#METABOLOMICS WORKBENCH michaelsa93_20171211_153048_mwtab.txt DATATRACK_ID:1282 STUDY_ID:ST000912 ANALYSIS_ID:AN001482 PROJECT_ID:PR000631 VERSION 1 CREATED_ON January 4, 2018, 11:18 am #PROJECT PR:PROJECT_TITLE Insights into the pathogenesis of myalgic encephalomyelitis/chronic fatigue PR:PROJECT_TITLE syndrome (ME/CFS) through metabolomic profiling of cerebrospinal fluid PR:PROJECT_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling PR:PROJECT_SUMMARY illness characterized by six months or more of unexplained profound fatigue with PR:PROJECT_SUMMARY post-exertional malaise, sleep abnormalities, cognitive dysfunction and PR:PROJECT_SUMMARY autonomic disturbances. Focusing on the pathogenesis of central nervous system PR:PROJECT_SUMMARY abnormalities in ME/CFS, we pursued metabolomics analysis of cerebrospinal fluid PR:PROJECT_SUMMARY (CSF) in 32 ME/CFS cases, 40 subjects with multiple sclerosis (MS), another PR:PROJECT_SUMMARY fatiguing illness, and 19 healthy subjects with no neurological disease (ND). PR:PROJECT_SUMMARY MS/ND subjects were frequency matched for age and sex to ME/CFS subjects. Three PR:PROJECT_SUMMARY untargeted metabolomic assays for primary metabolites, biogenic amines and PR:PROJECT_SUMMARY complex lipids were performed with gas chromatography time-of-flight (GC-TOF) PR:PROJECT_SUMMARY and liquid chromatography–tandem mass spectrometry (LC-MS/MS) yielding PR:PROJECT_SUMMARY profiles for 525 known metabolites. Mannose was a cardinal biomarker in ME/CFS PR:PROJECT_SUMMARY subjects with reduced levels in ME/CFS compared to both MS and ND subjects. PR:PROJECT_SUMMARY Levels of acetylcarnitine were reduced in ME/CFS vs. MS subjects. The predictive PR:PROJECT_SUMMARY power of metabolomic analysis for diagnosis of ME/CFS vs. ND was higher PR:PROJECT_SUMMARY (cross-validated AUC 0.875; 95% CI: 0.726~0.949) than with cytokine analysis PR:PROJECT_SUMMARY alone (cross-validated AUC 0.865; 95% CI: 0.673~0.952) and improved with PR:PROJECT_SUMMARY integration of both metabolomics and cytokine analyses (cross-validated AUC PR:PROJECT_SUMMARY 0.916; 95% CI: 0.791~0.969). Our findings confirm the biological basis of PR:PROJECT_SUMMARY ME/CFS, and may enable new methods for diagnosis and insight into cognitive and PR:PROJECT_SUMMARY autonomic disturbances in this syndrome. PR:INSTITUTE Columbia University PR:DEPARTMENT Center for Infection and Immunity, Mailman School of Public Health PR:LAST_NAME Lipkin PR:FIRST_NAME Ian PR:ADDRESS 722 West 168th Street, Room 1703a, New York, NY USA 10032 PR:EMAIL wil2001@columbia.edu PR:PHONE 212-342-9044 #STUDY ST:STUDY_TITLE Insights into the pathogenesis of myalgic encephalomyelitis/chronic fatigue ST:STUDY_TITLE syndrome (ME/CFS) through metabolomic profiling of cerebrospinal fluid ST:STUDY_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling ST:STUDY_SUMMARY illness characterized by six months or more of unexplained profound fatigue with ST:STUDY_SUMMARY post-exertional malaise, sleep abnormalities, cognitive dysfunction and ST:STUDY_SUMMARY autonomic disturbances. Focusing on the pathogenesis of central nervous system ST:STUDY_SUMMARY abnormalities in ME/CFS, we pursued metabolomics analysis of cerebrospinal fluid ST:STUDY_SUMMARY (CSF) in 32 ME/CFS cases, 40 subjects with multiple sclerosis (MS), another ST:STUDY_SUMMARY fatiguing illness, and 19 healthy subjects with no neurological disease (ND). ST:STUDY_SUMMARY MS/ND subjects were frequency matched for age and sex to ME/CFS subjects. Three ST:STUDY_SUMMARY untargeted metabolomic assays for primary metabolites, biogenic amines and ST:STUDY_SUMMARY complex lipids were performed with gas chromatography time-of-flight (GC-TOF) ST:STUDY_SUMMARY and liquid chromatography–tandem mass spectrometry (LC-MS/MS) yielding ST:STUDY_SUMMARY profiles for 525 known metabolites. Mannose was a cardinal biomarker in ME/CFS ST:STUDY_SUMMARY subjects with reduced levels in ME/CFS compared to both MS and ND subjects. ST:STUDY_SUMMARY Levels of acetylcarnitine were reduced in ME/CFS vs. MS subjects. The predictive ST:STUDY_SUMMARY power of metabolomic analysis for diagnosis of ME/CFS vs. ND was higher ST:STUDY_SUMMARY (cross-validated AUC 0.875; 95% CI: 0.726~0.949) than with cytokine analysis ST:STUDY_SUMMARY alone (cross-validated AUC 0.865; 95% CI: 0.673~0.952) and improved with ST:STUDY_SUMMARY integration of both metabolomics and cytokine analyses (cross-validated AUC ST:STUDY_SUMMARY 0.916; 95% CI: 0.791~0.969). Our findings confirm the biological basis of ST:STUDY_SUMMARY ME/CFS, and may enable new methods for diagnosis and insight into cognitive and ST:STUDY_SUMMARY autonomic disturbances in this syndrome. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS DPCSF0106 Lipkin024_negCSH_DPCSF0106_108.d Diagnosis:ND | Sex:FEMALE Age=49 SUBJECT_SAMPLE_FACTORS DPCSF0146 Lipkin056_negCSH_DPCSF0146_105.d Diagnosis:ND | Sex:FEMALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF0426 Lipkin001_negCSH_DPCSF0426_003.d Diagnosis:MECFS | Sex:MALE Age=23 SUBJECT_SAMPLE_FACTORS DPCSF0614 Lipkin089_negCSH_DPCSF0614_035.d Diagnosis:MS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF0747 Lipkin042_negCSH_DPCSF0747_027.d Diagnosis:MS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF0828 Lipkin034_negCSH_DPCSF0828_031.d Diagnosis:ND | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF0868 Lipkin104_negCSH_DPCSF0868_089.d Diagnosis:MS | Sex:FEMALE Age=50 SUBJECT_SAMPLE_FACTORS DPCSF0909 Lipkin102_negCSH_DPCSF0909_078.d Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF1041 Lipkin027_negCSH_DPCSF1041_058.d Diagnosis:MS | Sex:FEMALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF1174 Lipkin118_negCSH_DPCSF1174_023.d Diagnosis:MS | Sex:MALE Age=34 SUBJECT_SAMPLE_FACTORS DPCSF1215 Lipkin055_negCSH_DPCSF1215_019.d Diagnosis:ND | Sex:MALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF1281 Lipkin084_negCSH_DPCSF1281_053.d Diagnosis:ND | Sex:FEMALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF1495 Lipkin074_negCSH_DPCSF1495_036.d Diagnosis:MECFS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF1576 Lipkin071_negCSH_DPCSF1576_044.d Diagnosis:MECFS | Sex:MALE Age=62 SUBJECT_SAMPLE_FACTORS DPCSF1815 Lipkin014_negCSH_DPCSF1815_122.d Diagnosis:MS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF1870 Lipkin109_negCSH_DPCSF1870_082.d Diagnosis:MECFS | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF1896 Lipkin046_negCSH_DPCSF1896_029.d Diagnosis:MS | Sex:FEMALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF2029 Lipkin020_negCSH_DPCSF2029_041.d Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF2110 Lipkin092_negCSH_DPCSF2110_119.d Diagnosis:ND | Sex:MALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF2216 Lipkin003_negCSH_DPCSF2216_007.d Diagnosis:MECFS | Sex:FEMALE Age=61 SUBJECT_SAMPLE_FACTORS DPCSF2603 Lipkin066_negCSH_DPCSF2603_048.d Diagnosis:MECFS | Sex:MALE Age=18 SUBJECT_SAMPLE_FACTORS DPCSF2710 Lipkin108_negCSH_DPCSF2710_064.d Diagnosis:ND | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF2750 Lipkin038_negCSH_DPCSF2750_120.d Diagnosis:ND | Sex:MALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF2924 Lipkin059_negCSH_DPCSF2924_118.d Diagnosis:ND | Sex:MALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF2938 Lipkin110_negCSH_DPCSF2938_066.d Diagnosis:MECFS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF3137 Lipkin063_negCSH_DPCSF3137_060.d Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF3152 Lipkin120_negCSH_DPCSF3152_084.d Diagnosis:MECFS | Sex:FEMALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF3285 Lipkin037_negCSH_DPCSF3285_072.d Diagnosis:MECFS | Sex:MALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF3310 Lipkin039_negCSH_DPCSF3310_047.d Diagnosis:ND | Sex:FEMALE Age=34 SUBJECT_SAMPLE_FACTORS DPCSF3605 Lipkin051_negCSH_DPCSF3605_116.d Diagnosis:ND | Sex:MALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF3671 Lipkin019_negCSH_DPCSF3671_034.d Diagnosis:MECFS | Sex:FEMALE Age=58 SUBJECT_SAMPLE_FACTORS DPCSF3686 Lipkin087_negCSH_DPCSF3686_093.d Diagnosis:MS | Sex:FEMALE Age=29 SUBJECT_SAMPLE_FACTORS DPCSF3712 Lipkin069_negCSH_DPCSF3712_009.d Diagnosis:MECFS | Sex:FEMALE Age=56 SUBJECT_SAMPLE_FACTORS DPCSF3752 Lipkin016_negCSH_DPCSF3752_069.d Diagnosis:MECFS | Sex:FEMALE Age=48 SUBJECT_SAMPLE_FACTORS DPCSF4165 Lipkin119_negCSH_DPCSF4165_101.d Diagnosis:MS | Sex:FEMALE Age=35 SUBJECT_SAMPLE_FACTORS DPCSF4353 Lipkin097_negCSH_DPCSF4353_065.d Diagnosis:MECFS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF4592 Lipkin007_negCSH_DPCSF4592_121.d Diagnosis:MS | Sex:FEMALE Age=47 SUBJECT_SAMPLE_FACTORS DPCSF4633 Lipkin049_negCSH_DPCSF4633_104.d Diagnosis:MS | Sex:FEMALE Age=48 SUBJECT_SAMPLE_FACTORS DPCSF4927 Lipkin031_negCSH_DPCSF4927_074.d Diagnosis:MS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF5274 Lipkin052_negCSH_DPCSF5274_054.d Diagnosis:MS | Sex:FEMALE Age=35 SUBJECT_SAMPLE_FACTORS DPCSF5395 Lipkin033_negCSH_DPCSF5395_077.d Diagnosis:MS | Sex:MALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF5421 Lipkin064_negCSH_DPCSF5421_088.d Diagnosis:MECFS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF5447 Lipkin035_negCSH_DPCSF5447_011.d Diagnosis:MS | Sex:MALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF5502 Lipkin076_negCSH_DPCSF5502_070.d Diagnosis:MECFS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF5981 Lipkin078_negCSH_DPCSF5981_073.d Diagnosis:MECFS | Sex:FEMALE Age=63 SUBJECT_SAMPLE_FACTORS DPCSF6088 Lipkin057_negCSH_DPCSF6088_055.d Diagnosis:MS | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF6128 Lipkin036_negCSH_DPCSF6128_115.d Diagnosis:ND | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF6143 Lipkin044_negCSH_DPCSF6143_067.d Diagnosis:MECFS | Sex:FEMALE Age=60 SUBJECT_SAMPLE_FACTORS DPCSF6448 Lipkin100_negCSH_DPCSF6448_016.d Diagnosis:MECFS | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF6529 Lipkin004_negCSH_DPCSF6529_083.d Diagnosis:MECFS | Sex:FEMALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF6555 Lipkin113_negCSH_DPCSF6555_107.d Diagnosis:ND | Sex:FEMALE Age=59 SUBJECT_SAMPLE_FACTORS DPCSF6688 Lipkin099_negCSH_DPCSF6688_062.d Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF6728 Lipkin067_negCSH_DPCSF6728_056.d Diagnosis:MS | Sex:MALE Age=37 SUBJECT_SAMPLE_FACTORS DPCSF6765 Lipkin041_negCSH_DPCSF6765_032.d Diagnosis:MECFS | Sex:MALE Age=30 SUBJECT_SAMPLE_FACTORS DPCSF6769 Lipkin116_negCSH_DPCSF6769_051.d Diagnosis:ND | Sex:FEMALE Age=45 SUBJECT_SAMPLE_FACTORS DPCSF6890 Lipkin011_negCSH_DPCSF6890_090.d Diagnosis:MS | Sex:FEMALE Age=50 SUBJECT_SAMPLE_FACTORS DPCSF6902 Lipkin106_negCSH_DPCSF6902_103.d Diagnosis:MS | Sex:FEMALE Age=38 SUBJECT_SAMPLE_FACTORS DPCSF7023 Lipkin045_negCSH_DPCSF7023_091.d Diagnosis:MS | Sex:MALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF7115 Lipkin098_negCSH_DPCSF7115_106.d Diagnosis:ND | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF7263 Lipkin093_negCSH_DPCSF7263_094.d Diagnosis:MECFS | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7318 Lipkin029_negCSH_DPCSF7318_087.d Diagnosis:MS | Sex:FEMALE Age=42 SUBJECT_SAMPLE_FACTORS DPCSF7329 Lipkin086_negCSH_DPCSF7329_006.d Diagnosis:MS | Sex:MALE Age=39 SUBJECT_SAMPLE_FACTORS DPCSF7410 Lipkin090_negCSH_DPCSF7410_043.d Diagnosis:MS | Sex:FEMALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF7476 Lipkin077_negCSH_DPCSF7476_001.d Diagnosis:MECFS | Sex:MALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF7598 Lipkin048_negCSH_DPCSF7598_086.d Diagnosis:MECFS | Sex:FEMALE Age=39 SUBJECT_SAMPLE_FACTORS DPCSF7638 Lipkin081_negCSH_DPCSF7638_068.d Diagnosis:MECFS | Sex:FEMALE Age=52 SUBJECT_SAMPLE_FACTORS DPCSF7664 Lipkin050_negCSH_DPCSF7664_076.d Diagnosis:MS | Sex:MALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF7756 Lipkin005_negCSH_DPCSF7756_002.d Diagnosis:ND | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7797 Lipkin114_negCSH_DPCSF7797_045.d Diagnosis:ND | Sex:FEMALE Age=37 SUBJECT_SAMPLE_FACTORS DPCSF7863 Lipkin072_negCSH_DPCSF7863_071.d Diagnosis:MECFS | Sex:MALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF7877 Lipkin030_negCSH_DPCSF7877_079.d Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF7944 Lipkin105_negCSH_DPCSF7944_046.d Diagnosis:MECFS | Sex:FEMALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF7970 Lipkin053_negCSH_DPCSF7970_102.d Diagnosis:MS | Sex:FEMALE Age=29 SUBJECT_SAMPLE_FACTORS DPCSF8065 Lipkin028_negCSH_DPCSF8065_085.d Diagnosis:MECFS | Sex:FEMALE Age=52 SUBJECT_SAMPLE_FACTORS DPCSF8183 Lipkin094_negCSH_DPCSF8183_080.d Diagnosis:MS | Sex:FEMALE Age=41 SUBJECT_SAMPLE_FACTORS DPCSF8371 Lipkin080_negCSH_DPCSF8371_014.d Diagnosis:MECFS | Sex:FEMALE Age=68 SUBJECT_SAMPLE_FACTORS DPCSF8397 Lipkin117_negCSH_DPCSF8397_025.d Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF8478 Lipkin032_negCSH_DPCSF8478_008.d Diagnosis:MS | Sex:FEMALE Age=43 SUBJECT_SAMPLE_FACTORS DPCSF8692 Lipkin091_negCSH_DPCSF8692_015.d Diagnosis:MS | Sex:FEMALE Age=44 SUBJECT_SAMPLE_FACTORS DPCSF8732 Lipkin065_negCSH_DPCSF8732_075.d Diagnosis:MS | Sex:MALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF8824 Lipkin068_negCSH_DPCSF8824_081.d Diagnosis:MS | Sex:FEMALE Age=53 SUBJECT_SAMPLE_FACTORS DPCSF8865 Lipkin043_negCSH_DPCSF8865_117.d Diagnosis:ND | Sex:MALE Age=55 SUBJECT_SAMPLE_FACTORS DPCSF9012 Lipkin107_negCSH_DPCSF9012_005.d Diagnosis:MECFS | Sex:MALE Age=45 SUBJECT_SAMPLE_FACTORS DPCSF9145 Lipkin010_negCSH_DPCSF9145_018.d Diagnosis:MECFS | Sex:FEMALE Age=40 SUBJECT_SAMPLE_FACTORS DPCSF9226 Lipkin096_negCSH_DPCSF9226_039.d Diagnosis:MECFS | Sex:FEMALE Age=57 SUBJECT_SAMPLE_FACTORS DPCSF9292 Lipkin101_negCSH_DPCSF9292_037.d Diagnosis:MS | Sex:FEMALE Age=36 SUBJECT_SAMPLE_FACTORS DPCSF9332 Lipkin009_negCSH_DPCSF9332_017.d Diagnosis:ND | Sex:FEMALE Age=51 SUBJECT_SAMPLE_FACTORS DPCSF9506 Lipkin023_negCSH_DPCSF9506_013.d Diagnosis:MS | Sex:FEMALE Age=46 SUBJECT_SAMPLE_FACTORS DPCSF9627 Lipkin075_negCSH_DPCSF9627_092.d Diagnosis:MS | Sex:FEMALE Age=38 SUBJECT_SAMPLE_FACTORS DPCSF9719 Lipkin018_negCSH_DPCSF9719_033.d Diagnosis:MS | Sex:MALE Age=54 SUBJECT_SAMPLE_FACTORS DPCSF9826 Lipkin103_negCSH_DPCSF9826_042.d Diagnosis:MECFS | Sex:MALE Age=47 #COLLECTION CO:COLLECTION_SUMMARY CSF samples obtained from lumbar punctures were retrieved from bio-repositories CO:COLLECTION_SUMMARY at Sierra Internal Medicine (SIM) and Wisconsin Viral Research Group (WVRG). CO:COLLECTION_SUMMARY These biobank specimens were collected over time and maintained at -80°C. CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY 3 groups: 32 ME/CFS cases (11 men, 21 women) 59 comparator/control subjects (18 TR:TREATMENT_SUMMARY men, 41 women), including: 40 subjects with multiple sclerosis (MS) 19 subjects TR:TREATMENT_SUMMARY with non-infectious/non-inflammatory conditions (ND) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1) Thaw each 100 μL CSF aliquot at room temperature (see Aliquoting TEDDY SP:SAMPLEPREP_SUMMARY samples SOP). Once thawed (~10min) place CSF plasma samples on ice. 2) Add 225 SP:SAMPLEPREP_SUMMARY μL cold “MeOH with QC mix” (see SOP “QC mix for LC-MS lipid analysis”). SP:SAMPLEPREP_SUMMARY Keep MeOH on ice during extraction 3) Vortex each sample for 10s, keeping the SP:SAMPLEPREP_SUMMARY rest on ice during all the extraction. 4) Add 750 μL of cold MTBE with 22:1 CE, SP:SAMPLEPREP_SUMMARY keep MTBE on ice during extraction 5) Vortex for 10s 6) Shake for 6min at 4°C SP:SAMPLEPREP_SUMMARY in the orbital mixer. 7) Add 188 μL room temperature LC/MS grade water. 8) SP:SAMPLEPREP_SUMMARY Vortex for 20 s 9) Centrifuge for 2 min @ 14,000 rcf (12300 rpm) 10) Remove SP:SAMPLEPREP_SUMMARY supernatant (upper phase), splitting into two aliquots of 300 μL, keeping one SP:SAMPLEPREP_SUMMARY at –20°C for backup 11) Dry samples to complete dryness in the speed vacuum SP:SAMPLEPREP_SUMMARY concentration system #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 6530 CH:COLUMN_NAME Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) CH:COLUMN_NAME 1.7um Pre-Column CH:FLOW_GRADIENT 15% B to 99% B CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 65 C CH:METHODS_FILENAME Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf CH:SOLVENT_A 60:40 Acetonitrile:Water +10mM Ammonium Formate +10mM Formic Acid CH:SOLVENT_B 9:1 Isopropanol:Acetonitrile +10mM Ammonium Formate +10mM Formic Acid CH:COLUMN_PRESSURE 450-850 bar CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD See data dictionary CH:RETENTION_TIME See data dictionary CH:SAMPLE_INJECTION 5.0 uL CH:ANALYTICAL_TIME 13 min CH:CAPILLARY_VOLTAGE 3500 eV CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TIME_PROGRAM 15 min CH:WASHING_BUFFER Ethyl Acetate CH:WEAK_WASH_SOLVENT_NAME Isopropanol CH:STRONG_WASH_SOLVENT_NAME Isopropanol CH:TARGET_SAMPLE_TEMPERATURE Autosampler temp 4 C CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_VOLTAGE 3500 eV MS:COLLISION_ENERGY 40 eV MS:COLLISION_GAS Nitrogen MS:DRY_GAS_FLOW 13 L/min MS:DRY_GAS_TEMP 200 C MS:FRAGMENT_VOLTAGE 175 eV MS:FRAGMENTATION_METHOD Auto MS/MS MS:ION_SOURCE_TEMPERATURE 325 C MS:ION_SPRAY_VOLTAGE 1000 MS:IONIZATION Neg MS:MASS_ACCURACY Accurate MS:REAGENT_GAS Nitrogen MS:SOURCE_TEMPERATURE 325 C MS:DATAFORMAT .d MS:DESOLVATION_GAS_FLOW 11 L/min MS:DESOLVATION_TEMPERATURE 350 C MS:NEBULIZER 35 psig MS:OCTPOLE_VOLTAGE 750 eV MS:RESOLUTION_SETTING Extended Dyamic Range MS:SCAN_RANGE_MOVERZ 60-1700 Da MS:SCANNING_CYCLE 2 Hz MS:SCANNING_RANGE 60-1700 Da MS:SKIMMER_VOLTAGE 65 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples Lipkin077_negCSH_DPCSF7476_001.d Lipkin005_negCSH_DPCSF7756_002.d Lipkin103_negCSH_DPCSF9826_042.d Lipkin001_negCSH_DPCSF0426_003.d Lipkin107_negCSH_DPCSF9012_005.d Lipkin086_negCSH_DPCSF7329_006.d Lipkin003_negCSH_DPCSF2216_007.d Lipkin032_negCSH_DPCSF8478_008.d Lipkin069_negCSH_DPCSF3712_009.d Lipkin035_negCSH_DPCSF5447_011.d Lipkin023_negCSH_DPCSF9506_013.d Lipkin080_negCSH_DPCSF8371_014.d Lipkin091_negCSH_DPCSF8692_015.d Lipkin100_negCSH_DPCSF6448_016.d Lipkin009_negCSH_DPCSF9332_017.d Lipkin010_negCSH_DPCSF9145_018.d Lipkin055_negCSH_DPCSF1215_019.d Lipkin118_negCSH_DPCSF1174_023.d Lipkin117_negCSH_DPCSF8397_025.d Lipkin042_negCSH_DPCSF0747_027.d Lipkin046_negCSH_DPCSF1896_029.d Lipkin034_negCSH_DPCSF0828_031.d Lipkin041_negCSH_DPCSF6765_032.d Lipkin018_negCSH_DPCSF9719_033.d Lipkin019_negCSH_DPCSF3671_034.d Lipkin089_negCSH_DPCSF0614_035.d Lipkin074_negCSH_DPCSF1495_036.d Lipkin101_negCSH_DPCSF9292_037.d Lipkin096_negCSH_DPCSF9226_039.d Lipkin020_negCSH_DPCSF2029_041.d Lipkin090_negCSH_DPCSF7410_043.d Lipkin071_negCSH_DPCSF1576_044.d Lipkin114_negCSH_DPCSF7797_045.d Lipkin105_negCSH_DPCSF7944_046.d Lipkin039_negCSH_DPCSF3310_047.d Lipkin066_negCSH_DPCSF2603_048.d Lipkin116_negCSH_DPCSF6769_051.d Lipkin084_negCSH_DPCSF1281_053.d Lipkin052_negCSH_DPCSF5274_054.d Lipkin057_negCSH_DPCSF6088_055.d Lipkin067_negCSH_DPCSF6728_056.d Lipkin027_negCSH_DPCSF1041_058.d Lipkin063_negCSH_DPCSF3137_060.d Lipkin099_negCSH_DPCSF6688_062.d Lipkin108_negCSH_DPCSF2710_064.d Lipkin097_negCSH_DPCSF4353_065.d Lipkin110_negCSH_DPCSF2938_066.d Lipkin044_negCSH_DPCSF6143_067.d Lipkin081_negCSH_DPCSF7638_068.d Lipkin016_negCSH_DPCSF3752_069.d Lipkin076_negCSH_DPCSF5502_070.d Lipkin072_negCSH_DPCSF7863_071.d Lipkin037_negCSH_DPCSF3285_072.d Lipkin078_negCSH_DPCSF5981_073.d Lipkin031_negCSH_DPCSF4927_074.d Lipkin065_negCSH_DPCSF8732_075.d Lipkin050_negCSH_DPCSF7664_076.d Lipkin033_negCSH_DPCSF5395_077.d Lipkin102_negCSH_DPCSF0909_078.d Lipkin030_negCSH_DPCSF7877_079.d Lipkin094_negCSH_DPCSF8183_080.d Lipkin068_negCSH_DPCSF8824_081.d Lipkin109_negCSH_DPCSF1870_082.d Lipkin004_negCSH_DPCSF6529_083.d Lipkin120_negCSH_DPCSF3152_084.d Lipkin028_negCSH_DPCSF8065_085.d Lipkin048_negCSH_DPCSF7598_086.d Lipkin029_negCSH_DPCSF7318_087.d Lipkin064_negCSH_DPCSF5421_088.d Lipkin104_negCSH_DPCSF0868_089.d Lipkin011_negCSH_DPCSF6890_090.d Lipkin045_negCSH_DPCSF7023_091.d Lipkin075_negCSH_DPCSF9627_092.d Lipkin087_negCSH_DPCSF3686_093.d Lipkin093_negCSH_DPCSF7263_094.d Lipkin119_negCSH_DPCSF4165_101.d Lipkin053_negCSH_DPCSF7970_102.d Lipkin106_negCSH_DPCSF6902_103.d Lipkin049_negCSH_DPCSF4633_104.d Lipkin056_negCSH_DPCSF0146_105.d Lipkin098_negCSH_DPCSF7115_106.d Lipkin113_negCSH_DPCSF6555_107.d Lipkin024_negCSH_DPCSF0106_108.d Lipkin036_negCSH_DPCSF6128_115.d Lipkin051_negCSH_DPCSF3605_116.d Lipkin043_negCSH_DPCSF8865_117.d Lipkin059_negCSH_DPCSF2924_118.d Lipkin092_negCSH_DPCSF2110_119.d Lipkin038_negCSH_DPCSF2750_120.d Lipkin007_negCSH_DPCSF4592_121.d Lipkin014_negCSH_DPCSF1815_122.d Factors Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:MALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MECFS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:FEMALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:ND | Sex:MALE Diagnosis:MS | Sex:FEMALE Diagnosis:MS | Sex:FEMALE 1_Ceramide (d18:1/17:0) iSTD 688816 453560 468439 623683 663499 535371 512724 629096 563995 752183 693740 774362 660096 559693 562904 764884 494930 699939 569021 646833 587476 678330 639962 688479 776917 730720 771432 687494 653239 562832 568633 565333 647289 588320 591098 611414 496834 537343 601477 620307 421102 584471 485226 549605 637056 496006 593405 641555 627775 538259 582536 568336 577311 616340 560342 580267 552064 584734 572689 527635 650282 682343 755274 582005 622753 614702 645746 653978 688187 696549 554148 695673 759277 675770 660626 499586 646836 574667 606109 610474 571629 588937 579176 641296 718485 641574 617963 570412 627967 465109 529974 1_CUDA iSTD 79819 68805 77198 82270 89418 79488 74611 83580 77760 87723 87614 83964 81622 79344 84752 90301 86648 89869 85416 78441 85763 89387 84239 84597 93371 90254 82818 87558 86891 86019 87938 84970 93115 79559 89360 87662 70630 81083 95605 89742 58822 84597 71119 81586 90929 74201 74836 89088 88077 88128 87030 90163 89987 90244 86066 88934 85077 86708 86755 87261 79857 90548 85506 89679 75570 86775 85531 91003 76845 87760 85740 87389 90147 87635 84768 64891 90408 89362 84669 89052 78609 84117 85792 88491 87886 88919 86653 73756 81838 76030 78105 1_FA (16:0)-d3 iSTD 892048 651432 819012 841389 778140 753857 580238 757112 710618 1002574 910667 985494 845786 841732 845724 913816 584894 863848 845107 959228 989283 811022 861108 948411 1003455 956737 968134 892360 862505 404380 326274 313194 477438 387668 371510 434106 299511 273287 309271 284596 232983 385333 255175 317183 478062 177833 500441 409538 390078 304694 299192 329672 350036 360811 272852 318734 306542 366092 312901 290259 436116 320932 505039 420334 440303 404784 301450 326146 420612 462024 374194 364565 498220 289868 311191 320785 371723 318282 344328 380090 283020 427217 370788 414643 470074 475147 394092 314885 177133 345183 372730 1_LPC (17:0) iSTD 115324 94456 110800 106272 113825 112145 99156 109030 102524 127001 115730 124115 115957 107296 108612 121978 95089 120885 121919 113867 126148 118876 119554 122794 130890 125342 124841 113265 122195 118321 121053 117305 129482 119270 126534 129584 101011 110386 128910 128641 83966 122542 99218 117100 128216 100159 120379 126582 128399 122082 122245 114064 122261 128709 119897 120267 115392 123622 118798 112471 125122 128127 123209 128123 105990 124066 122217 125298 122591 120162 117926 124512 133038 118233 126941 86484 117992 120201 110295 118677 109284 114730 121469 117754 123460 117147 124527 112623 118857 104355 113067 1_LPE (17:1) iSTD 117875 95595 126815 126577 136072 136885 113789 124405 126590 181717 135082 139774 113498 87835 111121 157698 112646 141124 144750 171667 166674 137455 142505 151252 150769 146152 150855 128958 160230 105751 106828 111243 142086 106583 107832 129227 104170 108942 117868 136176 72088 97315 87453 97172 151063 111392 113386 116703 115302 92914 124746 89698 115963 135825 123334 100119 101629 94565 116079 96088 127516 154748 144238 112157 124377 139380 137507 141373 121253 118956 108997 145305 138937 138350 144212 104470 127924 133486 103598 120719 121683 128466 131295 99394 110351 114994 139063 119491 114873 108463 112384 1_MAG (17:0/0:0/0:0) iSTD 323806 241426 296209 275065 321932 283895 244416 280137 274816 371948 335883 370483 312713 281062 288770 308885 253145 323999 308601 327970 335139 334135 331373 312605 384134 345424 369999 312620 339881 350172 357412 335599 396755 355338 338300 363337 258927 331548 388723 352672 226596 352699 259323 333365 414177 283213 340366 367150 396961 328368 345662 341009 338247 380707 336038 344409 340638 340528 346626 307102 353698 372572 391449 369574 303697 355849 353039 347678 340347 358672 332456 377482 385368 384968 373175 246798 359264 328849 306601 314314 311264 335412 341317 340716 362242 349198 352040 319558 319893 282012 303247 1_PC (12:0/13:0) iSTD 6786 6430 7724 6621 6673 7265 6497 7025 6720 7511 7268 7230 7181 6986 7208 7441 5869 7346 7263 6940 7405 7493 7511 7546 7955 8171 8202 7450 7840 7926 7139 7030 8081 6629 7618 7417 6324 6542 8334 9074 5424 7401 6463 6796 7823 6543 7787 7743 8683 7637 7060 7199 7685 7966 6979 7458 7579 6328 7299 7204 8299 8352 8172 8547 6924 7681 8009 7185 7664 7192 7428 8539 8182 8797 8018 5821 7062 7375 7692 7754 7370 7864 8363 7754 8224 7841 7534 7771 7416 7241 7461 1_PE (17:0/17:0) iSTD 153679 133928 150641 149927 147105 148399 121852 145196 140293 169579 158896 171201 160547 145276 155236 154121 133853 156512 158526 152384 162407 162848 165158 167593 175590 175541 174718 164642 162714 160192 165838 164404 158945 162074 161206 171710 142123 142786 160256 149801 116010 165975 131597 158879 169944 141861 168718 160264 172340 157088 152876 151427 157657 160971 155928 154899 150768 162323 161604 151952 161938 164629 166792 161664 155506 165078 164129 165214 162717 160608 159620 171895 170917 170235 170975 130645 161569 159930 156384 157833 161942 175828 166878 168356 158595 181475 166100 157232 161728 141419 159004 1_PG (17:0/17:0) iSTD 995541 682192 651346 812105 917206 709213 747433 913230 893534 1041521 988351 1032371 935082 769758 867995 871591 854282 990661 906982 864504 759147 1054409 973797 1016556 1098469 1099252 1079505 921790 1074508 761471 906540 1068948 1014502 1045903 976046 942166 838393 916412 1001590 953391 644170 953471 731240 920452 1063771 878697 1060660 919662 1030016 952284 956227 908235 892173 990693 965941 990122 901584 985929 970260 937406 1065947 1049678 966338 788415 958936 1046348 985575 1027971 915052 966139 923230 979198 986424 1010350 1013767 810927 996387 932199 927004 983367 977706 1018321 1008259 983449 806259 992190 1022579 920669 957154 731194 907205 1_SM (d18:1/17:0) iSTD 44800 36036 45283 43573 43633 43862 37592 42548 37936 48121 44372 47316 45428 43000 44031 44712 38062 47105 46906 43988 48113 47995 48014 45955 50292 49045 49287 46502 47768 44128 44794 41420 47933 42904 45418 44222 37510 40895 46062 48011 32222 46057 37307 43223 47961 38192 45039 47414 48346 45736 44189 43506 43554 48124 45782 43117 42779 45421 43361 41021 49571 50234 47708 48011 40401 47423 48996 47305 48598 44981 46794 50481 49205 47956 49119 33392 46994 45771 44455 45836 43402 44353 47242 46517 45303 45948 46159 42137 44254 41554 43130 Ceramide (d33:1) 1070 542 478 621 1335 377 1349 1277 588 1151 1311 1562 1312 531 668 1067 1133 1099 846 1399 686 1280 1095 915 1609 1907 1793 1512 1269 856 1158 448 1230 1366 892 1048 1050 1412 1259 1372 955 1323 1208 1114 1033 1236 1311 1210 1297 913 1257 1386 1396 1497 1031 1049 1232 1120 1209 674 934 1352 1210 641 1156 1208 1241 919 1348 833 1027 1262 1054 1612 1211 1110 775 1241 1255 1577 1246 1154 1286 1329 1183 1149 1505 1246 1016 890 510 FA (10:0) (capric acid) 1230 1625 1096 3118 1137 1697 1109 671 971 3874 1920 3317 4746 3268 3131 3623 1052 779 774 2632 1163 1641 1233 1670 1718 3458 3825 1855 1424 3035 779 632 3409 1172 1745 2906 1883 977 721 587 1431 1906 952 2784 3241 788 4254 1550 916 1461 984 1695 2410 955 1147 968 656 1253 929 1338 667 651 1735 1334 1560 892 1380 917 912 1417 589 632 912 733 1101 1242 967 620 790 776 836 1119 1070 1321 3613 1191 631 695 664 607 1229 FA (12:0) (lauric acid) 5479 6449 3431 4947 8760 4629 2732 2817 3158 12539 8168 9604 17296 12523 11648 17307 3168 4582 2470 5829 3286 6710 4809 3310 4801 10914 10403 6486 3713 5089 4398 1928 13922 4606 8564 3443 4004 936 1593 1529 2126 5937 1892 3654 3996 1467 5609 4578 2267 2407 5551 5903 4008 2638 1890 1679 1717 3192 2107 3032 2467 2645 5039 2847 3278 2340 1798 1573 1592 2937 1879 2467 3046 1679 1237 3677 1533 989 1880 1400 1407 2408 832 2098 12280 3121 2043 849 3214 1983 3288 FA (14:0) (myristic acid) 38487 32314 26363 32544 23439 30557 21497 20302 22924 61410 30510 34597 41926 32106 30591 39621 19747 25591 19357 38029 25854 29286 27369 31574 47614 42812 47457 41763 21832 23330 18903 12098 39475 26816 25212 23863 32225 8380 17387 14949 20095 32009 19572 18788 39862 7975 41148 25350 20314 15873 14677 46764 21382 17642 16482 14850 17378 22837 21989 16628 30086 10423 47303 25841 34974 17389 14357 19652 23705 32094 23723 11413 31212 9365 17780 30696 20817 13516 18026 13570 9757 29315 9693 23013 34671 25852 15820 13193 31150 11714 13575 FA (15:0) (pentadecylic acid) 14506 13064 12832 16423 8671 12676 9044 10878 13429 21165 13808 12327 14731 13167 10662 17830 8589 15297 10746 15001 11650 15704 14060 18318 33819 30367 22777 20229 13369 8734 6455 6996 11732 11188 11920 9003 10215 5233 9215 8430 8270 11941 11967 7078 15151 4263 10764 11935 10908 7862 9949 32491 9140 10099 11303 6972 7712 9320 10333 8500 10381 5701 13187 8564 10011 9914 7943 15318 7652 11905 21042 6671 13749 3985 10666 8262 7848 4805 5858 5658 6288 9035 5326 7554 13359 10393 9772 6717 11551 7844 6038 FA (16:0) (palmitic acid) 10692 30490 24511 18968 11148 40851 11446 9484 9989 11561 10095 9211 10026 26545 17058 11019 10543 11214 23747 9932 20230 13292 15889 14892 4702 12949 12168 11065 13226 9394 9481 9176 9591 8992 12251 9779 3200 9456 10134 10425 4403 13469 10281 9060 2185 8658 11768 2918 10083 9214 10626 14366 11317 11220 11993 9609 9226 13468 10212 11665 11068 11827 10509 20750 9101 13363 11609 16793 9450 9062 23389 11185 10848 9918 11377 8958 11328 9590 9854 9311 8547 9783 13154 12682 11396 11267 10137 10448 12331 17775 15368 FA (17:0) (margaric acid) 28685 26838 24853 26236 18877 21764 21113 24338 21455 45825 22564 20968 27324 22116 17173 29164 18367 27390 22987 24963 20982 25631 21659 31057 36680 34374 33440 35699 25428 19478 14373 17930 27199 20259 21672 21505 23683 13305 19915 23813 15532 22351 20199 16494 30305 12004 27102 20310 20606 14907 20528 32687 20146 34550 23436 18707 19129 19519 22574 16732 27912 20161 33324 20665 25450 23707 22455 24826 21578 25668 31640 22064 25365 17835 27879 21677 22077 19545 17466 18351 15112 25987 20435 19674 27306 24575 20563 17742 26123 25945 20708 FA (18:0) (stearic acid) 3840870 3496082 3547135 3556690 2371633 3143400 3139921 2824520 2985776 5212768 2848393 2815858 3854234 2926028 2192099 4031908 2798163 3524754 3021568 3581378 3025816 3563639 2844419 3860461 3400038 3146950 3805269 3750336 3308159 3092772 2117514 2583450 3895639 2946704 3511289 3354556 3692504 1920927 3150275 3909189 2589276 3140314 2258541 2643326 4344337 1993630 4047298 2761151 2664486 2214134 3167840 2733581 3246390 5851767 3443464 3138175 2572504 3055120 3106314 3043867 4185424 3103528 4826784 3162568 3246042 3308424 3771410 3589115 3290505 3447579 3047324 3681789 3692823 2764903 4061334 3022544 3522204 2795439 2537780 2753415 2064077 3901679 3253915 3192094 3651480 3619530 3073071 2809526 4615376 4100503 3349322 FA (18:1) (oleic acid) 62245 48184 42724 47702 35069 43577 34344 35443 36387 76561 37335 37221 64524 35270 28219 64720 35259 52435 37666 44474 33415 53230 35455 49093 107172 86427 63191 55770 40079 47464 38124 42075 57140 47423 51716 50112 51251 35625 57933 40215 37228 47753 39965 39879 70837 20595 56385 48610 45381 38916 49888 139563 55969 115946 63682 45527 42208 51587 47904 51548 58304 42770 82052 50285 62141 55142 50643 45519 47950 61664 91294 46973 61622 34007 56218 49095 53847 35985 37578 48032 36828 117466 43106 92141 59303 74742 49821 68976 81258 67428 44468 FA (18:2) (linoleic acid) 10325 10890 4116 5468 4420 4574 6296 4170 4689 6727 4090 5563 6695 3592 3091 4986 3124 5753 4015 3374 3113 5072 3553 4964 15014 9668 6236 6196 3803 5571 4476 4865 6846 5782 5595 5278 4393 6721 10082 4784 4904 7093 4245 3927 6290 2799 6177 5691 5397 3575 6498 16665 10030 8788 9911 8835 4973 5027 4481 6563 9751 7631 7415 5604 7396 4938 4782 8590 4678 6965 17650 4799 6922 6300 5786 5074 6170 4918 5440 9710 3680 10947 4893 30805 12973 7619 5481 18045 6854 11253 6535 FA (20:0) (arachidic acid) 48666 47528 45470 40908 25009 35992 40536 33957 37522 85882 32842 30869 47656 30781 24187 45716 36148 41777 34012 42642 37271 40350 34113 50812 44420 40982 48410 45493 42752 40071 23655 28169 47946 30866 38252 38758 43152 20858 34959 49321 29628 33959 26559 30975 56224 22460 53437 32445 32244 25131 38305 36981 38233 73962 38344 35177 31673 34738 39010 36422 48305 37637 62614 36798 38584 38071 44506 41542 37111 38013 45614 42590 40072 32722 48268 36429 39578 31242 28562 31667 21949 44858 34832 36501 41260 38378 35608 30739 53766 44313 34476 FA (20:1) (eicosenoic acid) 2089 2052 1613 2000 1368 1553 1386 1665 2230 2981 1672 742 3011 1521 1235 2095 1609 3049 1253 1720 1339 2259 2017 2386 7878 6320 3386 3083 2152 1752 1116 1848 2085 1893 2322 1972 1675 706 2381 1728 1392 1986 1790 1368 2752 1422 2484 2091 2706 1948 2104 7528 2526 3232 2817 1444 1322 2101 1517 1538 1759 1368 1978 1744 2270 1818 2176 1982 1748 2083 7397 1383 2083 1419 2470 1469 1504 1006 1373 1221 1164 2828 1632 1977 2184 2048 1774 2062 2792 1946 476 FA (22:0) (behenic acid) 9342 9705 8425 7870 5314 8456 7492 8014 7903 15048 7866 7025 10001 6480 6337 9502 7676 9532 7375 8169 7260 8829 7826 10577 12181 13597 12503 10016 9245 9903 4762 6157 9133 7227 7247 6326 7643 5114 7289 9151 5753 7433 8526 6534 10152 5580 10728 7750 7873 5926 7983 13223 7070 8577 8407 6628 6147 6420 6733 6477 8086 6538 9305 6619 6911 7706 6932 8171 6106 7336 14931 6327 6873 6039 8559 6412 6402 5798 6175 6070 5279 7474 4399 6703 8009 7863 7181 4912 7397 8402 6252 FA (22:1) (erucic acid) 10599 8923 7055 7655 12116 8457 7678 12036 9066 11571 13374 9067 14343 8957 10245 12999 5858 11031 8423 9732 8340 9148 8363 11725 15505 8665 11580 14853 7329 4743 6864 10706 8333 7332 6888 7090 4827 6039 43326 6733 6407 8634 9491 6526 7354 4432 9577 15916 13628 5178 11217 7783 8186 10052 8177 10322 7061 10089 13367 5564 10904 11036 9741 16019 11884 10303 9828 10816 10223 8045 13674 10856 10182 7430 9624 5968 7189 6705 10390 13030 17956 11155 8004 8046 10766 9184 8930 9214 10784 9032 7398 FA (24:0) (lignoceric acid) 12763 12168 11434 13863 5801 11097 5715 6839 14846 17933 15035 6978 14264 11540 6202 8891 12138 15562 12296 12615 13303 16391 13403 18992 23859 26990 22026 17445 16341 5508 4238 13067 12975 11411 9954 12508 10636 5027 7042 13623 5853 13507 16911 11119 17169 4745 16760 15367 13771 12873 14269 23129 12558 13692 14498 6031 5853 6060 6775 13494 6325 5502 12198 9916 11046 15012 12690 12758 6597 12388 33940 5743 6939 5971 15169 9514 12076 9285 5073 4298 5324 12222 5778 12419 13733 13190 13270 4723 13276 12747 7336 FA (26:0) (cerotic acid) 4804 5996 4842 4737 3422 4562 3328 4293 5386 8529 5638 4477 5484 4500 4234 4885 4122 6708 4414 4391 4624 6537 5119 6382 9928 11911 9773 6495 5340 3555 2724 4143 4615 3711 5777 4204 4504 3321 3995 4467 3578 5097 6641 4097 5726 3348 5821 5429 4595 4304 5011 8578 4067 4575 4929 3251 3613 4079 3697 4306 3666 3662 4800 4004 3985 4738 3809 4483 3855 4877 13026 4110 3948 4279 5785 3017 3718 2981 3503 3069 3363 4020 3663 3463 5446 4419 4510 3026 4841 5577 4547 FA (28:0) (montanic acid) 2449 2164 2411 1795 1600 1638 1730 1894 1851 2841 2257 1547 1913 1794 1415 2024 2129 2228 1831 1680 1894 2258 1731 2441 2713 3193 2818 2454 2400 1294 1426 1430 1920 1329 1862 2137 1904 1291 1691 1960 2127 1804 1854 1412 2064 1496 1199 2025 2112 1826 2115 2181 1769 1903 2108 1124 1359 1561 1672 1503 1244 1504 1058 1704 1162 1043 1538 1733 2574 1293 4264 1623 1439 2005 1938 1313 1776 1137 1698 1519 1511 1206 1622 1853 1967 1463 1629 1756 1902 1864 2109 PC (32:0) 1860 2657 2374 1763 2048 1729 1579 1446 2161 2574 2394 3046 1886 2120 1638 1940 1732 2396 2385 344 1123 2633 2005 2169 1861 1682 1996 2322 2195 2044 2317 2244 1397 1855 4327 2075 1222 5029 1904 1670 1367 2023 2365 1272 2653 2673 1779 2173 2477 1917 2857 1536 2814 2402 2309 2797 1380 1968 2207 3187 2608 2162 2757 2712 2190 2804 2584 1745 1890 3180 2615 2247 2511 1485 2074 2039 2907 1632 1866 2183 2589 13446 2515 3949 1034 2612 1225 1914 1547 5150 3628 PC (34:1) 6558 11160 13312 10043 10281 9480 9007 7420 10415 12744 14946 12746 10975 10130 9242 11423 10779 10970 10939 1647 3697 15000 7387 10431 7767 8086 8714 10647 10845 10833 10201 9640 8990 9249 18926 9345 7482 31929 10339 7777 8190 9031 9904 5632 12102 11896 8651 10669 9711 9301 18473 7266 14120 10759 11073 14832 6732 11372 14337 15422 13394 12778 13708 12176 10424 14438 13384 7130 8698 14571 14036 11369 11886 6595 9814 8924 11997 8365 10498 9412 14831 29492 12001 20674 4686 11241 5930 10357 8631 23301 19132 PC (34:2) 403 1420 2370 2227 2209 1615 1327 1377 1441 1893 2845 2728 2904 1454 1110 1291 1322 2071 2002 538 662 3256 1388 1418 1393 1414 2650 1386 1312 1446 1740 2009 1287 1851 1687 1078 2312 16842 1911 1499 2141 1313 2683 1176 1871 2437 1751 2100 2187 1228 11476 1663 1569 1921 3193 2170 1449 1804 2102 2242 2570 2417 1753 1420 1304 3114 2010 2332 1616 2243 2504 1505 2316 1293 1974 1293 1787 1714 1156 1238 1814 4252 1435 1988 1637 1189 510 3487 1725 7111 4548 PC (36:1) 1048 1796 2033 1311 1208 587 1069 1060 1420 1514 1871 1687 1382 1441 1274 1370 1548 1304 1350 415 659 1689 1328 1353 914 1107 1160 1619 1197 1243 1339 1119 1203 1276 2439 1172 1049 4419 1364 1121 1230 1102 1388 1081 1616 1518 1181 1511 555 1193 2333 557 1713 1457 1664 1587 1087 1401 1437 1628 1900 1534 1800 1507 1581 1734 1519 1196 1103 1561 1699 1223 1354 1154 1118 687 1323 1133 1306 1388 1570 4881 1511 2486 564 1689 959 1238 1417 3262 2260 PC (36:2) 583 1262 1351 1052 1520 969 696 817 1155 639 1713 1292 1396 980 765 1102 1050 1103 726 391 620 1231 450 616 974 748 1241 433 1006 1039 1327 758 896 1535 1617 708 1077 4897 1283 834 691 897 1216 442 390 1100 1109 1336 680 990 2697 945 438 1131 1192 1316 783 1078 1029 1601 1374 1244 923 1189 1036 1516 996 1188 1147 1184 1279 1089 810 449 1161 917 769 1196 1134 487 1042 3413 1350 1488 680 1077 737 1099 1180 4910 2118 PC (38:4) A 781 1620 1949 2033 1879 1412 1493 1599 1690 1644 2266 1685 1717 1895 1215 1893 718 2081 1900 569 889 2328 576 1804 1292 1143 1807 1339 1652 1692 1225 1734 1221 1503 2815 1561 1820 9138 1759 1485 1409 1408 1495 1024 1871 2136 1480 1456 1309 1369 3408 1455 1980 1112 2160 2335 1211 1672 1411 2847 2193 1614 2050 1795 1421 2984 1653 1059 1385 1874 2511 1602 1693 1015 1588 1377 2215 1338 1465 1248 2264 6925 1580 2705 599 1339 931 2429 1550 4600 3842 PE (p-40:6) or PE (o-40:7) 1127 1049 1464 1281 809 623 1167 1020 1250 1641 1095 1221 1012 1223 1003 1511 1307 1380 1660 304 478 1534 751 1625 1044 791 686 1343 1110 1381 1028 1276 1255 483 2571 1223 735 2099 1113 787 1046 1056 1131 1015 1693 1495 1357 639 900 1050 1931 564 1545 1363 1245 2017 572 1221 1390 2029 1689 1261 1861 1750 1662 1281 1564 620 1066 1193 1435 1546 1402 1103 1452 1256 1435 660 1254 1098 1726 1759 1106 2473 843 1089 473 557 792 1255 2298 SM (d34:1) 2082 2510 2370 2365 2595 1642 1866 1541 2087 2091 2341 2810 2401 2499 1425 2055 1703 2265 2602 504 705 3133 1946 2098 1785 1598 2142 1739 1911 1905 2132 2223 1353 1997 3164 1271 2453 16058 2194 2280 1786 1752 2290 1518 2310 2705 2037 2581 1647 1428 4734 1898 2366 2107 3482 3355 1815 2416 2374 3582 2817 3099 2515 2427 2372 4038 2985 2562 1942 2879 2625 1917 2805 1193 1709 1675 2095 1853 1756 1869 2793 9455 3281 3696 1328 1835 517 4442 2233 8245 4997 SM (d36:1) 2756 2166 2472 2174 2177 1666 1692 1792 2056 2371 2480 2627 2374 2140 1792 1911 2550 1941 2574 513 599 3031 1623 1879 1785 1919 1900 2247 2331 1981 1831 2256 1501 1441 3708 2353 1667 6034 2146 1757 1625 1330 1456 1131 2129 2803 1899 2107 1681 1714 3345 1307 2808 2034 1845 2909 1595 1882 2559 3503 2742 2382 2799 2670 2789 2590 2546 1894 1720 2471 2528 2131 2204 1319 1784 1999 2361 1689 1861 1813 2629 4156 2400 3608 1075 2144 1168 2054 1554 4214 4246 7.38_700.60 1137 713 350 832 867 869 948 1059 1037 622 1264 1079 1106 553 1156 1322 864 1214 962 1035 459 1252 883 1546 2593 2246 2075 1302 1081 698 807 1252 776 1072 1017 1072 794 779 1000 1035 756 833 1096 851 1430 693 1163 1147 1344 767 943 1731 932 830 1010 942 779 517 775 775 701 786 969 483 760 1010 894 1024 1020 681 2017 1098 1882 1045 1052 607 642 594 539 726 1455 844 610 1067 1139 862 1007 427 894 809 1003 8.07_702.62 1041 907 765 1023 1276 705 345 1159 1146 1868 1264 1020 1519 1065 1313 1765 1011 1610 814 1069 726 1464 1362 1354 2456 2986 2299 1889 1442 591 815 1321 1064 1242 681 541 848 1143 1548 1011 1014 1180 1508 796 2012 717 1577 1370 1044 1084 1134 1726 944 1250 457 849 535 1021 704 1007 1135 1185 1039 718 1207 1333 1067 1187 878 1275 3108 495 2178 1392 1311 689 836 1021 709 979 1272 1164 1034 1069 1298 304 1385 973 1023 1075 659 1.83_254.22 575 1557 1106 1026 935 764 683 1030 1426 1017 757 1282 1480 762 669 1506 1354 1740 892 1376 1484 2832 669 1082 8116 8810 2386 3400 1143 957 441 594 1315 1200 1211 1155 596 483 1552 667 1404 1654 1501 586 1588 441 1825 981 1776 1092 1435 17315 1572 867 2017 438 1278 952 1772 1488 782 1036 1042 1059 1430 1337 1035 735 967 1800 3926 650 1896 497 1476 1183 1248 649 533 520 673 885 1080 547 1571 1414 1262 773 1069 571 622 1.83_253.22 4711 6229 4845 5451 4463 7610 4955 4901 5592 9524 6792 3214 10586 4732 3674 10283 4732 10904 4116 4753 5406 12731 5681 8064 76171 53693 23213 19419 5497 3026 3015 3247 4982 5076 6449 5107 5076 1926 7180 3732 5702 6395 11263 3821 8479 2079 7304 10444 9047 7206 6363 125074 5442 6631 20767 3518 4634 6814 7388 5013 3948 3789 8059 7049 8494 6641 4990 3968 4183 5655 22741 2657 8935 2776 5946 4946 3519 2366 2663 2844 2894 6362 2447 4192 8777 6067 6060 3546 6374 3648 2817 4.83_762.58 983 952 1111 253 1268 922 283 926 462 1188 1698 1198 1126 531 621 1158 831 1018 1352 364 590 1369 1338 699 573 681 560 497 1374 1293 1189 1172 673 574 951 606 1076 3484 1263 1001 269 849 1365 676 1196 1367 1179 755 1093 515 2368 1104 1185 1175 1909 1549 452 1139 1567 658 846 1565 1019 1262 821 1371 1274 487 1152 790 1004 1498 1293 463 963 476 1460 727 874 986 870 5039 1724 1065 1041 1238 474 821 1143 3998 1866 5.51_790.62 1455 848 1493 1167 1230 972 1032 692 1150 1197 910 1707 1108 1158 864 1245 543 1013 1263 257 949 1803 988 998 1203 535 946 1254 1387 901 590 972 1031 521 1777 631 815 2886 1533 951 1071 1238 1147 985 601 1421 1204 1155 1220 1025 1505 628 1091 1081 1427 1871 1152 331 1238 1160 1572 1092 1853 1301 1534 1405 1438 655 908 1032 809 1125 1221 738 964 1401 1139 988 943 1396 687 781 1308 1537 475 818 650 1094 752 1444 2232 5.64_820.60 1350 2253 1092 1580 1796 910 1456 1392 1817 1067 2873 2165 1985 1907 1208 1913 1927 1136 2118 502 720 1830 1509 2161 1385 851 1689 1956 2041 1452 1401 1605 1521 1620 1438 1423 1318 2959 1310 637 1660 839 1504 1115 1176 1903 1640 1735 1165 1844 2980 1397 1958 2031 1445 1425 1440 2003 2523 1022 2441 1163 2390 1301 2008 2381 1694 1297 1796 1717 637 1762 2064 1151 1985 1626 1576 1552 1682 1344 1450 1840 1146 3300 906 1690 1036 1794 1699 3888 2158 5.80_844.61 703 916 1999 1540 1391 1230 971 995 886 1649 2041 2214 2032 1032 634 1082 828 1341 1671 516 720 2346 967 1427 1223 904 1975 1050 1147 1290 1319 1557 1024 1729 1409 890 1544 10132 1676 1338 1444 1141 1912 865 1134 1626 1162 1208 1296 1107 6284 1362 1031 1179 2383 1823 1588 1465 1733 1675 1863 1570 1033 1379 1219 2348 1704 1643 865 1436 1822 1182 1606 904 1592 1356 1351 1324 1224 1261 1542 3114 1081 1814 1497 1058 670 2320 1324 5300 3754 1.15_626.33 8260 5704 10880 5414 9240 4765 6864 10566 8930 210 7456 6892 5101 7880 4920 2689 8236 12195 13176 289 2297 12123 6991 4170 4865 6185 3529 4388 5960 5290 9228 9799 819 6948 9431 4416 2933 9892 13857 5311 4361 6863 7693 5452 232 3731 2124 6623 7268 13951 5709 8189 5196 6489 7165 15309 10753 9223 5931 7025 6838 3898 1559 12852 630 5962 3745 2387 8688 3099 12808 1970 4760 3157 2671 137 7109 3911 11044 7844 4148 4363 5683 11963 5263 5524 4754 5235 4560 6261 5175 0.59_329.09 691 1143 648 524 2021 1518 1829 932 498 1858 11564 782 4250 1491 2399 2967 7857 11351 2728 3016 2605 7832 2795 4933 10930 5108 1538 3162 4265 1408 1382 1932 2924 2741 1289 2015 4455 19423 3788 3012 6322 4195 1354 5476 11399 3071 3105 2614 2372 2229 2822 3014 3034 6477 14476 6057 3582 2048 2229 3695 3507 2493 6246 1877 1540 3814 5350 3323 13666 12462 3220 6689 3848 3947 3912 2682 2861 2620 3688 2256 2188 1052 1990 7240 4813 4210 13857 2856 3221 3179 1926 0.72_279.16 3454 3255 3324 2908 3434 2677 2413 4352 3877 4537 3022 1967 3555 1431 2076 3264 2228 2534 1734 3806 2174 3056 6405 2951 2813 2416 4519 4248 3316 1904 1942 1708 1734 5041 1718 1927 2026 1967 13623 2183 1792 2000 1585 3597 4182 2184 3250 2238 5023 1155 2286 2866 2596 2508 4511 1806 3205 1723 2133 2082 1231 2198 3538 1521 3011 3724 3631 3119 2750 3206 3875 2133 3059 1679 2967 1693 1646 1882 2798 1189 21600 2256 1962 1712 5019 2304 4521 2567 3265 4736 3563 0.79_421.23 2088 1806 1913 1896 1646 1727 2121 2159 2006 3095 1911 2650 3280 1352 1875 2972 2055 10865 1885 3296 1266 2822 4031 2271 2469 2500 2884 2954 2331 2066 1482 1732 2744 2204 2463 1714 22197 7428 3127 3478 1838 2617 1471 2107 3189 2137 1964 6091 1754 1964 3049 1951 2346 3795 2648 1591 2428 2699 1551 2570 2207 2612 5392 2457 2433 13993 2149 2469 2011 2658 7097 1973 2019 2210 2792 5316 2266 2162 2623 1885 1515 3067 3175 2949 4205 4161 4054 2749 2593 4225 3170 0.79_295.23 2536 3130 563 1281 1697 1438 2452 369 131 648 894 446 1493 73 1228 1378 842 1525 1020 333 2109 1016 1342 325 862 926 1161 631 1450 1707 208 377 1409 221 768 835 864 726 6765 424 339 2998 688 1883 358 742 2665 1122 760 314 2228 7122 2708 1136 825 229 1166 813 825 103 2804 3881 2756 665 2575 1661 1997 3443 332 493 4137 2815 201 2486 816 2332 2203 2324 3002 3221 1858 2610 2055 12171 1079 3077 962 3180 201 6594 317 0.79_626.33 6647 4871 3580 4731 3574 5264 5587 2355 3816 2990 4392 7709 13254 19124 10234 3956 3045 3043 2941 318 1041 3880 3555 5929 4735 6799 5446 3101 3003 5158 8505 3114 5801 5290 3415 1735 4700 1111 2149 1169 3164 10282 3942 6851 131 1059 7638 5601 9907 4616 1194 13532 4649 1049 1721 3825 3635 11924 4729 4738 3058 1286 1273 4717 2411 1356 517 594 3245 4583 2862 1484 4485 1386 1277 1873 1670 1242 4020 1476 557 2124 134 4225 6525 4621 809 460 4650 1016 1539 1.01_353.22 993 810 570 6904 712 781 1209 814 1155 1615 622 503 1468 674 491 1304 786 827 554 1100 770 1093 761 1212 1062 1048 863 994 707 734 675 516 850 598 743 827 790 512 1124 1409 1016 708 640 722 1150 931 691 603 782 827 1228 1098 699 1501 890 969 850 1254 862 1099 957 792 1754 1016 1214 1136 1271 1007 918 1303 868 1149 1255 898 885 1173 1218 687 552 637 555 873 689 769 1548 870 933 964 1234 812 1010 2.06_301.22 1511 1472 1413 1737 1867 1883 1347 1001 1337 1591 1728 1613 1463 1598 1230 1171 2915 1133 1210 1209 1651 1666 1030 1045 1584 1738 1671 2342 954 1079 962 1278 1023 1076 1157 995 1302 839 1191 1087 2078 1309 974 723 1747 935 1257 1300 1224 719 1040 925 1105 1464 6407 1295 1209 9436 1085 1242 601 1476 1845 1428 1105 958 842 787 1167 701 5467 1276 841 1090 678 2057 1059 811 1307 5368 1100 12660 1529 19723 2477 3991 950 4564 1398 6292 1025 2.22_301.22 1873 1237 1528 1697 4225 573 712 1263 1316 2136 1660 1588 995 1648 1588 1133 1533 1620 1711 1742 533 2342 1720 1510 3471 1541 1710 2071 757 735 744 1098 940 1226 1491 782 805 923 878 741 876 1462 1063 755 1559 585 1206 1060 444 1633 918 1042 912 1253 12573 621 1141 1052 780 829 988 1359 310 712 552 1057 549 986 1069 1099 931 996 838 758 775 1102 842 396 2346 705 788 1816 1858 27657 2239 1149 696 1279 1323 1381 931 2.22_267.23 2720 1810 2501 2039 2035 2380 2028 1608 2184 3319 1657 2293 3091 1976 2026 3275 1725 2958 1892 1924 2164 2158 2327 2572 13521 9251 4530 4308 1608 1403 1382 1242 2281 1744 1684 1677 1498 1314 1628 1477 1171 1907 1906 1630 1753 740 1834 2253 2305 1908 1373 16523 1373 1761 3134 1367 1373 2313 1973 1570 1227 1467 1987 1847 1919 1829 1239 1451 1500 1765 4270 1154 2242 1089 2045 1126 1160 1155 1209 1656 963 2710 1229 1850 2376 2098 2060 1684 2061 1447 1530 2.68_339.23 851 1388 703 41522 1036 1298 1310 1603 1586 3558 1129 2872 3113 1020 836 2096 1815 812 1065 1087 1570 3059 1352 1207 1297 1118 3269 1229 898 2892 2005 1372 3006 1263 1059 1038 592 1101 3171 1249 1291 1279 1254 2735 1904 811 3305 2643 995 2617 1728 2539 3175 1688 979 789 1326 1370 929 2144 2597 2976 3294 2540 2026 1426 1487 1126 1312 1368 1432 872 2053 2783 1439 1214 1399 2809 1548 1530 1328 1040 1536 1643 3349 1206 3357 1307 1414 1508 1836 2.75_466.31 1766 1916 830 869 1138 1155 1400 2035 2478 2350 2419 895 1810 1453 1482 2568 1491 3011 1018 2158 816 2346 1888 2176 4940 5615 19395 2590 1242 823 567 1921 941 1942 1364 1210 1358 1096 1762 1505 1407 1131 2906 841 1685 1291 2666 1927 2234 1388 1682 7962 1748 1617 2259 827 994 1415 1218 1660 1394 866 1942 1092 1077 1301 1387 1666 1295 3143 30412 1256 4012 1576 1447 1071 1135 827 746 757 1390 1236 987 1225 1675 1154 1694 1083 1387 1289 949 2.78_465.31 3812 4936 2384 3179 3446 3697 3493 5365 9444 5040 6810 2212 6228 4058 3038 7809 3127 7039 3803 4846 1715 8185 5179 7530 17004 18624 63046 8293 4469 2497 2011 5636 2647 6448 3950 4420 3075 2250 5341 4495 2699 2964 8129 2409 4733 2386 8495 6022 5804 4032 4136 23439 2722 4552 6338 2890 3256 3519 2907 3008 2970 2922 5257 2342 2914 4424 3574 4272 4151 9094 101897 4497 12406 4187 4308 1337 2448 2591 1897 1766 3192 2491 3040 2633 5908 4290 4080 2655 4196 4089 2732 2.87_415.31 8780 4133 4532 3952 5965 3523 3827 3145 2743 4038 3815 5005 5281 3659 4286 4239 3114 3992 3244 2841 2990 4154 3894 3839 5136 4244 4656 4070 4754 3339 4216 3685 3141 3788 2927 2908 2561 3011 2996 2486 1710 4385 3281 3794 4149 2219 29302 3722 4253 3028 3201 3788 3026 3962 2871 4164 4011 4500 3185 3886 8296 4919 6463 6165 6936 6307 5757 4399 6745 6253 5380 5957 5635 5531 5777 4838 6939 6329 7363 9346 7355 6654 6284 6639 5713 6770 3958 7063 6652 6873 6474 2.92_242.18 11501 3307 2660 4545 8794 3331 5809 5205 5270 12828 22737 7382 12832 21033 2800 7363 3769 10572 3582 11674 4024 16242 3162 19506 33045 9378 20132 49436 2762 6936 9249 4310 3777 2736 2469 2786 3965 3024 8501 5059 3930 4403 3697 4357 3288 2321 3189 7106 5086 1088 2919 2587 4467 3585 3850 2806 4647 3210 3389 2935 5456 2499 14887 5453 4812 5398 5727 8153 5957 7826 8355 6490 3207 4009 6553 2470 6248 2754 4559 4819 9662 3741 2000 2382 4741 3546 5807 4575 5418 3661 2104 3.04_242.18 15971 5019 3670 5706 10227 3617 8165 6288 6771 16903 28083 10723 17818 26001 4009 9828 5001 13545 4256 15236 5384 20116 4135 23593 40480 11741 25917 64542 5095 10445 13646 6533 4208 3126 2865 3388 5425 3361 10676 8165 5854 4309 5838 5111 3664 2850 4314 8021 6223 1823 4382 3176 6695 5033 4625 4204 5339 4226 5022 3926 7214 2510 21679 7154 6466 6617 8501 8815 8291 10971 11274 8559 3699 6009 7870 3632 9669 4040 5666 6416 12859 5373 3054 3873 6591 5348 6332 6054 6678 4010 4106 3.06_367.25 11736 155719 9005 13371 13459 9280 13539 13277 3226 2701 13850 13076 12047 12002 13542 13697 12938 12171 12519 12099 11300 2898 13374 14385 14019 12807 14996 13808 13423 2903 13172 3461 13322 12253 4451 14736 11723 13181 15421 13347 12635 14441 12925 3241 12554 12150 11878 15140 12516 14474 13660 12145 12746 13377 13398 13036 13875 13449 11643 13938 13271 13643 13056 10821 2306 14736 3201 13652 12818 12635 13029 13462 2148 13607 14308 11053 2942 3323 13625 36381 12687 12315 12941 13629 14295 13580 12915 59401 13540 15400 14064 3.21_382.24 743 1184 1104 777 676 583 795 565 774 1590 944 1193 1438 957 3078 1111 685 914 1140 1122 1383 1004 633 909 1457 843 1485 921 686 852 744 921 979 1458 3417 901 804 540 918 940 731 764 827 1269 1160 497 935 2567 2192 512 1430 2071 1116 1353 925 1327 2149 915 719 674 1076 1133 1131 749 704 1686 1014 1320 1618 866 1063 1126 1188 668 1267 803 1894 803 1021 637 775 1160 873 1253 1187 1199 968 13871 2163 990 923 4.51_885.55 657 1007 1149 1206 1311 386 282 1091 1371 1483 1550 1316 1427 1141 1081 1174 946 1087 1209 385 522 1392 1067 1071 1046 1100 390 1100 1147 1091 1115 977 1283 1078 1594 1239 679 5541 1192 448 1098 1037 1203 965 1011 1122 1133 447 984 387 2551 442 1176 1048 1935 1722 356 1262 1331 1517 1622 1588 1480 1236 1397 1809 1545 514 636 1187 1194 1215 495 745 1072 1036 1251 1025 826 1033 1689 2623 1050 1989 403 1187 450 1203 558 2727 2340 5.26_981.02 12247 582239 6107 4359 11901 6739 13103 3591 3168 15162 10994 16282 15639 8514 8746 13877 13887 14438 9132 14919 8881 13677 9745 11752 11533 14146 26054 12681 13342 3055 11583 15224 3806 16877 3785 15465 3480 11484 14274 13271 1977 11035 13089 14846 17178 3340 14725 14092 11401 9493 12459 2684 2202 12923 12009 4788 14539 12026 14342 11072 14480 15362 16038 6498 17848 11086 14080 11516 14395 14245 12595 14128 13053 10833 14476 17745 14517 15046 14439 13792 13995 15590 10800 13539 13921 14044 12828 15091 14539 9327 9597 5.55_1177.78 2737 16827 14781 2601 1614 1715 981 2834 1033 2222 524 2016 704 1458 14763 4245 1149 16595 795 2688 2227 1060 478 19397 2991 3509 2959 2294 17513 1596 2785 1236 1405 30755 784 2461 1553 385 3231 1813 1174 3594 3124 1068 2421 680 3596 30092 2618 3452 4328 2687 27403 2119 2940 1238 4769 28444 3490 343 3110 4615 41701 34328 2624 40846 1951 4930 4182 1659 37738 710 1384 40855 3485 2412 2143 1490 3482 38080 2966 1690 3607 2410 35188 34893 2803 2419 4559 4157 1584 5.57_793.58 305 745 1152 462 552 1117 484 652 571 1258 1348 1127 688 726 630 1141 638 353 748 411 530 942 714 631 1050 565 492 594 1180 815 589 1248 748 548 621 1013 735 2716 1284 994 456 1029 1184 909 428 987 984 1077 1053 1087 1136 772 1582 857 900 1416 627 920 520 1615 1280 1199 911 1550 744 1557 1617 580 984 988 1468 1003 1150 858 408 1105 705 1098 1019 511 1116 6549 1121 2401 538 1126 345 1070 365 2613 795 5.64_819.60 1378 2137 1681 1974 1993 4774 4048 2311 1871 2121 1996 1952 923 5448 1330 5254 1631 1550 1212 992 1937 7086 1774 2006 4315 4360 1095 1366 1026 5795 1195 2126 849 1365 2126 2040 2009 16486 1220 2055 4057 967 5537 547 6138 2151 1069 2037 1853 1984 4194 3712 2789 5710 1322 2249 2013 2029 7712 1278 2879 6007 7007 6206 1916 973 7414 1577 1095 1255 2100 2187 6014 1286 1233 1754 1589 4406 1601 2613 2854 15573 2685 2897 2186 2324 3110 1656 4446 2137 2968 5.65_900.59 790 318 1381 1442 1037 1021 1012 244 1212 1337 1420 1351 1083 437 1045 1031 1226 1151 1459 181 453 1388 789 1105 397 374 515 1342 1287 1012 1213 1042 617 1244 1629 1021 677 2975 1219 485 1078 364 381 634 1029 1585 608 387 946 877 1853 438 1456 1099 1262 1430 709 1093 1454 1582 1517 1218 1242 1413 1127 1530 1406 429 407 1458 1574 1090 1172 782 587 1111 1228 545 1187 1004 1894 2721 1229 2009 664 1133 641 1180 445 2069 2018 6.86_871.69 1029 922 1035 1286 688 725 619 1055 750 561 1718 1652 1135 830 1063 881 1043 1188 1022 253 597 1437 875 1001 654 606 1513 630 1178 823 897 1069 675 843 990 612 1252 6224 983 1306 884 516 1613 714 1326 793 1074 1148 874 730 1919 827 771 1099 1529 477 602 813 1025 1454 1259 1329 984 879 1323 1839 1423 1180 1157 1044 1169 1021 1310 643 654 883 684 1391 875 860 1282 3439 1591 1522 389 982 861 2390 1247 3547 1799 7.58_668.66 3608 9317 5331 7048 3375 4840 5301 6710 7446 9662 8813 2698 3343 3136 2775 5568 2998 7137 4594 3372 3146 4078 4877 8485 4735 6124 8303 4956 5313 3152 2257 3621 2572 2361 2376 4176 2821 2168 2602 3007 2667 1899 1983 3074 1794 2712 1941 1912 2435 1516 2755 2405 2465 2408 4433 2136 2311 2826 2364 2098 1971 2814 3922 3111 3070 3048 2491 2321 2192 2280 2704 1693 4095 2333 3376 1609 2201 1451 1729 1734 5117 1885 2300 38689 3508 2608 4770 2312 3696 3606 2402 9.41_805.98 3950 3641 2286 3788 4159 2592 5062 5533 5356 5762 4135 5080 5704 3105 3054 4968 88045 4994 2962 6098 4876 4774 3725 3773 4828 4289 5485 4316 6516 4546 4646 5018 5596 5385 4485 5264 5351 4166 5145 4803 5057 3719 5018 5876 5230 5716 5399 5570 4610 3274 4538 4605 4953 4181 3938 5327 5491 4112 4234 3860 5501 5950 5711 2532 6403 3756 5912 3865 4851 5036 3762 5341 4433 4079 5224 6959 5842 7665 5138 4377 5085 5602 4252 6609 7389 4329 4982 4525 4235 3418 3738 9.48_981.02 16520 10843 6371 12848 13943 8184 13796 16322 16067 16163 12777 14976 18368 9766 10098 14496 297275 16920 8921 17503 15444 14341 10140 10906 13910 14359 15298 14029 16038 13666 13703 17313 17252 17274 13663 16219 16766 11189 17102 18562 15817 13159 17575 17069 16476 18326 17685 14342 13379 11645 15504 15159 14730 14244 14571 15823 17328 13479 14649 11895 18596 16923 16333 7686 18421 13943 16486 12397 15318 16621 11836 16571 13332 14125 16150 25945 17088 24363 15964 14798 17373 18601 11558 17719 16917 14306 14316 14904 14285 10793 11696 10.43_115.92 1927 32051 44446 12975 10654 35106 12971 1225 9645 1829 9283 10504 3717 2777 23232 2363 876 10308 1933 1956 5076 1394 2089 2212 1203 8699 10295 9745 2046 2071 10969 2304 2167 12702 2918 2307 11870 2895 3665 1875 11141 1723 1289 9690 11946 9695 945 908 3536 2619 2740 2015 2833 10615 2633 565 2060 12662 13349 2149 7602 12148 2597 33029 1144 13264 2610 13629 11671 2459 2946 13002 8887 2846 8717 11880 10952 11922 3208 11108 9448 1600 2938 10900 11207 11418 1795 2056 1102 1207 5517 10.97_391.29 8379 102582 19275 85416 7706 102187 79073 6821 75417 7257 77384 8165 9395 91123 88517 80925 70871 7094 96074 7543 8280 83924 83805 12274 4330 5504 77343 5671 80560 5191 73010 7678 71085 5565 80691 8530 11486 98692 7745 5426 7153 8340 72923 6418 6924 71079 7375 78062 6813 9586 78131 7246 77431 9059 86385 80103 4567 81657 6560 82166 73284 79514 7457 5049 10315 8933 78599 83484 7185 7510 92669 9637 9300 9157 5269 8274 79695 5073 7510 74633 75590 76568 82178 83562 6321 8605 5772 77762 81062 110244 94748 0.61_291.07 475 706 377 854 300 415 394 579 157 414 2167 1034 594 162 179 195 3609 332 597 421 293 1190 1003 671 361 763 392 182 506 4267 336 1303 469 5180 383 1174 289 547 455 1822 683 236 390 470 3023 1064 612 1136 638 480 577 420 334 1146 596 674 254 561 295 638 17013 224 2271 193 432 204 426 371 309 1501 1268 486 529 2135 290 3638 1430 612 190 591 417 770 46 1221 533 32807 416 205 6373 360 5.82_880.59 3117 962 3506 791 1762 1429 1379 3178 2509 2253 844 644 1100 494 690 2925 3286 2896 236 464 3960 2488 939 497 773 451 656 1724 641 993 1686 170 783 3706 1001 594 1597 1996 2382 840 852 1289 983 258 1780 1219 722 1036 2358 3309 1004 1205 3201 2729 3888 2336 1992 1819 1779 1966 1657 507 3135 193 2670 2569 1355 2049 545 1517 1266 1370 2157 2096 130 2770 1819 2801 2656 1257 2264 3363 2439 945 762 2438 2557 1312 2514 2060 0.57_141.02 3011 11968 391 7023 2422 2094 9856 8336 1721 12196 1371 10890 12140 1566 830 1407 10750 9431 9865 8380 8993 11946 9264 9114 11303 10803 10559 371 12852 8874 11789 2577 1443 11773 8722 1512 1306 1663 856 7856 658 2449 9746 8015 865 41350 10484 627 8602 8047 8626 10337 3580 1447 10856 11090 893 1754 1291 11768 2002 10540 9429 818 2262 11281 11957 11687 10492 8079 1753 2179 2500 11607 7874 12361 8176 10327 11031 10909 11555 529 1482 10653 10082 2276 11966 2211 10393 2.95_243.18 2650 595 649 954 1146 1123 988 208 187 2130 3462 1577 1795 3613 378 1520 523 1627 458 2487 585 3054 623 3435 6250 1680 2680 9035 664 1508 1084 789 284 493 396 425 1134 306 1157 752 689 1317 818 918 785 535 308 629 959 157 792 576 1002 723 785 575 928 242 341 319 1046 144 2736 675 1377 1379 664 1320 545 1741 1200 1318 445 716 1430 861 1056 788 1372 1268 1237 897 600 873 1194 562 757 1094 846 461 0.64_307.16 944 238 396 408 512 1074 730 684 448 481 450 435 1780 1058 330 650 338 509 227 1710 401 569 528 564 331 110 284 640 642 490 309 202 367 7000 747 512 585 536 12452 454 433 277 1200 346 223 314 3846 598 411 494 600 895 851 765 237 549 780 753 461 143 434 365 484 848 416 675 576 253 241 400 402 535 412 877 504 4402 386 370 231 765 1146 568 3216 526 872 486 475 5.19_805.98 3421 166311 2680 2438 3836 3381 3995 3921 4547 3644 4239 4118 2387 3391 4125 4208 4215 2893 4815 3173 2579 2523 2719 2738 4466 3879 3838 3912 4158 4040 4579 3225 4914 3359 4682 3697 3534 4088 3610 4532 3233 4354 4117 4553 4406 3306 3607 3161 3717 5311 3847 3055 3605 5347 4649 3764 4298 2881 4484 5040 5683 2743 4649 3069 4879 2180 3020 3956 2485 3457 4199 3381 4793 5363 4354 5057 4365 3596 4397 5188 3758 4187 3618 4384 3455 4050 3052 3111 2137 1.06_626.33 1065 1906 1229 404 2206 640 366 3242 1344 1943 483 1571 2093 1525 641 2206 2201 3437 286 936 3750 646 1184 1107 1533 847 752 2315 727 2220 3271 339 1937 2521 1388 1202 3127 1958 1353 1635 2311 662 2034 1079 726 1078 663 1862 1711 1284 1260 2186 2402 1013 2564 2619 1709 2121 676 1025 967 223 2189 1257 870 2651 658 1489 585 1366 1364 804 2122 1204 2769 1040 1305 1602 1602 775 1857 1290 455 1354 1445 1506 767 5.50_749.53 680 805 615 749 1084 1243 942 1580 990 1158 738 830 877 866 3547 1156 1053 1189 922 1196 1017 1182 1106 1496 1071 10855 1513 1758 1052 3034 881 1217 808 952 1267 1099 593 990 897 1036 1024 904 916 858 1022 944 1008 897 979 1190 5473 1012 1286 1177 1077 1179 1072 1061 620 1088 902 854 832 1549 1297 795 884 1231 830 719 1050 909 937 1160 2013 1001 1073 753 1184 778 825 751 5.23_120.04 497 68071 306 743 1025 383 824 975 1043 695 784 407 1198 824 564 889 504 437 168 805 472 834 640 752 520 609 381 662 801 656 1236 987 1296 996 924 291 540 326 549 624 314 534 510 742 481 444 618 475 368 619 1057 1157 702 709 460 1307 736 903 877 1050 1418 563 580 689 662 736 504 1317 270 463 866 811 514 393 771 586 1236 752 829 908 291 985 0.62_179.07 208 890 458 553 648 247 318 493 556 570 728 580 749 1256 486 454 482 208 1417 1275 401 905 329 465 848 263 578 317 232 467 465 938 398 390 242 203 347 7783 13730 557 10794 723 360 500 1480 382 1883 536 7390 3986 366 234 1285 686 377 460 643 429 1301 290 564 58 436 147 734 108 395 376 182 234 584 178 489 250 211 772 668 547 191 672 108 0.68_223.13 1209 495 422 1494 680 2273 1543 1502 2958 7048 665 6371 4811 8860 7202 4523 549 531 143 1942 2847 591 300 2058 4130 4491 7690 3553 256 468 289 4197 331 569 578 201 249 488 323 329 271 188 328 7521 520 611 425 219 297 189 62 574 91 112 222 362 420 464 444 1233 615 4686 545 403 324 539 198 595 449 266 232 1603 120 303 189 656 299 432 256 305 477 644 569 183 265 73 5.31_805.99 3258 29966 1301 1572 4482 3250 4095 2926 2584 3869 3741 3811 2572 2049 3800 8625 647 4008 3601 3479 3350 3134 4545 2827 3913 4095 4156 2414 4179 4026 3749 2899 4138 2424 4121 4269 2786 4061 2647 4040 4233 4419 4025 3630 4720 3533 2786 3876 3669 4252 5.21_281.25 818 8413 1271 1265 916 1654 759 1162 752 763 1694 1301 846 831 1012 1274 574 1605 996 853 1276 1637 1128 1222 982 945 750 1316 1326 1223 1260 815 1298 809 1173 721 866 1621 1414 1498 1453 1065 979 9.48_966.00 2087 1056 1123 2067 3121 3370 2673 55358 2675 2647 2643 1992 2277 2855 2284 2824 2592 1931 2352 2309 2485 3221 3466 2309 2406 3129 3105 2488 2932 2434 3785 2474 1934 2419 2210 2670 2576 2461 2400 0.78_627.33 957 4791 7029 1041 1260 988 2439 588 1635 3364 1653 1534 601 1567 1015 1209 1023 1254 701 601 865 203 175 497 233 2007 2283 1920 349 0.66_311.22 1197 813 645 495 535 719 1173 601 701 1466 594 1387 698 751 1388 888 513 810 497 1535 493 1781 1015 596 920 832 1026 980 2030 1015 5.23_955.97 26489 223 214 555 544 519 257 334 497 414 278 355 334 218 474 278 422 628 637 975 252 249 277 401 348 2290 659 490 342 569 297 289 322 5.21_966.00 196309 2483 2447 1667 3524 2924 2017 3203 2580 1884 2709 2523 2907 2986 2201 3579 3288 1805 2560 2499 2311 3107 3006 2502 2476 2909 1.75_313.22 457 108 263 306 318 242 119 1756 191 255 157 452 8516 394 466 198 244 444 974 418 10280 562 413 1.65_313.22 262 113 319 2106 384 163 241 198 191 7227 691 433 244 284 290 336 10747 242 1.12_666.06 437 231 126 468 230 1135 638 500 292 142 940 157 145 217 506 263 264 249 1014 287 27957 0.53_345.02 398 187 154 163 133 142 566 393 119 234 8000 166 370 166 242 5409 173 5.21_1169.97 24932 151 351 260 330 383 534 316 494 495 485 461 442 582 220 5.21_212.07 190 29311 194 164 178 136 196 220 396 182 193 197 315 154 10.84_498.95 5346 6374 4817 5670 5114 5774 6017 4854 6450 5129 5305 5237 5409 5.21_1019.95_5.21_1079.98 34490 480 181 218 271 151 219 1.51_387.08 164 252 3214 151 148 205 67047 3530 147 0.54_251.08 250 19097 239 142 111 6615 6723 43639 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention_times quantified m/z PubChem ID KEGG ID InChI Key Species 1_Ceramide (d18:1/17:0) iSTD 6.06 586.4984 ICWGMOFDULMCFL-QKSCFGQVSA-N [M+Cl]-_[M+Hac-H]- 1_CUDA iSTD 0.6 339.2657 HPTJABJPZMULFH-UHFFFAOYSA-N [M-H]- 1_FA (16:0)-d3 iSTD 2.45 258.2523 IPCSVZSSVZVIGE-FIBGUPNXSA-N [M-H]- 1_LPC (17:0) iSTD 1.86 568.3628 SRRQPVVYXBTRQK-XMMPIXPASA-N [M+Hac-H]- 1_LPE (17:1) iSTD 1.35 464.279 LNJNONCNASQZOB-HEDKFQSOSA-N [M-H]- 1_MAG (17:0/0:0/0:0) iSTD 3.05 403.3076 SVUQHVRAGMNPLW-UHFFFAOYSA-N [M+Hac-H]- 1_PC (12:0/13:0) iSTD 3.55 694.4665 FCTBVSCBBWKZML-WJOKGBTCSA-N [M+Hac-H]- 1_PE (17:0/17:0) iSTD 6.37 718.5402 YSFFAUPDXKTJMR-DIPNUNPCSA-N [M-H]- 1_PG (17:0/17:0) iSTD 5.08 749.535 ZBVHXVKEMAIWQQ-QPPIDDCLSA-N [M-H]- 1_SM (d18:1/17:0) iSTD 5.17 775.5975 YMQZQHIESOAPQH-JXGHDCMNSA-N [M+Hac-H]- Ceramide (d33:1) 5.37 558.4655 QBFXCLDNTKBAPQ-STSAHMJASA-N [M+Cl]- FA (10:0) (capric acid) 0.72 171.1391 GHVNFZFCNZKVNT-UHFFFAOYSA-N [M-H]- FA (12:0) (lauric acid) 1.02 199.1705 POULHZVOKOAJMA-UHFFFAOYSA-N [M-H]- FA (14:0) (myristic acid) 1.6 227.2019 TUNFSRHWOTWDNC-UHFFFAOYSA-N [M-H]- FA (15:0) (pentadecylic acid) 2 241.2175 WQEPLUUGTLDZJY-UHFFFAOYSA-N [M-H]- FA (16:0) (palmitic acid) 2.33 255.2331 IPCSVZSSVZVIGE-UHFFFAOYSA-N [M-H]- FA (17:0) (margaric acid) 2.92 269.2488 KEMQGTRYUADPNZ-UHFFFAOYSA-N [M-H]- FA (18:0) (stearic acid) 3.23 283.2652 QIQXTHQIDYTFRH-UHFFFAOYSA-N [M-H]- FA (18:1) (oleic acid) 2.68 281.2489 ZQPPMHVWECSIRJ-KTKRTIGZSA-N [M-H]- FA (18:2) (linoleic acid) 2.02 279.233 JBYXPOFIGCOSSB-XBLVEGMJSA-N [M-H]- FA (20:0) (arachidic acid) 3.81 311.2959 VKOBVWXKNCXXDE-UHFFFAOYSA-N [M-H]- FA (20:1) (eicosenoic acid) 3.31 309.28 BITHHVVYSMSWAG-KTKRTIGZSA-N [M-H]- FA (22:0) (behenic acid) 4.48 339.3271 UKMSUNONTOPOIO-UHFFFAOYSA-N [M-H]- FA (22:1) (erucic acid) 3.86 337.3114 DPUOLQHDNGRHBS-KTKRTIGZSA-N [M-H]- FA (24:0) (lignoceric acid) 5.21 367.3583 QZZGJDVWLFXDLK-UHFFFAOYSA-N [M-H]- FA (26:0) (cerotic acid) 6 395.3896 XMHIUKTWLZUKEX-UHFFFAOYSA-N [M-H]- FA (28:0) (montanic acid) 6.79 423.421 UTOPWMOLSKOLTQ-UHFFFAOYSA-N [M-H]- PC (32:0) 5.58 792.5756 KILNVBDSWZSGLL-KXQOOQHDSA-N [M+Hac-H]- PC (34:1) 5.65 818.5917 WTJKGGKOPKCXLL-VYOBOKEXSA-N [M+Hac-H]- PC (34:2) 5.15 816.5759 JLPULHDHAOZNQI-ZTIMHPMXSA-N [M+Hac-H]- PC (36:1) 6.31 846.6228 ATHVAWFAEPLPPQ-VRDBWYNSSA-N [M+Hac-H]- PC (36:2) 5.71 844.6049 SNKAWJBJQDLSFF-NVKMUCNASA-N [M+Hac-H]- PC (38:4) A 5.7 868.6074 PSVRFUPOQYJOOZ-QNPWAGBNSA-N [M+Hac-H]- PE (p-40:6) or PE (o-40:7) 5.92 774.5436 FIJFPUAJUDAZEY-MNDXXDKYSA-N [M-H]- SM (d34:1) 4.83 761.5817 RWKUXQNLWDTSLO-GWQJGLRPSA-N [M+Hac-H]- SM (d36:1) 5.51 789.6127 LKQLRGMMMAHREN-YJFXYUILSA-N [M+Hac-H]- 7.38_700.60 7.38 700.601 [M-H]- 8.07_702.62 8.07 702.615 [M-H]- 1.83_254.22 1.83 254.2208 [M-H]- 1.83_253.22 1.83 253.2176 [M-H]- 4.83_762.58 4.83 762.5847 [M-H]- 5.51_790.62 5.51 790.6163 [M-H]- 5.64_820.60 5.64 820.5996 [M-H]- 5.80_844.61 5.8 844.6072 [M-H]- 1.15_626.33 1.15 626.3316 [M-H]- 0.59_329.09 0.59 329.0854 [M-H]- 0.72_279.16 0.72 279.1636 [M-H]- 0.79_421.23 0.79 421.2255 [M-H]- 0.79_295.23 0.79 295.2278 [M-H]- 0.79_626.33 0.79 626.3307 [M-H]- 1.01_353.22 1.01 353.2157 [M-H]- 2.06_301.22 2.06 301.2173 [M-H]- 2.22_301.22 2.22 301.2171 [M-H]- 2.22_267.23 2.22 267.233 [M-H]- 2.68_339.23 2.68 339.2323 [M-H]- 2.75_466.31 2.75 466.3104 [M-H]- 2.78_465.31 2.78 465.3054 [M-H]- 2.87_415.31 2.87 415.3071 [M-H]- 2.92_242.18 2.92 242.1764 [M-H]- 3.04_242.18 3.04 242.1764 [M-H]- 3.06_367.25 3.06 367.245 [M-H]- 3.21_382.24 3.21 382.244 [M-H]- 4.51_885.55 4.51 885.5493 [M-H]- 5.26_981.02 5.26 981.0187 [M-H]- 5.55_1177.78 5.55 1177.7825 [M-H]- 5.57_793.58 5.57 793.5793 [M-H]- 5.64_819.60 5.64 819.5967 [M-H]- 5.65_900.59 5.65 900.5938 [M-H]- 6.86_871.69 6.86 871.6907 [M-H]- 7.58_668.66 7.58 668.6561 [M-H]- 9.41_805.98 9.41 805.9849 [M-H]- 9.48_981.02 9.48 981.0191 [M-H]- 10.43_115.92 10.43 115.9207 [M-H]- 10.97_391.29 10.97 391.289 [M-H]- 0.61_291.07 0.61 291.0698 [M-H]- 5.82_880.59 5.82 880.592 [M-H]- 0.57_141.02 0.57 141.0168 [M-H]- 2.95_243.18 2.95 243.1799 [M-H]- 0.64_307.16 0.64 307.1587 [M-H]- 5.19_805.98 5.19 805.9848 [M-H]- 1.06_626.33 1.06 626.3302 [M-H]- 5.50_749.53 5.5 749.5325 [M-H]- 5.23_120.04 5.23 120.0404 [M-H]- 0.62_179.07 0.62 179.0714 [M-H]- 0.68_223.13 0.68 223.1342 [M-H]- 5.31_805.99 5.31 805.9852 [M-H]- 5.21_281.25 5.21 281.2476 [M-H]- 9.48_966.00 9.48 965.9999 [M-H]- 0.78_627.33 0.78 627.334 [M-H]- 0.66_311.22 0.66 311.2218 [M-H]- 5.23_955.97 5.23 955.9722 [M-H]- 5.21_966.00 5.21 966.0012 [M-H]- 1.75_313.22 1.75 313.2175 [M-H]- 1.65_313.22 1.65 313.2186 [M-H]- 1.12_666.06 1.12 666.0612 [M-H]- 0.53_345.02 0.53 345.0164 [M-H]- 5.21_1169.97 5.21 1169.9727 [M-H]- 5.21_212.07 5.21 212.0747 [M-H]- 10.84_498.95 10.84 498.9518 [M-H]- 5.21_1019.95_5.21_1079.98 5.21 1019.9503 [M-H]-_[M+Hac-H]- 1.51_387.08 1.51 387.0825 [M-H]- 0.54_251.08 0.54 251.0829 [M-H]- METABOLITES_END #END