0.113 0.044 0.013 0.048 0.034 0.017 0.028 3.84 0.022 0.048 0.074 0.028 0.053 0.074 0.032 0.022 0.045 0.016 0.026 0.055 0.024 0.047 2.01 0.028 0.019 0.046 C5 0.16 0.189 0.176 0.157 0.033 0.017 0.144 0.166 0.162 0.206 0.131 0.015 0.173 0.036 0.037 0.193 0.117 0.785 0.113 0.089 0.131 0.163 0.119 0.115 0.092 0.148 0.185 0.015 0.124 0.105 0.132 0.171 0.019 0.164 0.116 0.08 0.121 0.133 0.14 0.106 0.018 0.138 0.633 0.134 0.157 0.188 0.104 0.143 0.095 8.42 0.188 0.198 0.191 0.016 0.118 0.227 0.135 0.24 0.124 0.107 0.134 0.197 0.016 0.155 4.71 0.173 0.148 0.148 C5-M-DC 0.023 0.02 0.024 0.025 0.057 0.043 0.025 0.024 0.021 0.022 0.022 0.046 0.023 0.05 0.05 0.022 0.03 0.053 0.022 0.027 0.026 0.028 0.02 0.021 0.022 0.019 0.027 0.047 0.021 0.023 0.025 0.026 0.06 0.022 0.025 0.023 0.018 0.028 0.024 0.025 0.05 0.021 0.043 0.021 0.024 0.022 0.021 0.023 0.026 0.017 0.021 0.017 0.023 0.049 0.02 0.024 0.02 0.027 0.023 0.023 0.027 0.021 0.047 0.02 0.041 0.02 0.022 0.023 C5-OH (C3-DC-M) 0.104 0.119 0.119 0.125 0.173 0.092 0.1 0.13 0.108 0.109 0.132 0.101 0.121 0.193 0.174 0.122 0.109 0.183 0.104 0.13 0.133 0.124 0.11 0.104 0.11 0.113 0.118 0.115 0.114 0.117 0.115 0.113 0.13 0.107 0.125 0.124 0.115 0.118 0.135 0.119 0.133 0.113 0.191 0.12 0.108 0.147 0.124 0.107 0.136 0.141 0.111 0.145 0.145 0.085 0.109 0.137 0.111 0.119 0.12 0.103 0.115 0.122 0.081 0.122 0.155 0.121 0.104 0.146 C5:1 0.019 0.024 0.021 0.021 0.042 0.029 0.026 0.023 0.018 0.022 0.025 0.023 0.029 0.036 0.04 0.021 0.021 0.043 0.022 0.022 0.026 0.033 0.023 0.02 0.021 0.025 0.024 0.018 0.022 0.024 0.019 0.021 0.036 0.018 0.021 0.02 0.026 0.022 0.023 0.02 0.022 0.016 0.059 0.022 0.024 0.024 0.018 0.023 0.02 0.042 0.02 0.032 0.021 0.03 0.019 0.031 0.022 0.02 0.021 0.019 0.019 0.026 0.029 0.022 0.053 0.019 0.013 0.026 C5:1-DC 0.007 0.013 0.007 0.011 0.01 0.009 0.013 0.01 0.005 0.007 0.011 0.006 0.017 0.015 0.014 0.014 0.012 0.012 0.008 0.008 0.012 0.029 0.009 0.012 0.009 0.016 0.013 0.007 0.01 0.013 0.009 0.009 0.008 0.008 0.011 0.007 0.01 0.013 0.01 0.009 0.009 0.008 0.022 0.011 0.008 0.011 0.008 0.01 0.009 0.023 0.012 0.011 0.011 0.008 0.013 0.017 0.011 0.009 0.008 0.009 0.007 0.011 0.007 0.008 0.021 0.008 0.007 0.013 C5-DC (C6-OH) 0.01 0.011 0.008 0.014 0.01 0.009 0.015 0.012 0.008 0.011 0.011 0.009 0.019 0.008 0.009 0.011 0.013 0.014 0.008 0.013 0.014 0.016 0.01 0.008 0.01 0.014 0.012 0.007 0.007 0.012 0.006 0.01 0.007 0.01 0.012 0.009 0.011 0.011 0.011 0.01 0.01 0.01 0.067 0.013 0.007 0.019 0.009 0.009 0.01 0.014 0.011 0.014 0.014 0.007 0.013 0.024 0.01 0.009 0.015 0.009 0.012 0.014 0.007 0.014 0.013 0.007 0.011 0.013 C6:1 0.009 0.011 0.009 0.01 0.017 0.03 0.011 0.011 0.008 0.008 0.01 0.042 0.016 0.018 0.021 0.008 0.014 0.014 0.009 0.012 0.011 0.017 0.008 0.01 0.009 0.012 0.012 0.054 0.01 0.01 0.007 0.01 0.011 0.012 0.01 0.01 0.013 0.011 0.008 0.009 0.1 0.014 0.018 0.011 0.009 0.01 0.009 0.009 0.01 0.018 0.008 0.012 0.009 0.011 0.012 0.014 0.014 0.01 0.009 0.008 0.009 0.013 0.014 0.011 0.016 0.009 0.008 0.014 C7-DC 0.007 0.007 0.005 0.006 0.006 0.013 0.011 0.007 0.006 0.008 0.008 0.011 0.008 0.006 0.008 0.008 0.01 0.014 0.007 0.006 0.006 0.01 0.006 0.006 0.007 0.008 0.009 0.009 0.007 0.007 0.006 0.007 0.012 0.006 0.008 0.007 0.009 0.007 0.009 0.009 0.009 0.007 0.02 0.006 0.004 0.008 0.006 0.006 0.008 0.018 0.007 0.006 0.008 0.011 0.008 0.01 0.01 0.01 0.008 0.007 0.006 0.01 0.011 0.007 0.016 0.007 0.006 0.01 C8 0.031 0.045 0.033 0.035 0.034 0.042 0.038 0.038 0.031 0.029 0.034 0.041 0.046 0.037 0.047 0.041 0.037 0.327 0.028 0.033 0.033 0.038 0.028 0.031 0.032 0.039 0.04 0.036 0.027 0.031 0.032 0.038 0.054 0.032 0.035 0.036 0.043 0.038 0.037 0.033 0.038 0.035 0.086 0.033 0.031 0.044 0.031 0.027 0.033 5.1 0.029 0.04 0.037 0.049 0.03 0.048 0.028 0.032 0.033 0.03 0.031 0.041 0.046 0.033 2.66 0.028 0.034 0.039 C9 0.013 0.018 0.013 0.015 0.011 0.02 0.017 0.02 0.01 0.016 0.014 0.018 0.017 0.011 0.017 0.018 0.015 0.022 0.014 0.015 0.017 0.018 0.011 0.015 0.018 0.014 0.017 0.015 0.017 0.017 0.013 0.013 0.025 0.015 0.016 0.016 0.015 0.016 0.017 0.019 0.016 0.014 0.103 0.016 0.015 0.024 0.013 0.011 0.015 0.031 0.012 0.02 0.015 0.019 0.017 0.034 0.018 0.016 0.013 0.012 0.014 0.029 0.018 0.014 0.027 0.019 0.012 0.018 Ala 1115 730 487 975 0 385 1125 505 960 1220 515 748 498 0 0 302 287 315 1095 530 491 384 590 985 418 357 380 1150 625 469 575 460 21.5 920 472 510 391 361 660 466 1720 405 288 515 985 705 535 1050 520 1200 950 780 368 40.1 305 590 805 890 353 1050 1030 560 199 442 740 715 1030 655 Arg 270 218 159 283 0 114 273 162 245 314 174 215 167 0 0 150 129 119 282 186 198 175 116 160 189 147 164 268 180 159 173 179 3.96 235 122 191 177 135 209 175 399 138 180 193 249 234 179 252 156 287 276 236 146 9.9 161 192 178 285 178 219 271 173 55.8 38 220 178 265 222 Asn 147 110 79 124 0 96.2 155 73.5 154 180 65.5 196 79 0 0 51.5 43.5 15.9 148 74 52 57.5 69 110 77 59 70.5 306 73 68 65 61.5 4.99 150 50.5 62.5 59 53.5 88 68.5 400 64 13.8 67.5 147 97 70 142 60.5 286 133 108 57 10 60.5 86.5 99.5 122 58.5 155 129 74 51.8 78 154 84.5 145 87.5 Asp 119 102 84 116 0 107 125 71.5 79.5 131 58.5 181 75.5 0 0 49.5 56.5 12.2 119 74 69 73.5 59 180 81.5 45.4 98 331 86.5 73 93 90 3.46 82.5 48.5 57.5 72.5 45.7 94.5 49.1 377 55 118 71.5 81 97.5 57.5 113 113 333 114 114 73.5 12.2 81.5 96.5 74 110 69 104 119 90.5 53.6 85 164 65.5 104 85.5 Cit 110 149 141 90 0 100 80.5 156 112 120 118 208 140 0 0.066 97 69.5 31.3 85 119 93 111 142 352 142 147 125 266 124 143 149 102 4.18 83 76.5 92.5 88.5 104 149 129 420 130 122 117 71.5 145 82 88.5 95.5 319 99 150 98.5 10.5 112 176 147 80 87 89.5 88.5 150 56.9 108 170 210 93.5 137 Gln 655 850 875 600 0 434 745 860 600 845 550 842 885 0 0 780 635 302 725 575 510 770 750 705 860 795 730 1060 530 820 600 615 19.2 575 520 540 600 690 655 525 1670 775 600 600 635 865 545 660 445 1060 755 970 800 39.8 700 920 655 635 765 485 590 850 196 770 658 840 625 745 Glu 359 364 198 374 0 198 393 280 340 505 325 368 279 1.08 1.84 213 144 156 392 337 324 160 180 555 206 126 263 535 354 176 337 320 10.4 297 239 289 289 155 419 293 898 161 184 311 296 321 288 349 368 557 372 339 172 20.7 205 269 177 430 244 378 333 225 99.8 305 381 248 412 427 Gly 485 595 480 575 0 534 590 488 491 675 515 1050 510 0 0 338 370 207 575 530 451 464 575 430 655 479 493 1320 560 481 505 515 24.7 489 413 520 374 372 635 473 2100 467 280 510 452 610 457 434 560 1450 625 595 416 48.3 520 590 359 535 367 520 550 555 250 525 931 570 525 675 His 102 105 84.5 99 0.147 106 113 82 93.5 135 74 198 80.5 0.228 0.314 69.5 52.5 71 112 95 74.5 67.5 71.5 64.5 81 64 77 264 78.5 71.5 72.5 64 5.29 112 66 78.5 66.5 63 96.5 84 434 61.5 160 76 109 106 67.5 98 75 284 121 113 66 9.55 68 103 96 99 68 97 108 91 48.8 83 184 86.5 110 105 Ile 174 195 170 194 0 106 189 172 156 236 173 210 173 0 0 146 129 72.7 186 152 140 158 144 113 194 143 199 258 151 144 168 153 5.21 188 136 141 156 145 189 156 429 150 112 138 188 203 138 171 153 278 159 209 147 9.69 167 205 157 172 124 177 200 182 47.5 171 185 161 181 210 Leu 295 313 236 323 0 100 313 270 261 407 285 210 266 0 0 223 194 137 312 257 231 228 214 174 275 226 274 259 271 214 261 243 5.49 322 249 236 252 220 318 264 431 226 182 229 306 322 221 300 280 281 259 329 215 9.03 240 304 208 295 198 286 328 274 50.4 253 227 246 296 348 Lys 545 505 367 620 0 216 710 414 497 725 387 424 405 0 0 370 209 189 605 462 410 374 303 274 293 326 356 556 409 359 303 446 8.33 530 314 382 358 306 482 340 800 263 307 468 460 525 436 520 370 561 710 545 396 21.2 251 415 431 565 341 510 655 371 104 451 397 398 600 550 Met 77 62.5 49.9 80.5 0 125 79.5 39.6 69 107 43.8 222 45 0 0 38.2 27.1 20.6 95 55 42.1 40.7 40.1 33.8 40.4 38.2 37.6 254 38 45.5 43.7 35.9 3.71 85 49.1 43.1 38.7 33.4 61.5 46 395 37.2 59 43 78.5 64 45 78.5 47 287 66.5 64 34.9 9.4 39.5 57 71.5 103 28.9 89.5 78.5 56.5 56.2 33.7 160 59.5 106 59.5 Orn 106 128 112 116 0 111 123 122 105 150 142 215 120 0 0 77.5 42.3 48.1 115 116 86.5 73 105 62 62.5 72.5 93 270 112 65 110 115 4.49 121 146 92 63 81 135 91.5 403 80 96.5 117 124 136 97.5 126 143 262 103 151 76 9.76 58 98.5 84 100 80.5 117 126 86.5 51.6 233 169 99.5 119 171 Phe 111 130 102 135 0 108 126 103 100 164 110 210 104 0 0 86.5 67.5 61.9 125 106 102 89 76.5 84 97 85.5 99 267 111 81.5 105 109 4.79 128 103 105 88 81 141 103 416 81.5 117 98.5 113 136 93.5 131 115 286 118 135 85.5 9.96 91 116 79 130 84 117 133 108 49.1 102 187 97 136 147 Pro 377 267 178 420 0 234 381 166 348 500 196 416 171 0 0 114 108 190 422 190 178 150 160 139 179 142 162 519 195 173 173 179 8.89 421 180 158 146 153 221 167 829 154 98.5 190 415 268 165 387 177 542 372 273 144 19.3 153 209 305 353 156 388 397 189 104 165 408 222 403 227 Ser 469 431 403 535 0 99.9 565 362 407 630 412 212 369 0 0 261 272 76.5 525 428 376 330 319 303 415 295 302 277 408 332 359 391 4.54 505 360 379 289 308 451 361 410 311 197 393 525 510 396 480 389 264 535 575 307 10.5 315 402 401 480 314 483 550 381 51.8 399 184 391 500 494 Thr 441 364 263 457 0 106 403 288 395 525 316 199 293 0 0 181 193 98.3 471 300 263 227 233 615 310 204 275 277 317 234 336 263 4.62 407 284 242 231 225 409 357 415 233 218 334 365 365 363 340 281 284 381 397 248 9.98 236 357 415 366 224 490 440 331 52.9 366 205 265 433 406 Trp 138 143 113 185 0 112 140 115 145 247 99 201 117 0 0 64 46.8 55 176 93 92 78.5 109 96 64 60 85 279 86.5 103 98 81 4.69 158 98 82.5 95.5 85 137 112 408 125 30.9 96 143 152 104 152 81 302 152 152 71.5 9.73 83.5 117 125 171 64 123 141 101 50.7 88.5 181 140 190 137 Tyr 171 109 91 163 0 108 172 74 137 230 64.5 198 71.5 0 0 50.5 52 73.7 201 58.5 64 61.5 57.5 56.5 66 63 65.5 277 69.5 61 64.5 68.5 5.15 169 54 70 60 76 84 54 417 65 39.7 76 141 114 59 175 65 292 192 118 54.5 9.37 61.5 78.5 53.5 157 58.5 149 179 71.5 49.7 73 193 56.5 186 90.5 Val 246 255 215 277 0 209 276 212 224 328 201 402 207 0 0 190 143 208 255 199 179 196 191 142 238 195 243 560 186 192 212 180 10 288 163 183 196 182 224 179 832 196 140 166 287 263 160 265 177 512 226 268 194 20.1 204 244 202 252 157 241 284 220 96.9 211 385 225 265 246 Ac-Orn 5.75 11.2 9.05 6.3 0 9.34 5.95 11 6.5 8.95 8.8 18.4 10.1 0 0.988 7.85 3.7 2.28 7.35 10.5 11.7 7.5 7.7 6.4 8.45 12.2 9.35 25.7 8.25 10.2 13.6 6.9 0.554 7.75 5.25 7.8 6.85 8 10.7 8.2 47 9 20.2 6.4 4.98 11.8 5.65 6.85 6.55 18.6 6.5 12.7 9.5 1.14 7.85 11.6 7.1 7.25 6.65 5.85 8.75 10.1 4.34 8.6 10.2 14.8 6.85 12.2 ADMA 0.89 0.8 0.705 0.72 0 5.15 0.685 0.53 0.82 1.49 0.645 9.68 0.79 0 0 0.53 0.39 0.745 1.22 0.461 0.565 0.417 0.645 1.2 0.635 0.575 0.645 11.8 0.73 0.466 0.494 0.65 0.288 0.745 0.6 0.54 0.54 0.425 1.08 0.59 23.6 0.455 0.308 0.845 0.715 0.615 0.765 0.845 0.67 14.7 1.09 0.77 0.505 0.487 0.363 0.645 0.725 1.37 0.61 0.795 0.875 0.605 2.28 0.565 8.29 0.735 1.12 0.805 alpha-AAA 1.76 1.54 1.16 1.74 0 17.4 1.77 1.32 1.53 2.05 1.09 39.5 1.51 0 0.796 0.94 0.965 2.45 1.71 1.29 0.87 0.975 0.935 1 1.05 0.91 1.29 52 1.33 1.19 0.91 1.17 1.29 1.45 0.88 1.26 0.975 1.03 1.31 1.1 92.6 1.09 1.35 0.935 1.49 1.62 0.815 2.17 1.17 42.2 1.6 1.69 0.925 2.01 1.09 1.47 1.3 1.48 1.01 1.82 1.66 1.21 8.22 1.15 21.9 1.78 2.06 1.28 c4-OH-Pro 0 0 0 0 0 21.2 0 0 0 0 0 36.8 0 0 0 0 0 4.44 0 0 0 0 0 0 0 0 0 50.7 0 0 0 0 1.17 0 0 0 0 0 0 0 93.2 0 0 0 0 0 0 0 0 52.7 0 0 0 2.14 0 0 0 0 0 0 0 0 7.7 0 27.1 0 0 0 Carnosine 0.073 0.032 0 0.079 0 11.1 0.081 0 0.05 0.086 0 20.3 0 0 0 0 0 0.935 0.075 0 0 0 0 0 0 0 0 26.2 0 0 0 0 0.459 0.13 0 0 0 0 0 0 42.5 0 0.255 0 0.072 0.051 0 0.058 0 27.8 0.122 0.037 0 1.05 0 0.041 0 0.063 0 0.06 0.052 0 4.85 0 14.2 0 0.096 0 Creatinine 24.3 56.5 12.8 21.1 0 261 20.5 32.2 26.2 30.5 35.4 348 34.3 0 0 29.4 28.9 71.3 24.5 25 25.7 25.6 25.9 83 32.7 25.1 30.5 660 28.5 26.6 32.4 21.9 6.06 20.4 25.1 28.1 25.3 24.8 32.8 27.6 720 24.9 730 29.9 19.7 51.5 20 25.8 25.4 662 20.8 51.5 24.7 21.7 20.5 131 27.8 23.2 28.7 16.2 24.5 120 114 34.1 390 29.4 27.5 27.9 DOPA 0.119 0.116 0 0.011 0.057 10.9 0.116 0 0.142 0.106 0.012 19.9 0.023 0.014 0 0.008 0.05 0.885 0.082 0.031 0.044 0.014 0.061 0.056 0.016 0.002 0.016 28.1 0 0.079 0.01 0.111 0.376 0.058 0 0.05 0.008 0.058 0.035 0 40.8 0 0.044 0 0.085 0.037 0.094 0.051 0.012 23.3 0.032 0.052 0 1.16 0.055 0.041 0 0.076 0.03 0 0.138 0.025 5.21 0.052 9.37 0 0.04 0.059 Dopamine 0 0 0 0 0 20.5 0 0 0 0 0 38 0 0 0 0 0 1.15 0 0 0 0 0 0 0 0 0 57.4 0 0 0 0 0.99 0 0 0 0 0 0 0 83.4 0 0 0 0 0 0 0 0 39.7 0 0 0 1.88 0 0 0 0 0 0 0 0 11 0 14.3 0 0 0 Histamine 0.329 0.12 0 0.255 0 21.3 0.66 0.07 0.174 0.358 0.086 39.6 0.067 0 0 0.028 0.012 2.19 0.244 0 0 0 0.021 0.002 0 0.001 0.03 53.3 0 0.007 0 0 0.976 0.159 0 0.041 0.03 0.072 0 0.019 85.8 0 0.164 0 0.165 0.107 0 0.259 0 32 0.131 0.125 0.209 2.01 0.011 0.05 0.027 0.161 0.041 0.243 0.242 0.043 10.1 0.219 18.9 0.061 0.266 0 Kynurenine 2.75 2.63 0.78 1.97 0 22.3 2.71 2.39 3.78 4.22 0.805 38.9 2.39 0 0 3.55 1.37 1.81 3.05 1.29 0.61 0.575 1.35 1.33 0.895 1.16 1.7 54.9 2.05 1.06 0.715 1.97 0.966 2.19 0.62 0.5 0.815 0.8 1.55 0.63 83.9 0.89 3 1.77 1.62 2.51 0.47 2.44 0.81 67.1 4.23 2.66 1.8 1.93 0.725 1.69 0.79 3.15 3.09 2 1.94 1.74 10.2 1.76 37.6 1.75 3.56 1.53 Met-SO 13.5 12.1 8.65 22.9 0 25.4 14.1 10.6 8.65 14.7 13.5 42.6 11.5 0 0 7.05 8.15 1.88 12.6 14.2 10.7 10.7 3.96 7.4 13.3 3.8 12 48.8 13.1 8.8 9.4 13.6 0.909 11.3 9.95 7.1 11.5 14.7 14.5 12.5 83.3 12.9 1.87 10.5 6.6 12.2 11.2 7.95 10.1 47.8 5.15 12.1 10.8 1.74 5.1 9 8.95 9.9 11.2 11.9 22 8.65 10.3 12.5 25.7 9.55 14.6 14.2 Nitro-Tyr 0 0 0 0 0 20.3 0 0 0 0 0 40.7 0 0 0 0 0 2.02 0 0 0 0 0 0 0 0 0 55 0 0 0 0 1.15 0 0 0 0 0 0 0 84.6 0 0 0 0 0 0 0 0 37.3 0 0 0 1.81 0 0 0 0 0 0 0 0 9.39 0 21.8 0 0 0 PEA 0 0 0 0 0 1.92 0 0 0 0 0 4.46 0 0 0 0 0 0.148 0 0 0 0 0 0 0 0 0 2.99 0 0 0 0 0.099 0 0 0 0 0 0 0 10.8 0 0 0 0 0 0 0 0 6.45 0 0 0 0.256 0 0 0 0 0 0 0 0 0.813 0 2.66 0 0 0 Putrescine 1.34 0.337 0.071 0.84 0.043 1.96 0.72 0.073 1.27 1.19 0.038 3.79 0.079 0.039 0.042 0.104 0.131 0.207 0.52 0.009 0.008 0.015 0.037 0.093 0.028 0.036 0.171 5.9 0.012 0.021 0.008 0.007 0.09 0.865 0.009 0.048 0.031 0.094 0.024 0.072 8.36 0.016 0.985 0.016 0.665 0.318 0.017 1.15 0.009 6.23 1.33 0.328 0.139 0.236 0.077 0.229 0.086 0.875 0.163 0.795 0.705 0.174 0.971 0.08 2.98 0.019 1.01 0.026 SDMA 0 0 0 0 0 21.5 0 0 0 0 0 39 0 0 0 0.006 0 0.032 0 0 0 0 0 0.356 0 0 0 56.6 0 0.059 0.046 0 0.798 0 0 0 0 0 0.169 0 82.8 0 1.01 0 0 0 0 0 0 6.82 0 0.282 0 2.37 0.031 0 0 0 0 0 0 0.081 9.87 0 2.74 0 0 0 Serotonin 5.65 7.3 5.95 5.55 0.023 2.02 5.35 5.3 5.2 7.2 6.15 3.81 5.9 0.02 0.025 3.2 4.1 0.229 6.1 4.8 5.15 5.7 4.66 14.8 3.76 2.7 7.05 5.65 3.91 4.95 4.15 4.67 0.092 5.05 2.57 5.9 4.5 5.05 8.2 5.3 8.51 5.15 1.31 5.1 4.29 5.6 6.4 5.2 4.91 5.83 5.9 5.55 5.3 0.226 4.48 7.05 6.2 5.15 4.07 5 4.15 6.85 0.985 4.56 2.79 4.31 7.3 7.05 Spermidine 2.18 2.65 1.33 3.21 0.131 4.88 2.1 2.43 2.23 3.34 1.79 9.88 2.53 0.131 0.134 2.03 1.15 0.753 3.13 1.99 2 1.52 1.62 4.18 1.59 1.25 1.35 14.3 2.66 1.14 2.39 1.63 0.311 2.12 1.42 2.34 2.43 1.49 3.03 1.73 20.9 1.32 2.71 2.03 1.74 2.47 2.9 2.26 1.85 14.3 2.34 2.53 1.38 0.379 1.11 2.12 1.26 2.69 1.77 2.59 2.99 1.95 2.59 3.03 7.06 1.13 2.95 2.88 Spermine 0.171 0.161 0.112 0.164 0 4.77 0.186 0.141 0.148 0.215 0.102 10.5 0.147 0 0 0.127 0.109 0.775 0.194 0.09 0.088 0.118 0.114 0.221 0.108 0.121 0.125 14.4 0.109 0.108 0.116 0.099 0.287 0.157 0.091 0.131 0.126 0.122 0.133 0.119 20.4 0.129 0.392 0.107 0.154 0.156 0.154 0.17 0.09 14.6 0.152 0.154 0.115 0.433 0.112 0.176 0.1 0.206 0.116 0.17 0.229 0.164 2.52 0.151 7.25 0.097 0.21 0.123 t4-OH-Pro 77.5 36.7 15.8 75.5 0 18.6 74 18.1 75.5 102 20.1 36.7 18.6 0 0 11.2 14.1 11.8 82.5 14.4 16.2 16.8 12.7 14.7 16 12.9 18.6 54.5 18.9 12.9 13.9 18.1 1.22 74 16.3 17.2 11.8 15.1 22.1 17.6 91.8 15.7 8.6 19.8 60.5 35.9 16.4 68.5 17.7 56.8 84.5 35.8 16.8 2.13 14 23.3 30 72.5 20.8 64.5 80 18.5 8.1 19 35.5 18.5 77 23.3 Taurine 280 306 221 294 0 54.4 275 272 243 299 269 98.9 276 0 0 254 189 46 260 268 277 231 214 369 277 205 268 147 261 252 297 245 2.06 263 218 266 236 220 307 247 197 248 490 280 255 307 247 283 279 149 263 305 231 4.99 236 344 230 316 227 256 248 329 28.4 235 101 290 277 304 total DMA 0.525 0.85 0.425 0.55 0 30.2 0.58 0.213 0.755 1.03 0.455 47.5 0.453 0 0 0.358 0.32 0.842 0.62 0.311 0.387 0.319 0.525 0.61 0.65 0.175 0.294 68.2 0.525 0.343 0.61 0.434 0.972 0.555 0.464 0.405 0.421 0.381 0.72 0.55 103 0.379 1.74 0.159 0.462 0.467 0.172 0.017 0.665 7.82 0.79 0.765 0.442 2.53 0.225 0.88 0.395 0.715 0.59 0.64 0.51 0.745 13.9 0.515 3.56 0.615 0.805 0.89 lysoPC a C14:0 6.11 8.18 12.3 6.44 2.4 2.24 6.25 11.7 9.37 6.26 8.7 2.13 9.17 2.47 2.56 8.17 7.08 4.64 5.88 11.1 9.48 10.2 7.66 8.34 7.29 6.92 8.27 2.08 7.81 8.47 6.66 6.87 2.21 7.3 6.61 6.46 7.67 10.3 6.53 7.67 2.03 9.69 4 7.48 7.22 9.27 7.79 7.29 5.18 4.64 7.54 9.44 9.05 2.09 8.09 8.06 13.1 5.56 8.31 5.1 6.29 7.41 2.04 9.43 4.73 10.6 5.71 8.29 lysoPC a C16:0 233 514 438 309 0.258 0.188 283 548 233 433 411 0.147 540 0.175 0.234 484 350 225 277 362 334 413 379 362 441 400 415 0.071 307 377 306 337 0.264 271 263 352 406 408 454 363 0.084 431 283 334 251 521 370 240 269 198 303 525 463 0.353 398 539 696 274 378 246 287 502 0.142 472 221 424 325 490 lysoPC a C16:1 3.44 13.4 20.6 4 0.04 0.032 3.23 16.8 3.34 5.77 9.73 0.021 16.3 0.035 0.063 7.72 6.68 4.13 3.78 11.3 8.62 10.1 15.7 9.38 7.36 11.9 9.9 0.025 9.05 10.1 10.3 4.45 0.025 3.22 4.69 4.8 6.59 18 10.9 13.7 0.02 21.7 1.83 4.62 3.53 13.6 7.43 3.21 1.96 3.99 4.3 14 14.6 0.031 7.24 16.7 40.9 3.35 9.18 3.41 3.91 15.8 0.028 10 4.11 18.1 4.42 11.2 lysoPC a C17:0 5.44 17.4 15.7 7.05 0.033 0.016 6.23 21.3 5.62 9.56 17.6 0.015 20.8 0.029 0.028 14 11 3.8 5.82 16.6 13.7 18.6 14.4 11.9 14.3 14.6 15.1 0.009 13.8 13 13.1 14 0.024 5.32 10.8 13.1 13.2 14.2 18.4 13.6 0.019 17.6 6.55 13 5.5 17.6 12.4 4.84 9.6 3.49 6.83 18.6 18.3 0.026 11.9 18 13.9 5.33 14.3 5.25 5.92 16.5 0.011 18.6 3.68 23.8 6.92 19.6 lysoPC a C18:0 142 345 264 222 0.259 0.255 170 360 155 264 307 0.235 360 0.216 0.374 332 265 75.9 185 293 242 327 224 246 326 272 273 0.125 229 222 188 257 0.489 153 226 270 295 250 338 271 0.139 244 238 242 145 341 285 122 246 184 181 352 316 0.503 271 358 436 142 260 170 176 336 0.233 340 139 295 190 362 lysoPC a C18:1 34.9 91.5 85.2 37.6 0.046 0.023 36.1 106 31 58.7 84.8 0.026 107 0.056 0.038 68.5 43.8 33.3 34 95.4 60 68.3 80.8 55.5 62.2 74.6 60.9 0.024 66.3 67.8 76.3 47.2 0.041 32.7 53.3 52 62.1 84.2 85.7 88.4 0.023 109 21.7 56.4 36.5 89.9 63.9 31.5 28.6 29.8 42.8 94.4 103 0.041 53.7 93.5 143 36.4 69 29.5 39.9 86.9 0.018 75.1 32.3 122 42.8 93.9 lysoPC a C18:2 65.6 107 113 71.4 0.048 0.026 67.8 113 60.8 119 63.6 0.034 112 0.035 0.053 79.1 57.6 35.1 76.6 69.7 60.7 94.4 70.3 86.7 84.7 78.5 79.9 0.025 51.9 86.8 52.4 37.1 0.046 70.9 27.6 44.6 67 82.3 69.4 63.2 0.025 97.4 36 56.2 85.6 105 58 66 16.3 32.6 87.9 111 101 0.045 75.8 121 190 75.4 84.4 58.8 69.4 111 0.031 69.4 35.4 105 87.3 73.2 lysoPC a C20:3 1.51 3.69 5.16 1.61 0.06 0.051 1.27 4.59 1.61 2.2 2.87 0.038 4.59 0.074 0.064 2.11 1.72 2.9 1.44 3.02 2.18 2.97 3.54 3 1.86 3.01 2.75 0.04 1.98 3.02 2.97 1.16 0.04 1.16 1.69 1.31 2.14 4.62 2.6 3.14 0.041 4.97 0.823 1.78 1.62 3.66 2.33 1.22 0.514 2.6 1.99 4.01 4.41 0.042 2.17 4.54 12.2 1.45 3.27 1.29 1.38 4.14 0.033 3.32 2.8 5.06 1.81 2.79 lysoPC a C20:4 28.8 43.7 39.5 36.1 0.015 0.007 36.2 45.2 27.1 55.9 25.2 0.013 45.9 0.022 0.03 38.5 22.6 11.1 37.7 29.2 18.1 43.1 35.4 29.8 36.7 35.4 35 0.008 15.6 38.3 15.8 10.5 0.014 31.6 4.93 14 30.3 31.1 22.6 18.1 0.008 39.9 30.7 16.6 34.1 44.1 22.5 25.5 2.82 10.8 37.7 46.2 53.6 0.008 34.8 51.7 56.6 32.2 32.2 36.1 37 47.7 0.007 32.4 11.3 41.6 41.4 23.9 lysoPC a C24:0 0.496 0.975 0.851 0.645 0.033 0.03 0.457 1.07 0.542 0.776 0.902 0.029 0.999 0.026 0.028 0.805 0.675 0.272 0.458 0.831 0.664 0.995 0.734 0.743 0.89 0.667 0.831 0.015 0.774 0.604 0.673 0.598 0.02 0.48 0.535 0.622 0.691 0.795 0.999 0.904 0.028 0.786 0.469 0.692 0.406 0.906 0.66 0.429 0.497 0.532 0.599 0.916 0.93 0.031 0.729 0.905 1.06 0.446 0.774 0.558 0.627 0.899 0.024 1.15 0.379 0.984 0.604 1.07 lysoPC a C26:0 0.229 0.402 0.315 0.341 0.018 0.02 0.282 0.487 0.208 0.317 0.362 0.012 0.508 0.045 0.024 0.337 0.35 0.382 0.213 0.262 0.241 0.417 0.3 0.399 0.426 0.296 0.497 0.02 0.236 0.292 0.315 0.228 0.024 0.211 0.167 0.334 0.349 0.416 0.392 0.324 0.012 0.415 0.225 0.323 0.183 0.318 0.298 0.275 0.082 0.604 0.182 0.363 0.449 0.024 0.357 0.525 0.593 0.185 0.292 0.208 0.28 0.417 0.014 0.448 0.477 0.402 0.343 0.33 lysoPC a C26:1 0.218 0.369 0.267 0.294 0.021 0.005 0.236 0.368 0.148 0.254 0.394 0.007 0.4 0.022 0.019 0.321 0.273 0.29 0.212 0.267 0.22 0.329 0.284 0.298 0.331 0.257 0.372 0.003 0.268 0.212 0.254 0.209 0.01 0.184 0.137 0.227 0.333 0.363 0.348 0.273 0.008 0.279 0.164 0.261 0.145 0.292 0.249 0.193 0.098 0.412 0.237 0.31 0.353 0.009 0.337 0.37 0.434 0.166 0.306 0.238 0.224 0.317 0.005 0.425 0.442 0.24 0.236 0.299 lysoPC a C28:0 0.289 0.466 0.421 0.297 0.07 0.056 0.279 0.457 0.231 0.331 0.5 0.048 0.563 0.059 0.069 0.444 0.376 0.367 0.253 0.349 0.336 0.593 0.42 0.494 0.593 0.468 0.552 0.059 0.34 0.322 0.385 0.221 0.049 0.188 0.161 0.282 0.431 0.548 0.438 0.419 0.044 0.465 0.287 0.329 0.165 0.493 0.339 0.23 0.061 0.518 0.278 0.457 0.471 0.055 0.443 0.587 0.826 0.228 0.417 0.295 0.296 0.541 0.046 0.576 0.521 0.397 0.355 0.406 lysoPC a C28:1 0.285 0.4 0.256 0.345 0.01 0.011 0.338 0.417 0.235 0.377 0.422 0.01 0.455 0.007 0.007 0.352 0.307 0.357 0.223 0.275 0.24 0.506 0.354 0.387 0.421 0.404 0.532 0.005 0.226 0.283 0.282 0.166 0.029 0.196 0.114 0.24 0.36 0.386 0.366 0.286 0.012 0.428 0.231 0.274 0.216 0.389 0.313 0.229 0.061 0.579 0.263 0.335 0.528 0.019 0.439 0.512 0.74 0.207 0.357 0.262 0.276 0.351 0.016 0.451 0.543 0.415 0.297 0.308 PC aa C24:0 0.158 0.244 0.191 0.214 0.016 0.021 0.198 0.355 0.16 0.207 0.332 0.019 0.335 0.023 0.02 0.315 0.277 7.98 0.188 0.253 0.182 0.364 0.208 0.251 0.376 0.258 0.34 0.021 0.199 0.178 0.183 0.145 0.021 0.14 0.106 0.217 0.353 0.277 0.21 0.213 0.016 0.295 0.108 0.207 0.128 0.262 0.267 0.148 0.034 43.7 0.12 0.268 0.324 0.027 0.318 0.286 0.298 0.117 0.274 0.179 0.185 0.262 0.021 0.28 23.2 0.197 0.213 0.221 PC aa C26:0 0.5 0.447 0.469 0.492 0.377 0.399 0.523 0.575 0.481 0.512 0.523 0.391 0.621 0.399 0.381 0.537 0.479 0.89 0.441 0.411 0.473 0.507 0.588 0.625 0.617 0.614 0.611 0.415 0.38 0.48 0.401 0.35 0.415 0.422 0.275 0.459 0.679 0.571 0.479 0.428 0.386 0.561 0.52 0.498 0.416 0.472 0.557 0.567 0.228 1.13 0.455 0.459 0.551 0.404 0.649 0.601 0.9 0.386 0.534 0.437 0.456 0.493 0.403 0.567 1.25 0.492 0.52 0.423 PC aa C28:1 0.169 0.223 0.205 0.184 0.013 0.014 0.161 0.262 0.13 0.171 0.249 0.014 0.272 0.015 0.017 0.212 0.17 1.85 0.144 0.161 0.173 0.235 0.205 0.25 0.216 0.207 0.201 0.016 0.167 0.168 0.169 0.119 0.012 0.114 0.111 0.157 0.233 0.244 0.185 0.192 0.018 0.208 0.159 0.209 0.128 0.203 0.171 0.169 0.046 1.87 0.178 0.195 0.238 0.014 0.22 0.254 0.424 0.107 0.224 0.132 0.128 0.232 0.009 0.281 1.98 0.231 0.175 0.189 PC aa C30:0 0.372 0.538 0.459 0.478 0.041 0.045 0.4 0.604 0.372 0.573 0.411 0.044 0.566 0.046 0.046 0.515 0.391 2.51 0.424 0.348 0.419 0.553 0.535 0.475 0.634 0.512 0.516 0.049 0.362 0.383 0.451 0.277 0.048 0.357 0.233 0.395 0.437 0.488 0.395 0.396 0.045 0.448 0.329 0.435 0.361 0.61 0.336 0.384 0.168 2.56 0.603 0.535 0.583 0.052 0.542 0.655 0.958 0.346 0.435 0.321 0.387 0.565 0.047 0.585 2.73 0.588 0.417 0.423 PC aa C30:2 0.342 0.433 0.408 0.391 0 0 0.264 0.398 0.258 0.441 0.359 0.001 0.456 0.001 0.001 0.39 0.433 0.79 0.258 0.242 0.315 0.339 0.334 0.333 0.486 0.361 0.418 0.001 0.28 0.257 0.266 0.347 0.001 0.261 0.353 0.305 0.292 0.427 0.375 0.308 0.001 0.375 0.501 0.365 0.189 0.403 0.34 0.22 0.211 1.1 0.416 0.394 0.463 0.002 0.363 0.535 0.56 0.243 0.399 0.305 0.281 0.433 0.001 0.457 0.915 0.34 0.351 0.349 PC aa C32:0 5.06 6.34 4.69 6.21 0.011 0.009 4.47 5.75 3.08 7.42 4.21 0.011 6.02 0.008 0.01 6.56 4.36 7.75 7.2 3.39 3.9 4.8 5.04 4.07 6.81 6 5.03 0.007 2.82 4.32 4.45 2.26 0.014 4.44 1.93 4.17 4.41 4.07 4.18 3.83 0.009 4.6 5.51 4.03 4.55 5.88 3.48 4.84 1.16 7.52 6.51 6.16 5.5 0.012 5.82 6.95 9.72 4.59 4.08 3.82 3.95 6.64 0.007 4.98 7.29 5.33 5.24 4.37 PC aa C32:1 0.57 1.76 2.13 0.612 0.005 0.001 0.518 1.63 0.463 1.03 1.07 0.003 1.61 0.005 0.004 1.21 0.712 6.28 0.702 0.812 0.857 1.13 1.9 1.02 1.07 1.63 1.1 0.002 0.818 0.852 1.44 0.391 0.004 0.553 0.368 0.807 0.7 1.92 1.02 1.39 0.004 1.7 0.517 0.686 0.584 1.55 0.823 0.672 0.095 6.19 0.869 1.61 1.34 0.003 1.17 2.37 10.4 0.48 0.743 0.558 0.561 2.24 0.004 1.18 6.16 1.65 0.669 1.07 PC aa C32:2 0.408 0.982 1.36 0.449 0.001 0.004 0.307 0.987 0.354 0.671 0.655 0.004 1.12 0.002 0.002 0.802 0.473 2.19 0.553 0.625 0.703 0.922 1.14 0.894 0.867 0.981 0.738 0.005 0.495 0.684 0.747 0.255 0.007 0.397 0.181 0.632 0.472 1.07 0.698 0.773 0.002 1.04 0.591 0.518 0.594 0.939 0.476 0.53 0.082 2.19 0.646 0.913 0.782 0.007 0.733 1.18 2.51 0.298 0.555 0.333 0.388 1.14 0.005 0.828 2.17 1.46 0.484 0.624 PC aa C32:3 0.085 0.172 0.155 0.117 0.001 0.002 0.1 0.177 0.067 0.15 0.169 0.002 0.207 0.001 0.001 0.194 0.131 0.478 0.097 0.132 0.117 0.159 0.15 0.136 0.217 0.191 0.168 0.002 0.102 0.111 0.129 0.066 0.001 0.083 0.069 0.118 0.132 0.169 0.165 0.118 0.002 0.161 0.12 0.112 0.072 0.165 0.113 0.07 0.039 0.46 0.097 0.157 0.179 0.001 0.165 0.211 0.223 0.081 0.124 0.078 0.131 0.187 0.001 0.208 0.473 0.18 0.112 0.139 PC aa C34:1 16.8 34.3 32.8 20.2 0.015 0.015 15.6 33.3 12.8 29.2 24.5 0.035 34.6 0.02 0.013 36.6 20 118 18.6 19.7 20.1 23.9 35.7 23.2 32 38.4 21.3 0.012 18.7 18.4 28.7 9.11 0.023 17 10.4 22.7 21.9 30.5 24.1 26.7 0.016 31.1 30.6 20 17.7 33.5 21.6 19.3 2.67 115 26.8 34 30.3 0.028 29.3 44.2 112 16.7 18.9 15 18.1 40.9 0.019 28.9 116 28.5 20.2 25.4 PC aa C34:2 91.3 151 129 104 0.042 0.041 85.6 139 83.4 177 92.6 0.05 146 0.043 0.069 167 88.9 281 122 73.5 92.9 119 125 119 155 157 104 0.026 65.8 100 98.4 43.3 0.051 117 36.8 106 97 100 96.8 89.2 0.028 116 160 97.8 127 146 88.4 136 10.5 275 145 147 120 0.053 126 172 276 102 94 84.5 91 166 0.041 114 283 140 123 99.3 PC aa C34:3 2.5 5.96 7.53 2.79 0.007 0.007 2.08 6.39 2.19 4.4 3.89 0.007 6.91 0.004 0.002 4.76 2.78 10.3 3.01 3.93 4.03 4.16 7 4.87 4.47 6.36 3.92 0.007 3.34 4.03 5.46 1.03 0.009 2.63 0.996 3.13 2.99 6.16 4.09 5.6 0.006 8 1.88 2.88 2.91 5.81 3.22 3.01 0.143 9.98 3.46 5.93 5.46 0.01 3.76 7.03 16.5 2.29 3.76 2.2 2.63 6.66 0.009 4.08 9.96 8.33 3.13 4.18 PC aa C34:4 0.187 0.494 0.495 0.234 0.002 0.004 0.16 0.537 0.182 0.37 0.344 0.002 0.538 0.003 0.001 0.462 0.246 1.11 0.278 0.292 0.313 0.447 0.645 0.38 0.441 0.555 0.433 0.003 0.239 0.35 0.321 0.127 0.004 0.185 0.091 0.258 0.248 0.484 0.321 0.406 0.004 0.57 0.177 0.211 0.272 0.5 0.231 0.255 0.044 1.09 0.346 0.476 0.495 0.005 0.425 0.597 1.12 0.148 0.292 0.2 0.207 0.568 0.003 0.43 1.15 0.713 0.258 0.338 PC aa C36:0 1.38 2.63 2.17 2.03 0.046 0.052 1.31 2.79 1.17 2.55 2.12 0.045 2.68 0.048 0.048 2.43 1.61 1.88 1.56 1.61 1.61 2.46 1.56 2.02 2.85 1.93 1.92 0.043 1.5 1.58 1.8 0.973 0.048 1.37 0.705 1.55 1.81 2.13 1.94 1.65 0.045 2.12 1.69 1.7 1.31 2.51 1.64 1.31 0.245 2.13 1.52 2.62 2.36 0.052 1.69 2.66 3.23 1.28 1.9 1.39 1.6 2.57 0.047 2.36 2.13 2.41 1.7 1.97 PC aa C36:1 6.34 13.3 12.1 7.88 0.007 0.007 5.71 13.9 4.78 11.3 10.3 0.01 14.2 0.007 0.005 12.4 8.7 27.6 6.97 9.67 8.08 10.2 12.8 9.69 15.1 14.9 9.47 0.005 8.74 8.7 11.9 5.07 0.008 6.06 5.23 9.65 10.1 11.5 10.1 11.3 0.006 12.4 11.6 8.24 6.08 12.5 8.1 5.52 2.28 25.7 8.88 13.5 13 0.007 11.6 16.8 32.5 5.95 7.89 5.86 6.96 15.1 0.008 12.4 26.9 13.9 7.31 10.9 PC aa C36:2 60.4 111 99.9 74.7 0.023 0.029 55.5 107 62.2 118 74.6 0.032 112 0.028 0.039 111 65.1 184 89.6 66.6 71.6 93 89.5 90.4 103 93.8 75.7 0.022 53.8 71.7 76.4 36.4 0.033 69.6 31.2 75.6 67.9 76.4 75.9 77.8 0.017 84.4 122 72.1 80.3 108 72.4 76.6 9.62 178 103 110 86.8 0.03 79.6 126 232 61.7 70.5 58.3 59 119 0.028 82.8 184 135 78.6 80.4 PC aa C36:3 15.5 33.6 32.8 14.4 0.003 0.01 12.7 36.2 14.9 28.7 23.6 0.029 39 0.009 0.013 28.9 14.2 86.5 18.2 24.7 20.4 24.3 34.4 24.1 23.6 33.4 21.3 0.009 17.2 24.2 35.3 7.44 0.016 16.5 8.77 18.8 17.4 27.6 23.8 28.8 0.007 38.5 14.3 20.4 22.3 32.6 19.4 22.1 1.34 81.1 26.4 32.9 30.3 0.018 20.9 37.4 81.3 16 21.7 12.9 14.6 35.5 0.008 24.7 85.2 59.8 20 25.2 PC aa C36:4 32.7 57.6 37.9 40.6 0.023 0.022 40.7 51.5 37.4 76.3 37.8 0.05 53 0.026 0.035 72 32.7 133 55.3 26.3 27.6 49.2 54.4 34.3 50.4 64.7 44 0.015 20.1 33.9 33.4 14.8 0.024 45.4 10.8 37.6 36.2 32.8 32.9 32.5 0.015 43.8 40.2 31.9 52 55.3 32.7 55 3.73 128 66.4 55.6 51.1 0.025 62 66.9 110 37.5 30.6 43.1 36.8 63.6 0.02 42.9 131 49.5 51.6 35.2 PC aa C36:5 2.07 3.83 3.25 2.45 0.002 0.002 2.12 3.66 1.91 4.03 2.75 0.003 3.93 0.003 0.001 3.56 1.86 15.6 3 2.16 2.16 3 3.94 2.63 3.03 3.9 3.07 0.003 1.64 2.5 2.63 0.965 0.002 2.12 0.668 2.18 2.24 3.28 2.45 2.96 0.005 3.93 1.12 1.91 2.5 3.77 2.14 2.56 0.168 15 2.98 3.66 3.52 0.003 3.11 4.5 10.6 1.88 2.28 2.31 2.36 4.34 0.002 2.68 14.8 4.14 2.73 2.56 PC aa C36:6 0.213 0.423 0.349 0.251 0.002 0.002 0.218 0.399 0.184 0.337 0.312 0.003 0.476 0 0 0.353 0.218 0.816 0.236 0.267 0.264 0.361 0.399 0.3 0.345 0.359 0.359 0.003 0.201 0.264 0.287 0.112 0.002 0.21 0.081 0.241 0.277 0.406 0.296 0.301 0.004 0.424 0.236 0.211 0.183 0.383 0.214 0.182 0.059 0.815 0.222 0.389 0.385 0.003 0.289 0.452 0.926 0.185 0.278 0.188 0.247 0.453 0.002 0.37 0.825 0.514 0.237 0.275 PC aa C38:0 0.642 1.38 1.13 0.844 0.015 0.009 0.541 1.6 0.525 1.13 1.13 0.007 1.72 0.006 0.015 1.34 0.856 1.87 0.648 0.903 0.927 1.27 0.763 1.19 1.54 0.967 1.13 0.011 0.81 0.932 1.03 0.557 0.01 0.58 0.418 0.905 0.969 1.16 1.08 1.02 0.007 1.17 1.11 0.894 0.504 1.3 0.75 0.566 0.203 1.98 0.669 1.41 1.21 0.01 0.884 1.51 1.52 0.577 0.979 0.57 0.699 1.4 0.011 1.52 1.95 1.8 0.77 1.1 PC aa C38:1 0.585 1.38 1.41 0.671 0.003 0.001 0.818 1.73 0.477 0.747 1.36 0.004 1.74 0.007 0.003 1.2 0.977 0.544 0.498 0.977 0.836 1.07 0.709 1.25 1.79 0.823 0.855 0.002 1.13 0.918 1.19 0.514 0.003 0.449 0.075 0.685 0.888 1.49 0.989 1.28 0.003 1.71 0.335 0.774 0.411 1.35 0.929 0.466 0 0.453 0.42 1.12 1.11 0.003 0.761 1.38 1.45 0.58 1.09 0.59 0.757 1.11 0.003 1.29 0.515 1.6 0.504 1.09 PC aa C38:3 5.69 13.5 14 6.78 0.006 0.006 4.38 14 5.93 10.3 9.57 0.022 14.4 0.008 0.006 12 8.43 33.3 6.51 8.54 7.83 10.7 12.4 9.94 9.99 14 9.9 0.005 6.77 8.14 12 4.34 0.005 5.09 5.72 7.43 9.15 12.6 9.56 12.6 0.008 13.5 9.45 8.58 6.5 13 8 5.23 2.42 30.9 10.2 13.4 12.7 0.008 9.86 15.6 35 5.51 9.29 5.77 5.85 14.9 0.005 13 32 13.2 6.63 10.1 PC aa C38:4 34 64.9 36.4 50.1 0.015 0.014 43 57.3 44.2 80.6 47.7 0.032 58.5 0.02 0.022 85.8 43.4 84.5 65.3 36.3 31 65.7 56.9 36.1 67.4 75.8 52 0.011 23.7 35.1 34.9 20.2 0.014 44.6 15.6 48.6 48.2 34.7 39.3 38.1 0.013 41.3 59.8 35.2 52.7 63.9 43.2 47 5.96 81.8 69.4 64 61.1 0.025 69.8 78.5 102 35.4 34.9 53.4 38.6 73.2 0.016 54 84.2 54.8 54.3 42.2 PC aa C38:5 6.46 18.7 14 7.79 0.004 0.007 7.13 18.6 7.32 13.8 14.8 0.01 19.1 0.004 0.008 18.3 9.22 37.7 10.1 13.3 9.82 17.4 22.5 11.3 17.5 24.3 14.8 0.004 8.81 12.9 16.4 5.05 0.006 7.37 5.97 13.7 12.7 13.1 13.3 15.3 0.006 17.7 10.2 10.7 9.52 17.9 11.1 8.87 1.36 36.4 12.7 18.2 21 0.011 17.3 23.7 41 6.71 10.6 8.21 7.78 22.2 0.006 16.4 37 24.1 9.42 14 PC aa C38:6 7.98 25.3 20.6 11.4 0.008 0.009 11.2 24.9 10.1 21.3 15.3 0.014 25.6 0.009 0.009 31.1 14.5 51.3 16.2 13.7 12.2 21.8 24 16.7 25.9 30.3 17.2 0.007 8.76 15.9 16.1 5.11 0.008 12.8 3.6 18.9 15.5 16.3 14.6 16.4 0.007 19.7 54.3 13 13 24.1 13 14 0.702 47.4 22.3 24.8 24.2 0.014 24.1 33.3 38.9 10.7 13.4 11.7 11.1 31.7 0.007 25.4 49.4 26.6 14.4 15.2 PC aa C40:1 0.235 0.429 0.358 0.279 0.109 0.114 0.206 0.454 0.203 0.341 0.399 0.134 0.48 0.121 0.123 0.413 0.297 0.322 0.223 0.319 0.265 0.423 0.333 0.342 0.403 0.33 0.327 0.147 0.307 0.261 0.409 0.191 0.124 0.217 0.154 0.276 0.4 0.454 0.386 0.388 0.163 0.511 0.169 0.289 0.194 0.427 0.268 0.222 0.097 0.359 0.207 0.363 0.423 0.111 0.288 0.437 0.573 0.19 0.35 0.199 0.243 0.375 0.128 0.465 0.392 0.488 0.265 0.334 PC aa C40:2 0.877 1.42 0.979 1.39 0.006 0.008 0.878 1.58 0.749 1.5 1.41 0.005 1.65 0.007 0.007 1.75 0.932 0.508 1.01 1.14 0.956 1.46 0.884 1.01 1.46 0.902 1.24 0.007 0.86 0.816 1.09 0.634 0.008 0.751 0.351 1.07 1.2 1.21 1.12 1.17 0.005 1.27 0.257 0.948 0.638 1.4 1.09 0.614 0.129 0.458 0.755 1.37 1.3 0.006 0.938 1.39 1.82 0.615 1.31 0.811 1.15 1.22 0.005 1.45 0.543 1.39 1.01 1.2 PC aa C40:3 0.639 1.27 0.833 0.921 0 0.001 0.562 1.4 0.514 0.961 1.24 0.004 1.44 0.002 0.002 1.19 0.776 0.612 0.706 0.998 0.787 1.25 0.922 0.909 1.28 0.835 1.05 0 0.854 0.801 0.996 0.509 0.005 0.506 0.376 0.859 1.02 1.14 0.974 1.07 0.003 1.14 0.266 0.829 0.457 1.21 0.856 0.468 0.147 0.582 0.62 1.2 1.26 0.001 0.828 1.23 1.57 0.474 1.1 0.566 0.795 1.12 0.001 1.35 0.584 1.41 0.642 1.05 PC aa C40:4 1.07 2.47 1.88 1.48 0.003 0.016 1.07 2.65 1.05 2.11 1.89 0.015 2.71 0.005 0.004 2.47 1.44 3.23 1.57 1.82 1.47 2.17 2.13 1.69 2.69 2.36 1.89 0.012 1.27 1.6 1.93 0.778 0.019 1.09 0.796 1.91 1.81 1.71 1.78 1.79 0.011 1.93 2.41 1.53 1.16 2.34 1.44 1.06 0.292 3.22 1.74 2.48 2.31 0.019 2.01 2.77 3.9 0.992 1.65 1.36 1.32 2.69 0.019 2.73 3.24 2.95 1.39 1.87 PC aa C40:5 1.39 6.08 4.74 2.18 0 0 1.76 5.79 1.92 3.71 4.27 0 6.04 0 0 5.03 3.72 8.29 3.02 3.96 3.2 6.22 6.59 4.38 8.25 8.76 5.2 0 2.87 4.07 4.83 1.75 0 2.11 2.44 4.85 4.91 3.92 4.19 4.64 0 4.36 6.43 3.57 2.32 5.85 2.95 1.95 0.649 7.6 4.29 6.2 5.89 0 6.58 8.35 13 1.61 2.99 2.46 2.07 7.8 0 6.31 7.96 7.09 2.58 4.39 PC aa C40:6 4.61 13.9 11.9 7.82 0.072 0.071 6.63 12.3 6.28 12.8 7.84 0.083 12.6 0.069 0.072 14.4 8.19 19.5 10.9 7.72 6.48 11.8 11.6 8.79 15.8 15 8.85 0.079 4.53 7.08 8.34 2.76 0.069 7.17 2.5 10.5 8.59 7.8 7.82 8.47 0.073 8.66 49 6.48 7.06 13.6 7.02 7.25 0.471 18.8 13.5 13.7 11.7 0.075 11.6 19.9 23.7 5.64 6.3 7.96 6.47 18.3 0.074 14 19.2 14 8.58 8.17 PC aa C42:0 0.203 0.339 0.245 0.308 0.01 0.021 0.229 0.38 0.18 0.334 0.335 0.025 0.408 0.016 0.016 0.431 0.276 0.373 0.225 0.281 0.205 0.372 0.239 0.251 0.408 0.233 0.372 0.025 0.254 0.222 0.25 0.157 0.021 0.189 0.082 0.233 0.342 0.334 0.264 0.263 0.021 0.294 0.082 0.229 0.147 0.33 0.26 0.136 0.034 0.366 0.152 0.331 0.405 0.028 0.26 0.368 0.398 0.166 0.272 0.206 0.277 0.345 0.029 0.39 0.398 0.334 0.253 0.282 PC aa C42:1 0.137 0.308 0.197 0.222 0.007 0.015 0.141 0.327 0.11 0.212 0.289 0.043 0.316 0.009 0.003 0.285 0.195 0.207 0.138 0.232 0.17 0.293 0.186 0.226 0.313 0.198 0.303 0.056 0.208 0.185 0.246 0.118 0.005 0.111 0.074 0.18 0.22 0.293 0.235 0.235 0.068 0.28 0.085 0.18 0.102 0.262 0.208 0.103 0.026 0.216 0.14 0.284 0.323 0.007 0.22 0.289 0.341 0.102 0.251 0.12 0.204 0.286 0.013 0.323 0.209 0.317 0.155 0.253 PC aa C42:2 0.236 0.514 0.482 0.279 0.029 0.029 0.221 0.561 0.197 0.405 0.481 0.018 0.587 0.025 0.026 0.501 0.319 0.187 0.262 0.373 0.309 0.465 0.407 0.443 0.522 0.353 0.409 0.024 0.336 0.351 0.416 0.211 0.024 0.216 0.141 0.343 0.364 0.452 0.408 0.479 0.021 0.49 0.117 0.343 0.211 0.498 0.297 0.189 0.05 0.228 0.282 0.497 0.474 0.023 0.356 0.511 0.904 0.191 0.402 0.217 0.287 0.494 0.024 0.534 0.206 0.682 0.266 0.392 PC aa C42:4 0.209 0.463 0.361 0.32 0.006 0.006 0.239 0.496 0.197 0.441 0.4 0.007 0.521 0.005 0.001 0.447 0.288 0.264 0.339 0.369 0.328 0.371 0.351 0.331 0.498 0.369 0.327 0.005 0.259 0.278 0.355 0.152 0.005 0.212 0.128 0.382 0.315 0.369 0.327 0.371 0.007 0.374 0.251 0.307 0.206 0.439 0.255 0.207 0.044 0.233 0.298 0.401 0.419 0.005 0.356 0.483 0.561 0.199 0.332 0.246 0.295 0.439 0.004 0.527 0.22 0.572 0.297 0.345 PC aa C42:5 0.146 0.355 0.271 0.178 0.006 0.016 0.144 0.36 0.13 0.275 0.259 0.013 0.396 0.003 0.002 0.319 0.19 0.266 0.199 0.279 0.201 0.317 0.286 0.23 0.359 0.323 0.25 0.017 0.174 0.238 0.325 0.108 0.028 0.139 0.084 0.258 0.251 0.286 0.297 0.303 0.009 0.3 0.189 0.24 0.148 0.347 0.19 0.125 0.03 0.26 0.22 0.37 0.373 0.018 0.254 0.346 0.468 0.134 0.234 0.153 0.187 0.355 0.016 0.372 0.287 0.462 0.159 0.292 PC aa C42:6 0.212 0.502 0.468 0.287 0.08 0.086 0.252 0.524 0.194 0.391 0.431 0.084 0.521 0.093 0.068 0.424 0.31 0.356 0.274 0.375 0.313 0.443 0.497 0.343 0.496 0.505 0.459 0.071 0.295 0.343 0.441 0.195 0.077 0.208 0.21 0.37 0.349 0.421 0.402 0.397 0.089 0.495 0.36 0.324 0.207 0.462 0.292 0.211 0.085 0.407 0.314 0.438 0.513 0.097 0.402 0.564 0.774 0.191 0.342 0.239 0.249 0.541 0.09 0.568 0.376 0.756 0.314 0.379 PC ae C30:0 0.104 0.146 0.13 0.122 0.04 0.046 0.109 0.143 0.081 0.133 0.143 0.044 0.17 0.044 0.035 0.139 0.114 0.194 0.081 0.105 0.102 0.17 0.116 0.118 0.194 0.129 0.133 0.036 0.116 0.094 0.104 0.108 0.044 0.094 0.069 0.129 0.119 0.152 0.139 0.118 0.048 0.108 0.082 0.133 0.09 0.164 0.109 0.077 0.054 0.222 0.103 0.131 0.124 0.04 0.134 0.147 0.22 0.072 0.114 0.096 0.096 0.131 0.042 0.164 0.193 0.169 0.11 0.125 PC ae C30:1 0.095 0.148 0.106 0.124 0 0.006 0.118 0.141 0.079 0.125 0.113 0.004 0.125 0.003 0 0.158 0.094 0.117 0.068 0.092 0.109 0.156 0.123 0.164 0.143 0.1 0.146 0.002 0.056 0.101 0.131 0.064 0.004 0.071 0.032 0.106 0.133 0.129 0.074 0.111 0.003 0.123 0.089 0.098 0.069 0.124 0.128 0.083 0.021 0.234 0.085 0.123 0.155 0.003 0.131 0.138 0.195 0.075 0.099 0.093 0.095 0.123 0.003 0.155 0.193 0.127 0.091 0.069 PC ae C30:2 0.088 0.164 0.155 0.118 0.004 0.008 0.101 0.185 0.092 0.145 0.168 0.006 0.185 0.009 0.005 0.174 0.115 0.151 0.102 0.12 0.11 0.186 0.124 0.138 0.222 0.137 0.173 0.01 0.127 0.11 0.117 0.084 0.004 0.088 0.069 0.108 0.161 0.164 0.138 0.123 0.01 0.169 0.067 0.118 0.072 0.167 0.143 0.082 0.031 0.216 0.074 0.136 0.211 0.008 0.138 0.183 0.227 0.078 0.14 0.09 0.108 0.154 0.007 0.196 0.214 0.156 0.114 0.123 PC ae C32:1 0.31 0.562 0.469 0.386 0.002 0.002 0.284 0.55 0.246 0.502 0.45 0.003 0.553 0.002 0.003 0.556 0.413 1.39 0.312 0.319 0.344 0.496 0.475 0.455 0.509 0.394 0.465 0.002 0.335 0.349 0.381 0.308 0.004 0.277 0.267 0.396 0.411 0.508 0.457 0.452 0.001 0.41 0.293 0.436 0.279 0.506 0.338 0.275 0.186 1.48 0.438 0.527 0.518 0.002 0.528 0.536 0.729 0.266 0.367 0.288 0.311 0.562 0.002 0.52 1.37 0.546 0.337 0.416 PC ae C32:2 0.106 0.184 0.165 0.129 0.006 0.001 0.102 0.217 0.078 0.165 0.173 0.002 0.224 0.006 0.005 0.176 0.146 0.444 0.104 0.147 0.137 0.184 0.163 0.165 0.227 0.148 0.203 0.001 0.137 0.136 0.157 0.106 0.002 0.082 0.102 0.146 0.173 0.207 0.174 0.16 0.002 0.162 0.124 0.148 0.085 0.203 0.147 0.082 0.066 0.472 0.117 0.183 0.205 0.002 0.161 0.249 0.258 0.096 0.154 0.1 0.109 0.185 0.002 0.225 0.481 0.21 0.118 0.174 PC ae C34:0 0.399 0.689 0.624 0.441 0.004 0.012 0.371 0.726 0.235 0.563 0.56 0.011 0.808 0.005 0.005 0.688 0.424 0.753 0.521 0.5 0.445 0.638 0.635 0.44 0.761 0.699 0.566 0.01 0.421 0.567 0.686 0.371 0.013 0.329 0.277 0.495 0.484 0.525 0.536 0.487 0.009 0.696 0.389 0.453 0.351 0.652 0.39 0.359 0.166 0.746 0.511 0.664 0.66 0.012 0.531 0.718 0.762 0.354 0.456 0.291 0.341 0.731 0.01 0.616 0.799 0.963 0.395 0.584 PC ae C34:1 1.65 2.56 2.37 1.85 0.006 0.037 1.6 2.51 1.12 2.55 1.88 0.03 2.64 0.005 0.004 2.28 1.44 4.49 1.83 1.62 1.63 1.96 2.54 1.72 2.55 2.2 1.74 0.028 1.63 1.62 2.05 1.28 0.037 1.46 0.971 1.56 1.6 1.94 1.92 1.84 0.022 2.06 1.62 1.65 1.43 2.4 1.29 1.47 0.704 4.22 2.12 2.37 2.26 0.032 1.85 2.6 3.49 1.45 1.72 1.32 1.61 2.52 0.029 2.66 4.32 2.74 1.81 2.07 PC ae C34:2 1.38 2.88 2.89 1.47 0 0.002 1.18 3.08 1.08 2.43 2.06 0.002 3.35 0.002 0.003 2.49 1.37 6.15 1.75 1.96 2.39 2.81 3.24 2.49 2.84 2.69 2.18 0.002 1.77 2.33 2.47 1.17 0.001 1.39 0.825 2.05 1.54 2.11 2.27 2 0.001 2.78 1.66 1.99 1.78 2.73 1.62 1.71 0.522 5.84 2.22 2.92 2.53 0.002 1.99 3.11 3.24 1.28 1.93 1.04 1.35 2.98 0.001 2.71 5.93 4.69 1.7 2.23 PC ae C34:3 0.236 0.453 0.427 0.257 0 0.003 0.199 0.488 0.17 0.358 0.357 0.004 0.528 0.001 0.001 0.438 0.265 5.16 0.237 0.29 0.345 0.405 0.429 0.406 0.42 0.363 0.32 0.004 0.274 0.337 0.368 0.229 0.004 0.219 0.198 0.275 0.288 0.378 0.364 0.351 0.002 0.372 0.264 0.316 0.23 0.45 0.26 0.217 0.137 5.01 0.331 0.445 0.383 0.003 0.403 0.5 0.594 0.193 0.325 0.185 0.227 0.463 0.002 0.459 4.91 0.599 0.253 0.369 PC ae C36:0 0.179 0.417 0.421 0.257 0.022 0.026 0.23 0.47 0.166 0.345 0.367 0.025 0.47 0.029 0.022 0.4 0.278 0.429 0.21 0.274 0.253 0.365 0.375 0.33 0.391 0.492 0.283 0.026 0.277 0.316 0.398 0.225 0.027 0.193 0.185 0.271 0.293 0.344 0.316 0.321 0.028 0.341 0.267 0.288 0.167 0.434 0.267 0.204 0.088 0.517 0.3 0.382 0.411 0.027 0.332 0.472 0.615 0.205 0.289 0.155 0.186 0.408 0.028 0.466 0.61 0.497 0.245 0.35 PC ae C36:1 3.09 4.52 4.33 3.19 0.018 0.009 2.58 4.97 2.15 4.7 3.5 0.005 5.34 0.014 0.023 4.51 2.5 7.31 3.25 2.96 2.95 3.5 4.31 4.09 4.84 3.84 3.13 0.01 2.7 3.38 4.15 1.14 0.015 2.61 1.01 3.02 3.21 4.24 3.33 3.39 0.01 4.69 1.45 3.04 2.61 4.42 2.74 2.91 0.316 7.51 3.01 4.56 4.02 0.009 3.15 4.83 7.57 2.82 3.13 2.42 3.26 4.54 0.007 3.74 7.82 5.63 3.35 3.46 PC ae C36:2 2.86 6.41 6.21 3.17 0.01 0.012 2.5 7.2 2.37 5.14 4.99 0.013 7.49 0.016 0.012 5.69 3.32 8.04 3.37 4.18 4.59 5.85 5.6 5.43 6.27 5.36 4.65 0.012 4.04 4.33 5.51 2.23 0.012 2.85 1.78 4.02 3.72 5.24 4.88 4.45 0.012 6.51 3.55 4.4 3.39 6.1 3.69 3.26 0.568 7.81 4.05 6.18 5.54 0.015 4.08 6.86 8.12 2.89 4.61 2.23 2.84 6.45 0.014 5.45 7.98 10 3.46 4.88 PC ae C36:3 0.501 1.15 1.24 0.553 0.002 0.001 0.489 1.31 0.398 0.958 0.82 0.002 1.42 0.002 0 0.975 0.56 4.51 0.576 0.832 0.861 0.945 1.21 0.86 0.968 1.04 0.777 0.001 0.697 0.838 1.2 0.497 0.002 0.513 0.373 0.685 0.631 0.918 0.867 0.969 0.002 1.23 0.632 0.705 0.65 1.17 0.597 0.547 0.23 4.46 0.836 1.21 1.11 0.001 0.757 1.25 1.56 0.491 0.799 0.441 0.467 1.12 0 0.982 4.35 1.95 0.641 0.891 PC ae C36:4 1.81 3.11 2.41 2.37 0.009 0.009 1.94 2.85 1.63 3.69 1.99 0.008 2.92 0.01 0.01 3.35 1.94 11.8 2.48 1.62 1.87 3.1 2.63 1.81 3.08 2.75 2.58 0.006 1.61 1.86 1.59 1.53 0.006 1.91 1.09 1.95 1.8 1.84 2.07 1.86 0.005 1.91 2.36 1.98 2.33 2.92 1.58 2.2 1.17 11 3.4 3.01 2.88 0.009 2.9 3.27 3.15 1.89 1.92 2.19 2.06 3.23 0.006 3.55 11.4 2.75 2.59 2.27 PC ae C36:5 0.632 1.02 0.838 0.814 0.003 0.002 0.558 0.972 0.491 1.15 0.831 0.006 1.07 0.004 0.006 1.31 0.642 8.48 0.746 0.607 0.679 0.879 0.84 0.736 1.09 0.84 0.843 0.004 0.514 0.685 0.546 0.472 0.003 0.649 0.486 0.731 0.732 0.702 0.785 0.726 0.004 0.651 1.01 0.725 0.755 1.05 0.589 0.678 0.445 7.88 1.04 1.01 0.977 0.003 1.03 1.17 1.21 0.585 0.693 0.634 0.598 1.13 0.002 0.948 8.09 0.928 0.754 0.802 PC ae C38:0 0.601 1.46 1.27 0.769 0.04 0.038 0.638 1.55 0.505 1.11 1.06 0.045 1.6 0.035 0.042 1.34 0.695 1.78 0.859 1.1 0.921 1.19 1.41 1.09 1.34 1.33 1.09 0.045 0.735 0.972 1.16 0.365 0.043 0.581 0.253 1.07 0.846 1.25 1.07 1.34 0.045 1.49 0.797 0.841 0.646 1.38 0.825 0.632 0.12 1.87 0.889 1.37 1.49 0.046 1.07 1.67 2.99 0.551 0.98 0.631 0.778 1.51 0.045 1.28 1.73 1.99 0.772 1.1 PC ae C38:1 1.38 2 2.07 1.56 0.002 0.005 1.26 2.27 1.17 2.34 1.84 0.003 2.66 0.004 0.001 1.8 1.35 2.12 1.67 1.58 1.61 1.53 1.96 2.02 2.16 1.56 1.45 0.003 1.44 1.48 2.18 0.559 0.003 1.11 0.52 1.46 1.43 2.23 1.84 1.8 0.004 2.14 0.474 1.48 1.2 2.2 1.38 1.22 0.041 2.13 1.44 2.44 1.93 0.004 1.39 2.4 3.8 1.3 1.52 1.08 1.44 2.07 0.002 1.8 2.48 3.02 1.55 1.6 PC ae C38:2 1.88 4.01 3.7 2.05 0.003 0.005 1.65 4.57 1.46 3.2 3.32 0.004 4.56 0.002 0.005 3.72 2.43 2.98 2.22 2.83 2.8 3.38 3.41 3.48 3.68 3.07 2.83 0.005 2.44 2.83 3.94 1.46 0.006 1.76 1.28 2.7 2.64 3.68 3.24 3.3 0.005 4.17 1.45 3.02 1.89 4.01 2.87 1.81 0.486 2.95 2.29 3.85 3.64 0.004 2.79 4.27 5.83 1.72 2.93 1.57 1.93 3.92 0.007 3.51 3.13 6.06 2.14 3.29 PC ae C38:3 2.8 4.11 3.11 3.32 0.002 0.001 2.74 4.21 2.12 4.45 3.69 0.001 4.53 0.002 0.003 4.25 2.14 5.96 3.62 2.84 2.72 3.12 3.66 2.81 3.48 3.08 2.95 0.002 2.27 2.72 3.42 1.31 0.003 2.25 0.98 2.76 2.66 3.44 3.14 3.15 0.001 3.82 0.768 2.76 2.41 3.84 2.55 2.76 0.292 5.8 2.87 3.99 3.65 0.003 2.86 3.86 7.01 2.4 2.8 2.82 3.3 3.65 0.001 3.33 6.05 4.7 3.06 3.16 PC ae C38:4 2.13 4.12 2.94 2.71 0.003 0.012 2.38 4.12 2.11 4.11 3.43 0.013 4.26 0.01 0.005 4.55 2.34 8.34 3.01 2.42 2.29 4.15 3.87 2.42 3.88 4.12 3.57 0.011 2.1 2.44 2.79 1.58 0.009 2.22 1.14 2.76 2.7 2.77 2.74 2.61 0.01 3.36 2.72 2.66 2.57 3.9 2.32 2.24 0.781 7.92 3.26 3.92 4.36 0.013 3.6 4.53 4.45 2.04 2.6 2.4 2.39 4.31 0.011 4.08 7.93 4.6 2.78 3.05 PC ae C38:5 1.7 2.8 2.09 2.16 0.003 0.007 1.68 2.64 1.44 3.25 1.99 0.013 2.63 0.004 0.004 3.11 1.61 11.2 2.19 1.59 1.6 2.43 2.25 1.76 2.87 2.49 2.04 0.011 1.48 1.79 1.53 1.25 0.01 1.77 1.1 1.84 1.73 1.62 1.98 1.67 0.009 1.73 2.37 1.72 2.14 2.66 1.36 1.95 1.12 11.2 2.9 2.79 2.63 0.014 2.53 2.97 2.98 1.67 1.68 1.87 1.78 2.85 0.015 3.07 11.1 2.78 2.21 2.08 PC ae C38:6 0.547 1.18 0.982 0.735 0.001 0.003 0.599 1.17 0.496 1.05 0.834 0.007 1.27 0.001 0 1.29 0.688 4.99 0.725 0.735 0.737 1.04 0.974 0.854 1.25 1.11 0.873 0.008 0.572 0.856 0.703 0.538 0.003 0.595 0.458 0.804 0.73 0.732 0.861 0.788 0.005 0.834 1.58 0.754 0.654 1.12 0.537 0.706 0.393 4.87 1.06 1.23 1.1 0.002 1.07 1.37 1.33 0.536 0.658 0.613 0.539 1.31 0 1.39 5.1 1.32 0.745 0.865 PC ae C40:1 1.21 2.61 2.12 1.52 0.005 0.011 1.35 2.74 1.14 2.5 1.95 0.013 2.82 0.006 0.002 3.04 1.49 1.02 1.71 1.84 1.36 2.41 2.59 1.66 2.57 3.09 2.14 0.013 1.15 2.17 1.96 0.709 0.004 1.41 0.457 1.71 1.79 1.8 1.67 1.78 0.026 2.46 1.74 1.29 1.61 2.62 1.43 1.35 0.151 0.946 2.03 2.63 2.85 0.006 2.32 3.24 4.1 1.4 1.74 1.56 1.52 2.98 0.013 2.03 1.02 3.49 1.73 1.75 PC ae C40:2 0.698 1.35 1.16 0.767 0.001 0.003 0.637 1.47 0.477 1.15 1.16 0.004 1.52 0.003 0.001 1.23 0.91 1.45 0.637 1.02 0.874 1.17 1.01 1.03 1.16 1.09 1.05 0.002 0.823 0.9 1.23 0.654 0.003 0.543 0.455 0.801 0.935 1.23 1.09 1.16 0.003 1.27 0.419 0.991 0.567 1.27 0.868 0.592 0.344 1.45 0.821 1.29 1.38 0.005 0.947 1.42 2.21 0.639 1.06 0.606 0.777 1.36 0.002 1.29 1.49 1.41 0.754 1.12 PC ae C40:3 2.68 3.72 2.3 3.92 0.002 0.003 2.84 3.53 2.33 4.66 3.76 0.001 3.72 0.003 0.002 4.2 2.25 3.38 4.28 3.1 2.68 3.11 2.9 2.5 3.5 2.6 2.77 0.002 2.32 2.06 2.74 1.61 0.003 2.1 1.25 3.07 2.84 2.84 3.09 3.11 0.003 2.81 0.727 2.64 2.32 3.63 2.81 2.32 0.409 3.36 2.86 3.68 3.28 0.004 2.82 3.53 5.6 2.22 2.37 3.33 3.42 3.3 0.003 3.3 3.6 3.46 3.14 3.11 PC ae C40:4 1.6 3.35 2.21 2.05 0.023 0.025 1.71 3.36 1.47 2.93 3.15 0.032 3.58 0.025 0.019 3.48 2.05 2.88 2.19 2.62 2.09 2.95 3.04 2.12 3.29 2.97 2.62 0.026 1.89 2.05 2.72 1.23 0.025 1.52 1.08 2.63 2.55 2.53 2.63 2.64 0.026 2.9 1.18 2.29 1.71 3.17 2.38 1.63 0.402 2.85 2.08 3.16 3.44 0.023 2.84 3.45 4.91 1.41 2.32 1.82 1.92 3.25 0.023 3.23 2.89 3.86 1.98 2.67 PC ae C40:5 1.3 2.86 2.28 1.72 0.003 0.001 1.45 2.99 1.13 2.42 2.49 0.003 3.07 0.003 0.001 2.99 1.42 4.1 1.99 2.39 1.87 2.38 2.6 2.09 2.92 2.5 2.04 0.003 1.61 1.85 2.4 0.878 0.002 1.17 0.716 2.33 2 2.36 2.18 2.45 0.004 2.52 1.67 1.88 1.32 2.79 1.77 1.4 0.337 4 1.93 2.73 2.82 0.003 2.2 3.13 4.43 1.27 1.85 1.48 1.67 2.91 0.005 2.99 4.31 3.73 1.67 2.36 PC ae C40:6 0.582 1.61 1.44 0.81 0.005 0.005 0.698 1.68 0.576 1.19 1.23 0.006 1.82 0.004 0.003 1.65 0.897 3.25 0.856 1.12 0.957 1.56 1.45 1.2 1.73 1.56 1.09 0.003 0.846 1.09 1.22 0.545 0.005 0.629 0.415 1.13 1.02 1.25 1.18 1.23 0.003 1.44 2.02 1.01 0.672 1.55 0.8 0.68 0.248 3.08 1.09 1.58 1.75 0.006 1.31 1.84 1.79 0.594 0.993 0.66 0.722 1.82 0.005 1.87 3.24 2.28 0.818 1.21 PC ae C42:0 0.332 0.608 0.581 0.378 0.388 0.378 0.34 0.648 0.343 0.475 0.53 0.382 0.679 0.374 0.371 0.556 0.434 0.636 0.391 0.485 0.404 0.535 0.58 0.468 0.508 0.615 0.545 0.41 0.429 0.463 0.574 0.326 0.419 0.346 0.35 0.466 0.465 0.609 0.521 0.563 0.407 0.587 0.433 0.444 0.331 0.566 0.436 0.336 0.214 0.648 0.421 0.565 0.628 0.411 0.52 0.628 0.683 0.361 0.456 0.358 0.385 0.57 0.416 0.66 0.672 0.76 0.379 0.518 PC ae C42:1 0.654 1.09 0.786 1.03 0.046 0.035 0.714 1.23 0.617 1.11 1.11 0.032 1.3 0.044 0.044 1.29 0.816 0.417 0.789 0.84 0.667 1.09 0.83 0.764 1.2 0.869 1.03 0.038 0.7 0.717 0.803 0.388 0.039 0.548 0.265 0.775 1.03 0.968 0.812 0.78 0.039 0.976 0.267 0.664 0.502 1.08 0.756 0.516 0.062 0.448 0.641 1.08 1.24 0.037 0.842 1.14 1.28 0.466 0.86 0.763 0.823 1.1 0.038 1.14 0.443 1.25 0.781 0.894 PC ae C42:2 0.378 0.924 0.744 0.613 0.004 0.004 0.38 1.08 0.331 0.679 0.882 0.006 1.13 0.004 0.005 0.9 0.632 0.379 0.428 0.713 0.547 0.964 0.702 0.666 1.08 0.733 0.868 0.004 0.587 0.583 0.735 0.335 0.009 0.335 0.216 0.621 0.74 0.805 0.741 0.771 0.01 0.871 0.154 0.561 0.256 0.859 0.658 0.269 0.048 0.374 0.377 0.872 0.98 0.004 0.694 1.02 1.33 0.316 0.719 0.374 0.516 0.97 0.008 1.03 0.383 1.21 0.452 0.706 PC ae C42:3 0.369 0.929 0.865 0.545 0.004 0.004 0.433 1.07 0.3 0.674 0.773 0.009 1.07 0.001 0.002 0.992 0.58 0.576 0.484 0.693 0.537 0.832 0.689 0.701 1.05 0.802 0.722 0.006 0.463 0.693 0.729 0.283 0.003 0.318 0.171 0.691 0.683 0.794 0.666 0.724 0.007 0.957 0.541 0.53 0.349 0.865 0.565 0.315 0.066 0.598 0.515 0.905 0.938 0.005 0.705 1.02 1.4 0.344 0.629 0.409 0.505 0.935 0.005 0.958 0.609 1.18 0.467 0.701 PC ae C42:4 0.219 0.629 0.529 0.331 0 0 0.268 0.711 0.222 0.457 0.59 0 0.712 0 0 0.585 0.364 0.784 0.334 0.594 0.459 0.572 0.556 0.491 0.803 0.507 0.548 0 0.472 0.395 0.598 0.248 0 0.225 0.275 0.542 0.52 0.533 0.589 0.604 0 0.514 0.238 0.453 0.263 0.628 0.367 0.216 0.096 0.795 0.335 0.661 0.621 0 0.493 0.722 1.1 0.244 0.454 0.303 0.334 0.685 0 0.761 0.764 0.825 0.308 0.604 PC ae C42:5 0.569 1.15 1.07 0.866 0.205 0.21 0.695 1.2 0.507 1.08 1.1 0.217 1.25 0.198 0.21 1.19 0.733 1.75 1.11 1.06 0.861 1.02 1.03 0.901 1.42 0.983 0.854 0.211 0.773 0.731 1.07 0.454 0.217 0.598 0.487 1.12 0.863 0.938 1.03 1.06 0.208 0.881 0.884 0.897 0.615 1.24 0.81 0.583 0.233 1.76 0.925 1.19 1.13 0.215 0.97 1.31 1.95 0.589 0.757 0.803 0.813 1.2 0.209 1.33 1.74 1.43 0.788 1.08 PC ae C44:3 0.118 0.26 0.229 0.193 0.009 0.01 0.135 0.306 0.104 0.223 0.237 0.009 0.303 0.008 0.01 0.246 0.186 0.111 0.177 0.215 0.158 0.238 0.185 0.218 0.342 0.185 0.225 0.008 0.16 0.167 0.2 0.097 0.011 0.105 0.062 0.217 0.204 0.257 0.211 0.202 0.009 0.213 0.093 0.169 0.085 0.264 0.146 0.091 0.023 0.132 0.127 0.245 0.281 0.012 0.184 0.299 0.371 0.103 0.18 0.146 0.179 0.268 0.011 0.338 0.112 0.349 0.143 0.197 PC ae C44:4 0.077 0.22 0.197 0.129 0.029 0.029 0.086 0.248 0.084 0.159 0.2 0.03 0.291 0.025 0.027 0.192 0.136 0.214 0.11 0.19 0.165 0.19 0.163 0.158 0.241 0.18 0.178 0.035 0.134 0.156 0.207 0.083 0.032 0.085 0.069 0.167 0.189 0.195 0.151 0.194 0.027 0.223 0.089 0.138 0.066 0.225 0.122 0.078 0.031 0.244 0.113 0.207 0.235 0.027 0.145 0.228 0.28 0.094 0.148 0.101 0.124 0.237 0.028 0.239 0.225 0.284 0.116 0.186 PC ae C44:5 0.062 0.173 0.179 0.092 0.017 0.015 0.099 0.202 0.072 0.136 0.141 0.016 0.201 0.012 0.015 0.182 0.114 0.812 0.094 0.167 0.103 0.156 0.149 0.123 0.174 0.134 0.155 0.017 0.104 0.129 0.142 0.077 0.018 0.076 0.06 0.112 0.135 0.145 0.164 0.136 0.018 0.154 0.104 0.123 0.074 0.153 0.112 0.084 0.037 0.754 0.098 0.173 0.199 0.015 0.141 0.187 0.253 0.068 0.137 0.097 0.111 0.193 0.022 0.184 0.776 0.246 0.081 0.145 PC ae C44:6 0.084 0.215 0.184 0.112 0.014 0.016 0.089 0.256 0.073 0.153 0.162 0.012 0.247 0.014 0.016 0.214 0.138 0.746 0.104 0.17 0.153 0.227 0.17 0.16 0.277 0.195 0.171 0.018 0.112 0.149 0.149 0.098 0.012 0.075 0.086 0.166 0.196 0.157 0.154 0.164 0.016 0.196 0.127 0.13 0.088 0.195 0.107 0.082 0.073 0.735 0.1 0.18 0.256 0.018 0.203 0.22 0.269 0.08 0.16 0.105 0.106 0.216 0.015 0.255 0.759 0.269 0.103 0.153 SM (OH) C14:1 0.488 0.797 0.78 0.634 0.026 0.001 0.423 0.8 0.389 0.748 0.753 0.002 0.959 0.02 0.036 0.669 0.728 3.84 0.495 0.535 0.544 0.953 0.564 0.641 0.873 0.847 0.762 0.001 0.55 0.504 0.602 0.634 0.004 0.463 0.606 0.575 0.577 0.767 0.755 0.693 0 0.687 0.653 0.743 0.408 0.836 0.63 0.409 0.413 3.44 0.548 0.796 0.901 0.003 0.71 0.944 1.07 0.345 0.667 0.4 0.411 0.863 0.001 0.941 3.65 0.708 0.52 0.841 SM (OH) C16:1 0.416 0.82 0.678 0.606 0 0.001 0.496 0.819 0.346 0.714 0.624 0.002 0.877 0 0.001 0.704 0.646 2.37 0.472 0.566 0.571 0.841 0.572 0.618 0.871 0.742 0.648 0.002 0.552 0.516 0.573 0.618 0 0.45 0.421 0.513 0.59 0.605 0.726 0.591 0 0.644 0.719 0.647 0.366 0.792 0.482 0.341 0.448 2.2 0.573 0.838 0.765 0.002 0.664 0.881 0.726 0.368 0.61 0.392 0.438 0.774 0.001 0.941 2.52 0.747 0.474 0.777 SM (OH) C22:1 5.28 12.5 9.8 7.69 0.003 0.003 6.31 11.7 4.48 10.4 10.1 0.006 11.5 0.004 0.009 11.6 9.25 11.3 6.73 9.69 8.28 12 8.8 8.35 12.8 13.2 8.61 0.005 8.54 8.84 10.8 8.4 0.006 5.3 8.26 10.1 9.46 8.95 10.5 9.62 0.004 9.47 6.75 8.66 4.78 11.8 8.72 5.06 6.94 10.5 7 12.4 12.4 0.009 11 13.1 15.5 5.48 8.64 5.69 6.78 12 0.006 12.6 10.8 10.5 6.36 12.3 SM (OH) C22:2 1.65 5.05 4.58 1.97 0.002 0.013 1.66 5.24 1.27 3.1 3.97 0.015 5.42 0 0.002 5.43 3.39 7.2 1.84 4.65 3.91 5.1 3.96 4.14 5.39 5.68 3.49 0.008 3.69 4.2 4.57 3.33 0.012 1.7 2.95 4.48 3.66 3.85 4.53 4.15 0.013 4.6 2.48 3.6 1.27 4.95 3.43 1.48 2.91 6.69 2.11 5.2 4.99 0.012 3.85 5.37 5.97 1.42 3.54 1.45 1.95 4.9 0.011 5.12 6.98 6.41 1.93 5.04 SM (OH) C24:1 1.98 3.42 2.62 2.98 0 0.006 2.91 3.11 1.92 4.34 2.18 0.009 3.43 0 0.006 3.52 2.65 1.34 2.74 1.98 1.96 2.91 2.45 2.13 2.66 2.83 2.18 0.009 2 2.17 2.35 1.82 0.002 2.37 1.6 2.26 2.15 2.79 2.68 2.25 0.012 2.78 1.75 2.38 2.44 3.44 2.85 2.31 1.32 1.21 2.95 3.3 3.52 0.001 2.73 3.36 3.81 2.27 2.47 2.14 2.58 2.95 0.004 3.29 1.38 3 2.61 2.8 SM C16:0 18 28.8 24.7 27.3 0.01 0.022 17.6 28 15.6 31.4 21.8 0.028 29 0.016 0.026 26.4 27.8 80.8 17.7 15.7 17.8 26.5 17.5 22.1 25.6 24.3 24.6 0.011 17 15.3 16.8 20.6 0.047 19.4 21.9 18 19.3 25.8 23.8 21.5 0.013 20.7 35.1 23.4 15.2 28.7 21.7 14.5 16 73 23.6 30.7 26.5 0.047 24 29.8 30.5 15.5 23.3 18.2 18.5 28.7 0.022 33 79.3 18.2 20.3 25.4 SM C16:1 1.8 3.72 3.13 2.68 0.002 0.003 1.87 3.73 1.54 3.51 2.78 0.005 3.82 0.002 0.003 3.55 3.07 12.5 1.96 2.52 2.48 3.63 2.58 3.23 3.24 3.35 2.94 0.001 2.16 2.23 2.29 2.39 0.003 2.16 2.15 2.7 2.54 2.99 3.24 2.91 0.003 2.71 4.05 2.94 1.62 3.73 2.97 1.76 2.07 11.5 2.9 3.8 3.34 0.005 2.85 4.03 4.74 1.67 2.65 2.04 1.93 3.9 0.003 3.62 11.9 2.95 2.22 3.47 SM C18:0 1.99 3.61 3.07 3.04 0.006 0.005 1.95 3.52 1.57 3.56 2.42 0.006 3.69 0.004 0.005 4.04 3.18 18.5 2.12 2.49 2.35 3.29 2.08 2.93 4.31 3.06 2.68 0.002 2.2 2.23 2.16 2.33 0.006 2.34 2.09 2.64 3.62 2.61 2.93 2.8 0.003 2.39 4.45 2.7 1.74 3.63 2.3 1.64 2.27 17.7 2.81 3.77 3.35 0.009 3.89 3.99 3.46 2 2.78 2.15 2.49 3.79 0.004 3.48 18.8 2.58 2.28 3.12 SM C18:1 0.75 1.6 1.29 1.17 0.004 0.005 0.77 1.63 0.602 1.58 1.08 0.004 1.61 0.003 0.002 1.67 1.2 9.88 0.953 1.14 0.993 1.5 1.11 1.36 1.75 1.46 1.17 0 1.02 1.03 1.11 0.994 0.005 0.945 0.907 1.21 1.44 1.18 1.27 1.15 0.003 1.17 1.78 1.23 0.704 1.61 1.01 0.774 1 9.31 1.24 1.65 1.33 0.004 1.46 1.83 1.64 0.721 1.13 0.824 0.99 1.66 0.002 1.5 9.64 1.36 0.925 1.45 SM C20:2 0.268 0.659 0.566 0.251 0.004 0.002 0.205 0.586 0.169 0.47 0.377 0.002 0.713 0.002 0 0.504 0.361 0.779 0.274 0.366 0.313 0.515 0.496 0.366 0.497 0.59 0.467 0.002 0.336 0.408 0.574 0.168 0.002 0.227 0.183 0.303 0.353 0.57 0.541 0.474 0 0.639 0.278 0.354 0.279 0.583 0.312 0.26 0.074 0.748 0.293 0.515 0.515 0.004 0.533 0.743 1.09 0.272 0.352 0.227 0.275 0.662 0.004 0.442 0.816 0.783 0.3 0.477 SM C22:3 2.66 5.47 2.92 3.7 0.004 0.004 3.56 4.06 3.14 7.29 3.07 0.004 4.6 0.004 0.006 5.86 2.92 5.99 4.74 2.19 2.23 4.02 4.26 2.39 4.38 4.83 4.34 0.002 1.72 3.11 2.86 1.13 0.002 3.39 0.962 2.98 2.84 2.91 3.32 2.94 0.003 3.38 3.26 2.42 4 4.78 2.78 4.05 0.415 5.53 5.37 4.65 4.23 0.002 5.73 6.35 8.21 3.22 2.58 4.01 3.04 5.88 0.001 3.71 5.85 4.62 4.37 2.83 SM C24:0 15.4 30 25.4 22.9 0.011 0.008 17.7 28.1 15.2 31.6 21.4 0.009 28.3 0.016 0.013 28.3 23.1 22.4 18 19.1 18.9 26.6 20.5 20.2 26.3 26.4 20.7 0.008 19.1 17.7 23.1 17.9 0.011 15.7 18.6 20.8 19.9 25.3 23.9 25.8 0.01 22.6 17.6 23.4 16 29.5 20.8 14.5 14 21.6 23.8 30.6 29.3 0.01 25.7 30.3 41.4 16.1 21.7 16 18.7 27.9 0.005 30.1 22.4 20.6 19 27.2 SM C24:1 14.9 26.9 20.8 21.6 0.004 0.013 14.7 25.6 14.2 28.5 20.5 0.031 25.8 0.011 0.008 25.8 19.1 43.3 16.2 19.8 17 23.1 18.1 17.3 23.1 24.7 17.8 0.031 17.2 17.1 20.9 16.1 0.006 14.8 16.7 18.3 19.1 22.6 21.6 22.9 0.022 19.9 21.5 20.3 13.9 25.9 17.3 12 13.1 40.4 23.4 27.1 27.8 0.01 22.3 26.3 32.3 14.4 20.8 15.3 18.4 24.3 0.017 27.6 42 19.7 17.5 24.2 SM C26:0 0.284 0.357 0.408 0.309 0.018 0.02 0.33 0.493 0.156 0.398 0.327 0.024 0.566 0.025 0.022 0.333 0.36 0.18 0.241 0.29 0.268 0.363 0.274 0.343 0.4 0.324 0.47 0.027 0.384 0.379 0.31 0.323 0.011 0.224 0.235 0.233 0.219 0.374 0.355 0.332 0.033 0.229 0.181 0.399 0.195 0.408 0.281 0.216 0.163 0.266 0.334 0.614 0.463 0.016 0.379 0.424 0.507 0.307 0.296 0.281 0.359 0.465 0.016 0.532 0.245 0.463 0.228 0.271 SM C26:1 0.509 0.953 0.677 0.72 0.007 0.001 0.599 0.869 0.425 1 0.622 0.001 0.84 0 0.003 0.952 0.764 0.31 0.51 0.508 0.691 0.718 0.497 0.561 0.849 0.642 0.647 0.004 0.531 0.506 0.704 0.536 0.001 0.466 0.355 0.546 0.674 0.773 0.78 0.633 0.003 0.709 0.425 0.684 0.433 0.852 0.552 0.458 0.255 0.427 0.529 0.844 0.823 0.002 0.735 0.78 0.75 0.491 0.619 0.627 0.629 0.757 0.002 0.905 0.404 0.627 0.646 0.708 H1 4190 4820 4781 4290 7.01 589 4301 4285 4323 5848 3232 610 4250 8.25 6.99 2417 3089 5169 4819 3807 3373 3563 3668 4402 2792 3614 2716 523 3278 3814 2770 3174 620 5027 3802 2830 2544 4352 4300 3719 605 3755 5771 3557 4393 4923 4656 4651 2284 16290 4508 5155 3721 577 3213 4926 6058 3481 3870 4172 4667 4495 554 3091 11299 4854 4655 4479 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID C0 C10 C10:1 C10:2 C12 C12-DC C12:1 C14 C14:1 C14:1-OH C14:2 C14:2-OH C16 C16-OH C16:1 C16:1-OH C16:2 C16:2-OH C18 C18:1 C18:1-OH C18:2 C2 C3 C3-DC (C4-OH) C3-OH C3:1 C4 C4:1 C6 (C4:1-DC) C5 C5-M-DC C5-OH (C3-DC-M) C5:1 C5:1-DC C5-DC (C6-OH) C6:1 C7-DC C8 C9 Ala Arg Asn Asp Cit Gln Glu Gly His Ile Leu Lys Met Orn Phe Pro Ser Thr Trp Tyr Val Ac-Orn ADMA alpha-AAA c4-OH-Pro Carnosine Creatinine DOPA Dopamine Histamine Kynurenine Met-SO Nitro-Tyr PEA Putrescine SDMA Serotonin Spermidine Spermine t4-OH-Pro Taurine total DMA lysoPC a C14:0 lysoPC a C16:0 lysoPC a C16:1 lysoPC a C17:0 lysoPC a C18:0 lysoPC a C18:1 lysoPC a C18:2 lysoPC a C20:3 lysoPC a C20:4 lysoPC a C24:0 lysoPC a C26:0 lysoPC a C26:1 lysoPC a C28:0 lysoPC a C28:1 PC aa C24:0 PC aa C26:0 PC aa C28:1 PC aa C30:0 PC aa C30:2 PC aa C32:0 PC aa C32:1 PC aa C32:2 PC aa C32:3 PC aa C34:1 PC aa C34:2 PC aa C34:3 PC aa C34:4 PC aa C36:0 PC aa C36:1 PC aa C36:2 PC aa C36:3 PC aa C36:4 PC aa C36:5 PC aa C36:6 PC aa C38:0 PC aa C38:1 PC aa C38:3 PC aa C38:4 PC aa C38:5 PC aa C38:6 PC aa C40:1 PC aa C40:2 PC aa C40:3 PC aa C40:4 PC aa C40:5 PC aa C40:6 PC aa C42:0 PC aa C42:1 PC aa C42:2 PC aa C42:4 PC aa C42:5 PC aa C42:6 PC ae C30:0 PC ae C30:1 PC ae C30:2 PC ae C32:1 PC ae C32:2 PC ae C34:0 PC ae C34:1 PC ae C34:2 PC ae C34:3 PC ae C36:0 PC ae C36:1 PC ae C36:2 PC ae C36:3 PC ae C36:4 PC ae C36:5 PC ae C38:0 PC ae C38:1 PC ae C38:2 PC ae C38:3 PC ae C38:4 PC ae C38:5 PC ae C38:6 PC ae C40:1 PC ae C40:2 PC ae C40:3 PC ae C40:4 PC ae C40:5 PC ae C40:6 PC ae C42:0 PC ae C42:1 PC ae C42:2 PC ae C42:3 PC ae C42:4 PC ae C42:5 PC ae C44:3 PC ae C44:4 PC ae C44:5 PC ae C44:6 SM (OH) C14:1 SM (OH) C16:1 SM (OH) C22:1 SM (OH) C22:2 SM (OH) C24:1 SM C16:0 SM C16:1 SM C18:0 SM C18:1 SM C20:2 SM C22:3 SM C24:0 SM C24:1 SM C26:0 SM C26:1 H1 METABOLITES_END #END