#METABOLOMICS WORKBENCH Havefars_20250203_032417 DATATRACK_ID:5591 STUDY_ID:ST003703 ANALYSIS_ID:AN006076 PROJECT_ID:PR002298 VERSION 1 CREATED_ON February 4, 2025, 1:06 am #PROJECT PR:PROJECT_TITLE NAD Depletion in Skeletal Muscle does not Compromise Muscle Function or PR:PROJECT_TITLE Accelerate Aging PR:PROJECT_SUMMARY NAD is a ubiquitous electron carrier essential for energy metabolism and the PR:PROJECT_SUMMARY posttranslational modification of numerous regulatory proteins. Perturbation of PR:PROJECT_SUMMARY NAD metabolism is considered detrimental to health, with NAD depletion commonly PR:PROJECT_SUMMARY thought to promote aging. However, the extent to which cellular NAD PR:PROJECT_SUMMARY concentration can be decreased without deleterious repercussions is unclear. We PR:PROJECT_SUMMARY generated a mouse model where nicotinamide phosphoribosyltransferase PR:PROJECT_SUMMARY (NAMPT)-mediated NAD+ biosynthesis is disrupted in adult skeletal muscle. The PR:PROJECT_SUMMARY resulting 85% decrease in muscle NAD+ abundance was associated with preserved PR:PROJECT_SUMMARY tissue integrity and functionality, as demonstrated by its unchanged morphology, PR:PROJECT_SUMMARY contractility, and exercise tolerance. This lack of defects was corroborated by PR:PROJECT_SUMMARY intact mitochondrial respiratory capacity and unaffected muscle transcriptomic PR:PROJECT_SUMMARY and proteomic profiles. Furthermore, lifelong NAD depletion did not accelerate PR:PROJECT_SUMMARY muscle aging or impair whole-body metabolism. Collectively, these findings PR:PROJECT_SUMMARY indicate that NAD depletion does not contribute to age related declines in PR:PROJECT_SUMMARY skeletal muscle function. This submission contains lipidomics data. PR:INSTITUTE University of Copenhagen PR:DEPARTMENT Novo Nordisk Foundation Center for Basic Metabolic Research PR:LABORATORY TREEBAK GROUP PR:LAST_NAME Treebak PR:FIRST_NAME Jonas Thue PR:ADDRESS Blegdamsvej 3B, Mærsk Tårnet, 7. sal 2200 København N. PR:EMAIL jttreebak@sund.ku.dk PR:PHONE +4524805398 #STUDY ST:STUDY_TITLE NAD Depletion in Skeletal Muscle does not Compromise Muscle Function or ST:STUDY_TITLE Accelerate Aging ST:STUDY_SUMMARY NAD is a ubiquitous electron carrier essential for energy metabolism and the ST:STUDY_SUMMARY posttranslational modification of numerous regulatory proteins. Perturbation of ST:STUDY_SUMMARY NAD metabolism is considered detrimental to health, with NAD depletion commonly ST:STUDY_SUMMARY thought to promote aging. However, the extent to which cellular NAD ST:STUDY_SUMMARY concentration can be decreased without deleterious repercussions is unclear. We ST:STUDY_SUMMARY generated a mouse model where nicotinamide phosphoribosyltransferase ST:STUDY_SUMMARY (NAMPT)-mediated NAD+ biosynthesis is disrupted in adult skeletal muscle. The ST:STUDY_SUMMARY resulting 85% decrease in muscle NAD+ abundance was associated with preserved ST:STUDY_SUMMARY tissue integrity and functionality, as demonstrated by its unchanged morphology, ST:STUDY_SUMMARY contractility, and exercise tolerance. This lack of defects was corroborated by ST:STUDY_SUMMARY intact mitochondrial respiratory capacity and unaffected muscle transcriptomic ST:STUDY_SUMMARY and proteomic profiles. Furthermore, lifelong NAD depletion did not accelerate ST:STUDY_SUMMARY muscle aging or impair whole-body metabolism. Collectively, these findings ST:STUDY_SUMMARY indicate that NAD depletion does not contribute to agerelated declines in ST:STUDY_SUMMARY skeletal muscle function. ST:INSTITUTE University of Copenhagen ST:LAST_NAME Treebak ST:FIRST_NAME Jonas Thue ST:ADDRESS Blegdamsvej 3B, Mærsk Tårnet, 7. sal 2200 København N. ST:EMAIL jttreebak@sund.ku.dk ST:PHONE +4524805398 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN skeletal muscle-specific Nampt knockout #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS 1 iSMNKO _1 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_1.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_1.mzml SUBJECT_SAMPLE_FACTORS 2 iSMNKO _2 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_2.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_2.mzml SUBJECT_SAMPLE_FACTORS 3 iSMNKO _3 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_3.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_3.mzml SUBJECT_SAMPLE_FACTORS 4 iSMNKO _4 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_4.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_4.mzml SUBJECT_SAMPLE_FACTORS 5 iSMNKO _5 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_5.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_5.mzml SUBJECT_SAMPLE_FACTORS 6 iSMNKO _6 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_6.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_6.mzml SUBJECT_SAMPLE_FACTORS 7 iSMNKO _7 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_7.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_7.mzml SUBJECT_SAMPLE_FACTORS 8 iSMNKO _8 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_8.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_8.mzml SUBJECT_SAMPLE_FACTORS 9 iSMNKO _9 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_9.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_9.mzml SUBJECT_SAMPLE_FACTORS 10 iSMNKO _10 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_10.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_10.mzml SUBJECT_SAMPLE_FACTORS 11 iSMNKO _11 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_11.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_11.mzml SUBJECT_SAMPLE_FACTORS 12 iSMNKO _12 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_12.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_12.mzml SUBJECT_SAMPLE_FACTORS 13 iSMNKO _13 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_13.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_13.mzml SUBJECT_SAMPLE_FACTORS 14 iSMNKO _14 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_14.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_14.mzml SUBJECT_SAMPLE_FACTORS 15 iSMNKO _15 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_15.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_15.mzml SUBJECT_SAMPLE_FACTORS 16 iSMNKO _16 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_16.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_16.mzml SUBJECT_SAMPLE_FACTORS 17 iSMNKO _17 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_17.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_17.mzml SUBJECT_SAMPLE_FACTORS 18 iSMNKO _18 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_18.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_18.mzml SUBJECT_SAMPLE_FACTORS 19 iSMNKO _19 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_19.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_19.mzml SUBJECT_SAMPLE_FACTORS 20 iSMNKO _20 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_20.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_20.mzml SUBJECT_SAMPLE_FACTORS 21 iSMNKO _21 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_21.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_21.mzml SUBJECT_SAMPLE_FACTORS 22 iSMNKO _22 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_22.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_22.mzml SUBJECT_SAMPLE_FACTORS 23 iSMNKO _23 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_23.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_23.mzml SUBJECT_SAMPLE_FACTORS 24 iSMNKO _24 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_24.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_24.mzml SUBJECT_SAMPLE_FACTORS 25 iSMNKO _25 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_25.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_25.mzml SUBJECT_SAMPLE_FACTORS 26 iSMNKO _26 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_26.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_26.mzml SUBJECT_SAMPLE_FACTORS 27 iSMNKO _27 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_27.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_27.mzml SUBJECT_SAMPLE_FACTORS 28 iSMNKO _28 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_28.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_28.mzml SUBJECT_SAMPLE_FACTORS 29 iSMNKO _29 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_29.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_29.mzml SUBJECT_SAMPLE_FACTORS 30 iSMNKO _30 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_30.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_30.mzml SUBJECT_SAMPLE_FACTORS 31 iSMNKO _31 Sample source:Muscle | Genotype:wt | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_31.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_31.mzml SUBJECT_SAMPLE_FACTORS 32 iSMNKO _32 Sample source:Muscle | Genotype:wt | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_32.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_32.mzml SUBJECT_SAMPLE_FACTORS 33 iSMNKO _33 Sample source:Muscle | Genotype:ko | Treatment:sed RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_33.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_33.mzml SUBJECT_SAMPLE_FACTORS 34 iSMNKO _34 Sample source:Muscle | Genotype:ko | Treatment:run RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_34.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_34.mzml SUBJECT_SAMPLE_FACTORS QC01 iSMNKO _QC01 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC01.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC01.mzml SUBJECT_SAMPLE_FACTORS QC02 iSMNKO _QC02 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC02.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC02.mzml SUBJECT_SAMPLE_FACTORS QC03 iSMNKO _QC03 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC03.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC03.mzml SUBJECT_SAMPLE_FACTORS QC04 iSMNKO _QC04 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC04.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC04.mzml SUBJECT_SAMPLE_FACTORS QC05 iSMNKO _QC05 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC05.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC05.mzml SUBJECT_SAMPLE_FACTORS QC06 iSMNKO _QC06 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC06.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC06.mzml SUBJECT_SAMPLE_FACTORS QC07 iSMNKO _QC07 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC07.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC07.mzml SUBJECT_SAMPLE_FACTORS QC08 iSMNKO _QC08 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC08.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC08.mzml SUBJECT_SAMPLE_FACTORS QC09 iSMNKO _QC09 Sample source:QC | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_QC09.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_QC09.mzml SUBJECT_SAMPLE_FACTORS MSMS01 iSMNKO _MSMS01 Sample source:Muscle | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_MSMS01.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_MSMS01.mzml SUBJECT_SAMPLE_FACTORS MSMS02 iSMNKO _MSMS02 Sample source:Muscle | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_MSMS02.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_MSMS02.mzml SUBJECT_SAMPLE_FACTORS MSMS03 iSMNKO _MSMS03 Sample source:Muscle | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_MSMS03.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_MSMS03.mzml SUBJECT_SAMPLE_FACTORS MSMS04 iSMNKO _MSMS04 Sample source:Muscle | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_MSMS04.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_MSMS04.mzml SUBJECT_SAMPLE_FACTORS MSMS05 iSMNKO _MSMS05 Sample source:Muscle | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_MSMS05.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_MSMS05.mzml SUBJECT_SAMPLE_FACTORS MSMS06 iSMNKO _MSMS06 Sample source:Muscle | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_MSMS06.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_MSMS06.mzml SUBJECT_SAMPLE_FACTORS Blank01 iSMNKO _Blank01 Sample source:Blank | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_Blank01.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_Blank01.mzml SUBJECT_SAMPLE_FACTORS Blank02 iSMNKO _Blank02 Sample source:Blank | Genotype:- | Treatment:- RAW_FILE_NAME_LIPIDPOS=iSMNKO_lipid_pos_Blank02.mzml; RAW_FILE_NAME_LIPIDNEG=iSMNKO_lipid_neg_Blank02.mzml #COLLECTION CO:COLLECTION_SUMMARY All animal experiments were performed following the European directive CO:COLLECTION_SUMMARY 2010/63/EU of the European Parliament and the Council of the protection of CO:COLLECTION_SUMMARY animals used for scientific purposes, approved by the Danish Animal Experiments CO:COLLECTION_SUMMARY Inspectorate (license numbers: 2015-15-0201-00796, 2018-15-0201-01493, CO:COLLECTION_SUMMARY 2020-15-0201-00764). Previously generated homozygous Nampt-floxed carrying mice CO:COLLECTION_SUMMARY (Nampttm1Jtree) were crossed with animals heterozygous for the inducible human CO:COLLECTION_SUMMARY α-skeletal actin promoter-driven MCM Cre (HSACreMCM), so that the target CO:COLLECTION_SUMMARY transgenic strain HSACreMCM-Nampttm1Jtree was obtained after crossing with CO:COLLECTION_SUMMARY Nampttm1Jtree. After induction, Cre-/+ mice were knockouts (i.e., iSMNKO), while CO:COLLECTION_SUMMARY the Cre-/- littermates were used as controls. All animals used in the CO:COLLECTION_SUMMARY experiments were on a C57BL/6JBomTac background (Taconic, Denmark). Both iSMNKO CO:COLLECTION_SUMMARY and control animals at the age of 9-15 weeks were dosed orally with 2 mg/day of CO:COLLECTION_SUMMARY tamoxifen (Sigma-Aldrich T5648) suspended in corn oil (Sigma-Aldrich C8267) for CO:COLLECTION_SUMMARY three consecutive days. All animals were housed in standard conditions with CO:COLLECTION_SUMMARY controlled temperature (22 ± 1ºC) and a 12 h light-dark cycle and received CO:COLLECTION_SUMMARY water and chow diet (Altromin 1310 or equivalent SAFE DS D30) ad libitum. CO:COLLECTION_SUMMARY Experiments were performed on male 16-25-week-old mice unless stated otherwise CO:COLLECTION_SUMMARY Briefly, SOL and EDL muscles were obtained from 23-week-old (12 weeks after CO:COLLECTION_SUMMARY tamoxifen) control and mutant animals anaesthetized with an intraperitoneal CO:COLLECTION_SUMMARY injection of Avertin (2,2,2-Tribromoehtanol and 2- methyl-2-butanol (Sigma CO:COLLECTION_SUMMARY Aldrich #T48402 and #152463))Mitochondria isolation Mitochondrial fraction was CO:COLLECTION_SUMMARY isolated from muscle tissue with nagarse digestion and differential CO:COLLECTION_SUMMARY centrifugation, as previously described46. Briefly, 100 mg of the freshly CO:COLLECTION_SUMMARY dissected muscle tissue was homogenized after crude mechanical and enzymatic CO:COLLECTION_SUMMARY digestion. Followed by two centrifugation steps, the mitochondria-enriched CO:COLLECTION_SUMMARY pellet was washed, resuspended, and its protein content was determined with the CO:COLLECTION_SUMMARY Bradford method (BioRad #5000205). After the final centrifugation, the CO:COLLECTION_SUMMARY mitochondrial pellet was either snap-frozen in liquid nitrogen or suspended in CO:COLLECTION_SUMMARY an appropriate assay buffer. When a large quantity of the mitochondrial material CO:COLLECTION_SUMMARY was required (more than 250 µg), isolation was performed on up to 1 g of muscle CO:COLLECTION_SUMMARY tissue per isolation round, with the according upscaling of the reagents’ CO:COLLECTION_SUMMARY volumes. CO:SAMPLE_TYPE Biopsy #TREATMENT TR:TREATMENT_SUMMARY Acutely exercised animals were used for several experiments in the current TR:TREATMENT_SUMMARY study. In preparation for those experiments, mice were familiarized with TR:TREATMENT_SUMMARY treadmill running for 3 days (day 1: 5 min, no running; day 2: 5 min, belt speed TR:TREATMENT_SUMMARY 6 m/min, 5 min at 10 m/min, no electric grid stimulation; day 3: 2 min at 6 TR:TREATMENT_SUMMARY m/min, 3 min at 10 m/min, 2 min from 10 to 16 m/min, 3 min at 16 m/min, electric TR:TREATMENT_SUMMARY grid at 1 Hz, 0.1 mA). Animals were then used for experiments 2 days after TR:TREATMENT_SUMMARY acclimation. The treadmill belt inclination was set to 10º. The treadmill used TR:TREATMENT_SUMMARY was Exer 3/6 Treadmill (Columbus Instruments, USA). The exercise tolerance test TR:TREATMENT_SUMMARY was performed on non-fasted animals roughly in the middle of the light phase at TR:TREATMENT_SUMMARY ZT 6. The running protocol included a warm-up stage (5 min at 6 m/min, 5 min at TR:TREATMENT_SUMMARY 10 m/min, 3 min at 12 m/min, 3 min at 14 m/min) and a test stage (speed TR:TREATMENT_SUMMARY increases by 2 m/min every 3rd min). The treadmill belt inclination was set to TR:TREATMENT_SUMMARY 10º, and the electric grid stimulation was at 3 Hz and 1.5 mA. A mouse was TR:TREATMENT_SUMMARY deemed fatigued when it did not resume running after three consecutive stimuli TR:TREATMENT_SUMMARY (contact with the electric grid or a gentle nudge). After running, the animals TR:TREATMENT_SUMMARY were returned to their home cages, and sometimes their tail blood was drawn for TR:TREATMENT_SUMMARY direct lactate (Lactate Pro 2, Arkray, Japan) and glucose (Contour XT, Bayer, TR:TREATMENT_SUMMARY Germany) checks. Moderate-intensity running exercise consisted of a brief TR:TREATMENT_SUMMARY warm-up (2 min at 6 m/min, 2 min at 10 m/min, 1 min from 10 to 16 m/min) and a TR:TREATMENT_SUMMARY 30 min long bout (10 min at 16 m/min followed by 20 min at 18 m/min). The TR:TREATMENT_SUMMARY treadmill belt inclination was set to 10º, and the electric grid stimulation TR:TREATMENT_SUMMARY was at 3 Hz and 0.5-1.0 mA. In TSE indirect calorimetry after an acute exercise TR:TREATMENT_SUMMARY bout experiment, as well as in the glucose oxidation experiment, mice ran a TR:TREATMENT_SUMMARY 1-hour-long moderate-intensity exercise bout, which consisted of a warm-up (2 TR:TREATMENT_SUMMARY min at 6 m/min, 2 min at 10 m/min, 1 min from 10 to 16 m/min) and a 55 min long TR:TREATMENT_SUMMARY bout at 16 m/min, with other settings as described above. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Lipids were extracted from the muscle mitochondrial fraction (isolated as SP:SAMPLEPREP_SUMMARY described above) using Folch extraction with 8-12 replicates from each SP:SAMPLEPREP_SUMMARY experimental group at each time point. Prior to tissue lysis, Splash mix (Merck) SP:SAMPLEPREP_SUMMARY was added to the extraction solvent, and tissue samples (except for plasma) were SP:SAMPLEPREP_SUMMARY lysed by bead beating in a FastPrep-24 homogenizer. After centrifugation and SP:SAMPLEPREP_SUMMARY phase separation, the apolar and polar phases were transferred to separate SP:SAMPLEPREP_SUMMARY tubes, and the apolar phase was dried under N₂. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um) CH:SOLVENT_A Acetonitrile/water (60:40), 10 mM ammonium formate, 0.1% formic acid CH:SOLVENT_B Isopropanol/acetonitrile (90:10), 10 mM ammonium formate, 0.1% formic acid CH:FLOW_GRADIENT from 0 to 0.5 min, 40–43% B from 0.5 to 0.7 min, 43‐65% B from 0.7 to 0.8 CH:FLOW_GRADIENT min, 65-70% B from 0.8 to 2.3 min, 70-99% B from 2.3 to 6 min, 99% B from 6-6.8 CH:FLOW_GRADIENT min, 99-40% B from 6.8-7 min before equilibration for 3 min with the initial CH:FLOW_GRADIENT conditions CH:FLOW_RATE 400 ul/min CH:COLUMN_TEMPERATURE 55 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF fleX MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Lipidomics: Data were acquired in MS-only mode, while MS/MS spectra were MS:MS_COMMENTS obtained exclusively from a pooled sample for annotation. Scan range: 50-1700 MS:MS_COMMENTS CID energy: 40V All data was converted. mzML format using ProteoWizard. Data was MS:MS_COMMENTS annotated in MS-Dial (v. 4.9) against the incorporated lipid-blast database with MS:MS_COMMENTS an MS1/MS2 mass tolerance of 0.005/0.01 Da and a minimum identification score of MS:MS_COMMENTS 70%. The annotated compounds were exported to PCDL manager B.08.00 (Agilent MS:MS_COMMENTS Technologies) to create a database for area extraction in Profinder 10.0 MS:MS_COMMENTS (Agilent Technologies). Features with signals less than 5 times those in blanks MS:MS_COMMENTS or missing in more than 20% of QC samples were removed and signals were QC MS:MS_COMMENTS corrected #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Intensity MS_METABOLITE_DATA_START Samples iSMNKO _1 iSMNKO _2 iSMNKO _3 iSMNKO _4 iSMNKO _5 iSMNKO _6 iSMNKO _7 iSMNKO _8 iSMNKO _9 iSMNKO _10 iSMNKO _11 iSMNKO _12 iSMNKO _13 iSMNKO _14 iSMNKO _15 iSMNKO _16 iSMNKO _17 iSMNKO _18 iSMNKO _19 iSMNKO _20 iSMNKO _21 iSMNKO _22 iSMNKO _23 iSMNKO _24 iSMNKO _25 iSMNKO _26 iSMNKO _27 iSMNKO _28 iSMNKO _29 iSMNKO _30 iSMNKO _31 iSMNKO _32 iSMNKO _33 iSMNKO _34 iSMNKO _QC01 iSMNKO _QC02 iSMNKO _QC03 iSMNKO _QC04 iSMNKO _QC05 iSMNKO _QC06 iSMNKO _QC07 iSMNKO _QC08 iSMNKO _QC09 iSMNKO _Blank01 iSMNKO _Blank02 Factors Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:run Sample source:Muscle | Genotype:wt | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:sed Sample source:Muscle | Genotype:ko | Treatment:run Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:QC | Genotype:- | Treatment:- Sample source:Blank | Genotype:- | Treatment:- Sample source:Blank | Genotype:- | Treatment:- [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 12238 8073 10768 9252 6186 9542 0 10879 10632 10740 9759 8889 8601 11832 10303 11804 15678 14413 7349 7227 0 6136 7037 0 11268 12194 10736 15588 7049 9988 7155 8678 9197 6354 10699 11310 8012 8041 10713 11931 10147 8616 11830 0 0 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 21078 15821 8745 9003 7750 7472 9517 6571 12076 4558 2495 3692 5821 5495 6433 7387 55146 12187 4735 3066 3302 5056 0 6010 0 9983 0 0 4258 5111 6182 4889 5230 4155 7809 6270 9422 8959 8320 9293 10254 8009 12854 2802 2802 11-Oxo-androsterone glucuronide 14748 19532 16662 15243 18227 16538 22780 19932 15467 19702 19395 19946 15404 22701 16992 16998 19596 21262 15778 19091 17965 17110 16839 22437 24344 15374 16013 11486 18648 16250 12072 21195 16696 20190 15316 14240 13067 15277 19999 17491 18423 17687 18205 10031 10031 11-Oxohexadecanoic acid 13914 10299 3855 10104 8851 9511 13404 10460 8558 10010 11819 9186 9146 9432 9587 10641 0 11825 10332 12083 6551 9957 8130 10983 10815 9787 10822 9588 8428 10612 8548 9438 11173 10698 12278 10362 9905 10833 10664 10369 10182 12037 10963 2912 2912 16-hydroxyhexadecanoic acid 10398 15018 11442 9282 8436 8711 8184 11782 11646 11615 0 7167 8714 6567 0 5449 0 12304 10969 9103 6566 7400 5442 5529 9384 7815 12294 6589 5844 7915 7907 6301 9145 7383 7890 7804 8780 7644 9584 10150 8942 7846 10623 3841 3841 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside 32113 31957 28701 29401 23990 26559 18439 51601 46146 32929 25207 26525 28486 41270 28226 21122 23582 47191 37017 22144 23558 30000 24647 19239 23041 23445 27136 37410 13912 20775 28224 28360 22999 18198 33591 41368 35777 34335 33583 38702 39066 47046 44023 13497 13497 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-myo-inositol) 16455670 18007298 17713394 15539891 17022744 17706308 14666771 18017276 14525111 13885486 15113931 19659384 18089244 17989422 17267740 19764848 15473699 17251928 14171975 15488418 16204141 13699992 15300035 17368362 17124184 15320843 17253574 16878602 14628435 15972632 17596368 16635719 17538752 20355046 14915967 15274582 15612001 13894093 15524180 16123602 16699403 14590412 19188574 0 0 2-(5-Oxovaleryl)phosphatidylcholine 67057 29173 64189 70871 61995 66435 66279 88556 67896 43260 41256 42006 86640 91870 78632 122010 158350 165448 74982 85377 39113 60083 65891 65510 45723 80647 82870 49256 59136 124255 77482 126915 73320 51201 69459 77342 82585 89959 79038 84822 94198 103416 97867 0 0 2-Dodecylbenzenesulfonic acid 571066 343641 216803 237155 205791 199600 251428 159061 251015 109117 126130 64278 133682 144731 175931 202578 1943646 353637 104582 84658 67701 106821 45994 106440 158806 222939 119739 71385 67145 98796 117005 103478 104649 73371 175329 176907 169429 184687 188423 206132 192382 233440 263632 37086 37086 2-hydroxyhexadecanoic acid 8225 9236 6636 8128 6208 9068 9814 9406 13883 11239 7387 6866 6484 7920 7129 10316 8736 7700 10465 8579 7043 5609 6795 10893 7039 5802 0 3904 9107 7783 7809 6152 5343 7826 5706 8451 8926 6014 5636 6161 6907 0 11468 8237 8237 2-Stearyl citrate 10889 9245 5982 6960 6877 6888 9588 0 42872 7583 0 5640 0 0 0 0 8463 7357 7280 5654 15390 5402 6053 13805 16019 9406 0 5823 4576 8809 8315 4781 8917 5354 6672 6866 4845 8159 12964 14522 13169 11050 5370 3648 3648 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 16149 14874 16110 14137 11674 12735 12768 15675 16333 15146 16368 14007 12329 11991 14933 11441 19430 21083 19101 12736 10026 11744 13221 10347 11642 11206 14935 12450 7244 8641 10434 13985 14457 11712 0 13713 13449 15099 13138 15726 10414 12834 13583 10466 10466 3a,7a,12a-Trihydroxy-5b-cholestan-26-al 13991 14077 0 0 8843 0 8454 11378 14830 0 10291 13109 11037 9046 7817 0 18173 0 0 8885 8226 10381 9803 17162 24561 15201 16230 13426 7378 12558 0 10626 9085 8412 15578 11991 13648 12586 12932 11920 11672 12606 16287 3613 3613 3-Demethylubiquinone-9 66796 112914 69472 80279 75012 97098 56752 68963 86758 93924 131866 68161 63859 46564 101370 82509 74775 81161 50413 49691 51674 41206 60215 50212 57908 65694 69249 77950 41997 62753 44704 47354 54620 60156 61511 67225 62572 62549 64220 61380 63049 61015 51300 0 0 3-O-Sulfogalactosylceramide (d18:1/20:0) 400180 130421 552506 395701 571760 215779 394838 348463 175651 269050 412244 392639 780133 478135 924617 595523 467194 548786 213539 302345 324535 273474 357635 416417 988199 391167 326578 422410 702118 424367 0 705420 358943 0 336154 353718 397827 462145 405093 487574 459732 458041 526829 0 0 3-Oxostearic acid 19722 17138 12188 11460 9571 11976 11858 12393 12399 10477 11708 10665 11022 11201 10097 11400 12145 18143 12244 11273 6352 8228 10113 8549 11854 11990 12377 7367 8231 9405 9671 12690 12713 11097 9623 10259 10336 9449 12751 12602 12761 13921 11494 4067 4067 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 11335 10916 13550 10753 10192 11148 9772 8171 9046 9754 7899 10967 8266 7987 8986 8445 7961 7385 9806 8231 12078 12004 10083 15725 11819 9315 7821 8236 9614 9270 9798 10683 9732 12285 9548 10663 8224 10365 9527 12028 11060 10352 13215 6953 6953 5,8,11-EICOSATRIYNOIC ACID 31133 48280 14372 10865 9400 10566 14165 13747 15953 11919 11015 8706 9816 32493 12467 35498 243041 12030 24041 26482 8910 17693 9406 18843 19263 51247 17253 16042 12012 40745 14176 11027 11958 11855 22954 25492 20091 27349 23342 25762 23116 23533 23801 0 0 5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol 0 10909 0 0 10582 10270 9356 0 10101 12314 15940 14677 12017 0 20258 0 16316 0 15844 17040 14058 19791 13563 12436 13443 18493 27486 29303 19279 22367 0 19002 12959 15732 13795 14716 12005 14205 12168 0 15342 0 12089 0 0 8beta-Angeloyloxy-15-hydroxy-1alpha,10R-dimethoxy-3-oxo-11(13)-germacren-12,6alpha-olide 4655 0 4731 5031 5375 5016 0 5411 9955 9248 7906 5266 0 11446 0 3592 5015 4824 5598 9289 13998 5771 13666 5471 0 3285 3469 0 10856 5155 5215 10869 5069 0 9426 4705 5113 7785 7726 10384 4048 0 0 0 0 9-Hydroxy-7-megastigmen-3-one glucoside 6346 6152 4465 0 0 0 0 0 10302 0 0 4328 5393 0 8191 0 0 5992 43593 0 8514 0 9298 0 20080 4343 0 5047 0 12309 0 0 7800 0 16845 16472 16123 14319 16135 17116 17939 23763 26599 0 0 Acetaldehyde butyl phenethyl acetal 11892 12598 10293 10330 8685 0 9413 14356 13343 10871 9333 9537 10622 15251 8146 11337 10458 15014 15670 8756 7519 8477 10003 8256 0 10610 10639 9202 0 8136 10955 10762 0 0 19059 20956 20911 19872 20981 20067 17810 18752 17104 0 0 Acorusnol 162856 90769 117456 111177 78628 75921 64762 154159 173282 155384 104805 82769 118525 146662 180177 74392 192086 253091 129463 95733 69183 69610 96790 73253 122737 93469 134484 157375 62594 91203 94996 136077 105615 81308 95870 94810 92293 69554 83696 67032 72081 90228 78380 56566 56566 Annoglaxin 60497 43874 37674 46097 54560 32464 54524 39306 46670 35120 36614 35979 45947 37018 41593 35034 44940 40602 47434 46581 52304 51740 82345 58471 328688 45740 36950 47684 33171 54423 45881 39851 51259 29960 596287 638023 703513 737026 789076 863231 983646 1059798 1081840 11056 11056 Annoreticuin 22431 21729 25481 34429 20051 17184 25000 18616 19231 19799 17206 21363 18835 21886 17523 0 22198 0 21077 20408 22728 18761 26669 20993 43321 16352 19435 19414 14711 21898 30414 15635 23460 17199 153691 163546 179441 192101 188057 230817 255322 259644 270936 5746 5746 Antibiotic X 14889C 10447 9212 0 8252 5855 6971 7296 0 10569 6699 5903 9634 10238 0 5353 0 7637 0 6122 6807 8079 7227 7743 16251 19786 9604 6846 7759 5970 8991 8864 0 8691 5408 41830 44644 44787 45067 55497 58024 57082 68453 76996 0 0 Araliacerebroside 191953 166309 194386 177202 185813 205757 174274 140950 260429 205635 198431 0 164044 112277 169769 93509 120193 0 152788 220056 0 152535 0 130062 210023 149033 159872 220091 221300 173356 159699 186235 190513 120037 186673 216031 188440 217423 147418 124288 157108 131321 0 0 0 Artemether 119326 83837 101466 86451 72167 65133 55166 127317 151164 141483 104747 63238 111874 119991 123229 71608 200583 165030 110391 84817 69492 66441 87454 72785 102903 76022 106663 119397 57194 85840 83457 118523 85876 72977 73071 74078 87182 71569 66665 66861 67487 73888 80488 61690 61690 Avenestergenin A1 47960 20917 47400 43695 66722 99275 95587 88619 45649 25252 37198 63774 85909 71368 56988 78365 80517 112400 117213 98505 35722 60593 83889 78921 59484 70225 74220 30190 75062 89594 81410 115214 77028 66138 82327 81684 90539 93143 98233 104401 99370 97523 104024 0 0 beta-Solamarine 35581 58822 40793 44550 35541 58803 35909 42929 42426 50159 65287 19535 29183 23087 35964 44016 42414 31421 33299 25381 18370 29141 23792 21315 43476 30566 42536 32223 30443 38005 37102 28862 27204 28953 34936 33072 36692 39100 30407 36305 35575 39275 36725 0 0 C10-LAS (TENTATIVE) 110343 72125 27897 29195 29883 29749 34363 33505 32648 19034 0 12090 23880 25774 15235 31900 390036 48189 16837 0 13308 17993 7315 15362 18106 29109 14838 8716 8505 12305 20680 10266 0 0 90421 89019 87228 89578 91786 80843 90307 82502 79976 0 0 C11-LAS (STANDARD MIX) 435446 244139 157134 162207 150006 143545 172189 109309 155259 76790 82031 47576 91097 98194 114149 143451 1756156 255670 84646 54481 41746 58948 30587 69766 106049 150917 69318 0 48586 68149 48948 47892 72747 53961 90881 87351 87048 91489 94307 103396 107904 118763 123169 25221 25221 Cardiolipin 18:2 (d5)(is) 67192 60953 64616 76420 81559 60708 82425 85975 64890 73876 73211 72864 54297 61925 58138 67763 59216 70866 91219 69986 66834 72114 74066 77029 88478 57031 64051 50678 74617 60339 75454 74708 70989 66407 67570 72161 73560 69317 73693 77134 75439 68461 70406 159808 159808 CDP-DG(16:0/18:1(11Z)) 10229 4859 5686 6605 3583 4514 0 0 6854 3766 6163 4975 6789 0 6940 11995 6180 6877 4443 0 3203 5118 5078 4599 4231 6676 7153 2523 1361 5239 0 0 0 2426 0 0 0 4291 5412 5786 6533 6976 6367 0 0 Ceanothine D 79298 45651 25907 22178 19349 21277 34793 22833 35328 10417 15264 12163 18630 19137 19683 23628 129330 40376 23221 18831 14254 19058 7687 26878 38158 22964 20644 0 8334 16248 17363 16336 24289 8512 24840 26387 24677 21907 21999 24256 25084 29088 28522 5327 5327 Cer 10:0;2O/33:0 32750 12350 10137 15404 12330 12465 15342 12756 16093 12494 14017 53956 15990 15723 30396 15094 18721 25219 28328 13817 24405 28219 14423 20720 22124 15785 14282 40895 41080 15634 14070 18335 18674 25780 17268 16691 15996 16259 18252 16742 20521 20108 17594 20220 20220 Cer 11:0;2O/31:0 48352 31321 33309 24941 25411 23957 28397 25170 29872 27657 33366 45307 31525 26436 38330 32641 28055 36637 36017 30080 29887 32862 30340 34380 33849 36737 28820 44324 39998 34249 29607 35276 35761 35173 31189 30544 30260 30363 31984 30051 30256 31079 31806 45762 45762 Cer 11:0;3O/31:1;(2OH) 78416 31987 24215 27467 22329 30427 29574 27945 26247 21509 38814 26430 21707 22654 26507 37035 27653 27151 26889 24097 28842 32978 29935 44088 36866 41072 28561 38084 25200 28485 27855 25155 41632 27041 31191 34333 29529 28249 30126 29741 32179 24507 31241 28877 28877 Cer 12:0;2O/32:0 40866 18924 15366 17077 16220 15592 18976 15353 22358 14281 22188 37348 18095 20492 27786 21251 19907 22585 29540 17104 20931 28420 15850 24053 27660 15819 13761 27879 25458 20985 19675 20064 22939 20565 18188 18781 17135 16141 19367 20460 18911 18520 22644 47576 47576 Cer 12:0;2O/32:1 70621 33571 25714 28729 31806 25906 31678 25574 42165 30103 43203 64600 29263 27646 44183 35647 32077 45506 58584 29401 36631 45049 27234 38062 41895 30762 31422 54080 51603 34112 30096 37638 45011 36175 35740 35115 32952 31499 37456 37529 35863 34469 35732 20769 20769 Cer 12:0;2O/33:0 23457 9034 6702 7622 8872 6707 7758 9397 9339 7727 9980 9509 6919 7920 9088 7124 8550 6675 10661 8683 8649 10111 9062 14003 16215 8793 7788 7889 8116 8901 10285 7637 9157 7702 8536 10112 8513 9097 8203 8527 8160 7331 9447 34612 34612 Cer 13:1;3O/33:0;(2OH) 59585 24921 17275 21253 20031 17110 18630 19212 22713 19096 25765 20381 22735 22914 18800 20959 18736 16111 17696 15207 21591 22857 22258 34349 35801 22770 17342 22477 15632 24988 24014 17014 30702 21176 21688 22495 21132 17788 20263 19430 17448 19428 20299 24440 24440 Cer 14:0;2O/21:1 0 60335 0 66137 70061 0 0 0 74489 73595 92850 0 56710 0 80693 74443 0 95583 74361 74145 58351 60721 0 0 0 90450 83054 75397 84524 68658 57946 0 87696 69878 66669 53908 62452 64408 63574 66628 62391 69887 61794 0 0 Cer 15:0;2O/22:1 687636 877764 668977 1177646 944019 807755 593373 1028751 1294979 1353500 1159062 946034 1075864 563304 827465 1060508 851438 1547438 821403 981304 838357 834884 1012876 1024017 1010936 1376510 1136266 1314284 1056053 1172213 811513 894959 1114470 931597 948064 910465 967152 921973 928017 1012642 1001458 1011568 958995 0 0 Cer 15:0;2O/26:1 1751100 2283357 1919731 2104573 2183790 2103423 1854031 1786261 2892424 2777502 2627073 2387640 2164041 1742183 1892430 3123058 2307386 3136798 2488684 2303501 2061581 1724525 2281701 1939444 1956077 3650959 3042293 3472414 2078107 2749575 1770047 2389664 3253906 2756746 1863473 1986683 1854287 1828073 1896510 1781432 1983647 1902008 1982731 13787 13787 Cer 15:0;2O/26:2 161944 217534 173537 201355 200974 214965 186036 180742 250683 264711 247308 235581 247776 186093 229113 287650 268801 330012 189631 146114 192462 162447 216282 198597 202919 369466 297552 299102 212938 217862 162423 192312 244765 227341 201783 207278 185982 190799 188337 200702 198255 214420 218161 0 0 Cer 15:0;3O/26:0;(2OH) 72457 32801 27500 24973 26680 28487 26927 23923 29412 27677 28049 32535 19853 21329 25701 31429 28303 24323 21923 27323 28215 35529 37084 41150 41301 33245 25806 35136 21715 33048 29467 24892 45873 27408 29483 26901 25476 24033 26787 29906 25351 31218 27806 21292 21292 Cer 15:1;2O/29:0;(2OH) 98381 44025 31006 29633 40784 32837 31706 31915 36192 33980 50980 46868 39246 32565 34466 39388 35555 40750 39727 29768 40986 41622 41159 53139 79667 46293 32512 49125 38987 42398 49506 40925 56837 32248 44354 35136 43736 40580 42848 44011 41745 42786 39473 33739 33739 Cer 16:0;2O/18:1 403086 484193 390182 371892 413899 452763 370847 328853 498983 410328 374382 393151 397471 323141 408871 554695 452658 407482 395466 336881 355376 431034 427240 504064 389302 436958 614690 463001 565221 441493 486708 345064 489520 414210 391230 434174 406468 383706 418646 467497 434389 412152 408696 66084 66084 Cer 16:0;2O/19:1 24982560 23600544 24408614 23954924 24382220 24439650 25106256 24185784 24770142 24402016 23680018 24364110 22974412 23821326 23257200 23070020 24226220 25199556 25439046 24288426 24193144 24851760 23794206 25434780 24689296 23586464 22613040 22247346 23214690 23569446 23912462 23987578 24514094 25963038 23553880 23669406 23641976 23893294 24008404 24633806 24412444 24362026 24136122 27590532 27590532 Cer 16:0;2O/24:1 2670652 3018040 2899421 2606552 3217811 2704567 2704069 2341405 3285517 3613092 3542936 3323012 3019573 2285703 3212700 3627432 2852495 4155993 2923427 3165829 2672085 2034525 3208817 2368141 3080255 4419171 3917051 4782634 3468873 3679875 2758369 3100947 3799978 3418748 2934286 2839307 2834984 2801376 2790969 2768821 2970351 2907869 3112939 17899 17899 Cer 18:0;2O/17:0 974463 955565 835854 788439 807089 789956 824738 1019400 930806 850089 823866 827934 692186 779027 755908 703975 729686 866718 1014915 767866 748828 727382 709478 866825 951404 748080 720970 595148 678837 709145 814912 773297 817534 811938 746415 750268 717389 715434 753344 767598 713264 773891 792300 865411 865411 Cer 18:0;2O/18:0 315389 403638 342163 375237 345274 364146 262876 290398 433230 426275 380783 397891 370700 297862 330492 402872 262398 500561 406100 485787 338000 371674 424814 429233 278536 576066 549098 528970 427495 424068 495989 364608 615560 495435 372944 341361 351371 374339 375258 384537 372056 368723 359745 0 0 Cer 18:0;2O/20:0 89185 44071 55873 56736 60798 36661 46691 56993 67746 42569 88274 109522 90024 66938 246498 97167 43125 75636 86759 44456 60401 48372 45186 50970 80049 77246 74836 96088 187718 88327 38569 124189 69579 70895 77995 65464 70610 59419 60139 74225 56091 61742 64928 18316 18316 Cer 18:1;O2/18:0 17221916 20712302 17243012 19839524 18526964 18382196 15629057 18880230 19847772 21142200 19111690 19915082 19129714 17090734 19780658 21016506 18996300 23065934 21470114 20610270 17701856 19275288 20306160 21186016 19734150 23361518 22334932 24246854 22401292 22237892 20197152 19658928 24132300 22341026 20434014 20547042 20289502 21087856 20344682 20773144 21388732 21589742 20617650 96291 96291 Cer 18:1;O2/24:0 2770792 3292386 2981604 2726420 3010803 3100120 2545268 2513158 3732944 3833875 3874038 3272091 2971403 2418645 3107548 3643420 3038097 4151915 3498548 3330073 2838264 2391794 3058548 2753404 2753199 4326650 3539122 4634537 3002557 3671421 2653731 3201476 4323900 3548844 2917107 2938836 2842749 2887503 2867166 3038492 3056735 3027151 2967729 27082 27082 Cer 19:0;2O/17:0;(2OH) 206279 262397 171578 301437 179686 201648 144421 133934 222112 234176 206027 229042 207842 156016 239523 276469 199982 293134 245368 279893 247153 209294 271923 256059 216393 298753 239863 380133 340439 281479 310157 229922 327001 241400 260979 275026 277478 262644 245055 241566 218248 241427 256844 0 0 Cer 19:0;2O/17:1 4463 9010 6333 7987 11218 5287 6213 7731 0 15993 13216 7740 0 5513 10282 11102 0 12932 0 10105 0 7315 10244 0 0 16288 12342 14047 0 0 8679 7380 13006 8465 10339 11466 8428 9201 9762 8004 8483 0 7389 0 0 Cer 19:0;2O/17:2 489600 561559 515828 662462 512239 474241 349737 567603 533530 705430 557025 756770 616991 495030 703913 731862 619833 771702 690244 513289 644701 662314 659577 652003 541181 744222 829704 777628 714896 686074 589402 679416 894068 710502 688448 596048 680516 598917 649426 723091 704086 678137 694995 0 0 Cer 19:0;2O/18:0 21830 17565 30567 24761 0 14703 0 15844 25967 15526 33232 22445 18469 21794 0 23541 0 22553 20306 17244 18357 6921 21443 19854 0 17222 37173 31643 18528 27501 0 31469 25385 16729 12848 21632 15071 20601 19883 19187 22799 13550 18541 8951 8951 Cer 19:0;2O/18:1 1375978 2010235 1393644 1947431 1798914 1962643 1353963 2261645 2461568 2608572 2038773 2112594 1824635 1279959 1415255 1892512 1361081 2373603 2060807 1813535 1684200 1844423 1824595 2087492 1724338 2167020 2053881 1893069 1788517 2018209 1872293 1583080 2387521 1979461 1625493 1709686 1669507 1640430 1741963 1755189 1888565 1912237 1807395 300662 300662 Cer 19:0;2O/19:1 353749 560760 393551 757668 567771 466334 339349 562136 1052304 941446 776112 619867 715912 290576 525006 814136 608858 1350285 498835 689705 524679 548161 637245 596810 601439 1010763 921871 1109616 671156 852725 552420 526744 831260 629237 632212 584163 578906 637709 604036 622609 553588 584873 673159 0 0 Cer 19:0;2O/20:1 175443 238917 175963 210236 202217 221697 188459 179897 310113 281587 257804 234451 180586 148811 195578 252274 199021 329210 210906 220191 211084 174853 210583 170600 164448 319338 233409 341391 207993 250782 175780 181703 292851 277590 210234 207113 197650 199829 201207 199381 199299 195839 200701 11717 11717 Cer 19:0;2O/23:0;(2OH) 152951 113616 87832 97529 89815 83021 77230 82934 94918 113152 106584 97849 85266 73665 105782 107469 88547 125380 103598 93927 86135 88221 92464 109500 149900 118575 104543 146034 95329 114325 107481 93614 162161 96172 90884 90388 92302 88130 94197 87882 95852 92147 88637 44987 44987 Cer 19:0;2O/24:1 95693 75106 70316 81265 78329 65941 79659 67018 106670 97992 98492 139058 84638 58421 95537 98686 100504 99912 131502 87325 80774 91355 75419 77698 70430 84884 82006 126318 130115 92718 53351 86853 111294 97626 89697 92257 85043 86567 81395 85395 83830 80541 80535 17580 17580 Cer 19:0;2O/24:2 73496 103109 83095 83594 81989 92126 69309 84083 118009 130419 110175 98968 88007 75833 87866 120926 110758 128753 100911 93567 79582 74731 91844 84188 88331 152751 128030 127237 79519 103007 85981 86340 118645 96500 82887 84508 87570 89232 85873 86022 92353 90984 92278 1095 1095 Cer 20:0;2O/20:0;(2OH) 91969 93924 69077 72309 70019 61049 63614 59489 84071 85424 85773 68185 71660 55047 87676 79093 59283 117453 78909 66940 64300 55399 72207 73111 96022 111713 88237 115013 76017 85307 69203 93603 90491 78031 67812 73940 66244 65835 66480 75341 68365 72128 72512 20067 20067 Cer 20:0;2O/22:1;(2OH) 140727 146918 102618 114035 105250 115057 81149 90202 126616 131426 133457 121608 127295 93434 153303 150003 113242 165724 127603 105126 96988 105709 129986 115554 144809 193117 155314 195058 132039 153698 118190 111470 157878 121416 111031 114083 110713 104643 117969 109298 112325 111341 109987 30211 30211 Cer 20:0;2O/23:0;(2OH) 83018 40453 31937 28615 31044 33137 33315 31252 38516 32551 46250 39219 34360 30944 38659 35230 38369 35976 38695 27970 30827 43668 37141 45656 75920 41654 32005 53625 36872 44575 44419 38100 54616 31150 36964 36034 33494 33308 36862 35776 38431 34070 34152 30894 30894 Cer 20:0;2O/24:2 28649 39314 29617 25086 30679 29361 27040 24120 41970 40644 35244 33903 33455 22604 31513 42611 37698 41156 32113 25380 27140 28166 31469 32039 26434 47610 46358 41550 30075 35314 31860 30152 43337 28773 28295 33787 30024 0 28035 30439 32120 27125 33834 0 0 Cer 20:2;O2/22:0 4722591 5467769 5072461 4292174 4980927 4992499 4069000 4435980 5842351 6356917 5883982 5911305 5767916 5119877 6477288 7089887 6144442 7211592 4723786 5339964 4527260 4560328 5714646 5121349 5155938 8237555 7808419 7681714 5348973 5760652 4908406 5072512 6031710 5340936 4600693 4763242 4743612 4962044 5044081 5211357 5303198 5199857 4933423 2774 2774 Cer 21:0;3O/19:0;(2OH) 38745 20929 14998 15583 20353 16323 20285 15944 16835 19825 17933 17024 0 20379 0 20046 22253 20059 15439 13208 18287 20496 20794 25107 38442 25687 20689 25121 21271 21437 19221 16860 26264 19797 24263 21901 16195 17799 18445 19743 24754 21067 26951 13012 13012 Cer 22:0;2O/18:2 224862 298668 253790 260424 263616 284205 248635 188696 291757 328209 353315 321711 281206 227563 331644 408369 268631 443137 265672 265658 266673 194583 291426 193207 229830 390983 382219 391151 284655 324882 218762 274301 324655 345146 266550 265441 257876 264537 287553 282296 294159 292682 296362 0 0 Cer 22:0;2O/19:0 88154 66581 66733 46150 44780 52701 47202 42871 66667 58507 63231 71422 65001 52157 62814 83033 58702 75458 60186 60770 50723 51152 61194 59635 60114 97839 72296 87762 59148 76227 45365 66521 64564 71085 57250 54516 56573 53490 52583 54292 53197 61366 56336 22047 22047 Cer 22:0;2O/19:0;(2OH) 80352 57726 48754 44788 59420 33800 46643 45369 43305 79195 67948 72254 49303 43288 50381 71371 57338 65012 52989 48489 51486 58361 63302 64892 76545 68350 53488 74718 60759 62121 36525 61133 70144 63621 51490 44785 57386 64630 59891 40401 57426 58440 48106 21091 21091 Cer 22:0;2O/19:2 144099 219013 181394 213808 203056 202250 199573 162008 228195 219217 254796 231829 201859 134026 219476 322821 283235 293408 196528 173078 204667 178056 209490 164476 150711 338141 294263 254065 171509 234892 143074 159700 308469 273509 187329 188401 204969 195367 218318 205007 209207 207361 226554 0 0 Cer 22:0;2O/22:0;(2OH) 75476 23704 17367 19289 26147 17006 23006 22490 23065 19517 30209 21855 20981 19144 19800 20037 18202 19966 25792 16850 23301 28142 25859 39282 59159 22673 18895 21258 23133 23766 30235 21005 30126 19459 23367 23401 24111 23469 22752 24129 21082 23751 22368 67525 67525 Cer 22:1;2O/19:0;(2OH) 20972 29928 25023 33789 23968 31529 23390 31136 34021 40140 33974 31663 32751 28185 37483 37005 26563 40406 31086 38995 31109 28269 37668 39232 32348 44507 57551 52123 38008 49512 27978 36474 33526 33047 30013 28665 32651 28679 31127 32258 33702 30810 40175 0 0 Cer 23:0;2O/15:1 800382 1302662 905385 923482 1087644 901612 669997 827725 1071116 1275125 1098390 958307 920862 641398 942348 1099752 819684 1404723 888613 902476 717415 694620 833774 793081 1244678 1103896 981669 1314993 1208948 1055354 894794 954023 1215184 976319 918899 913219 918766 980763 903619 940358 977055 1061321 1061339 6413 6413 Cer 23:0;2O/17:0 121095 104154 106769 76798 72878 74360 75483 70463 95893 82406 99537 93129 91120 74769 105743 99796 82156 105731 76476 92588 79491 70157 85027 80675 103656 121541 97727 113765 86182 102364 77762 106483 100761 95462 84557 78324 77406 81917 94481 84524 83088 83941 76337 27500 27500 Cer 23:0;3O/21:0;(2OH) 11249 5146 0 5467 6583 4168 5857 4961 6814 5057 8048 6714 0 3986 0 6300 0 7024 5807 4208 4573 0 5842 8197 13786 0 6121 6743 4556 5783 6066 5237 6048 4111 0 4549 5287 5912 6037 5851 6375 5746 4973 3589 3589 Cer 23:1;2O/17:0;(2OH) 31369 19915 20471 15694 16621 16449 14853 15458 23587 14645 20670 18016 13177 15883 18049 25798 22981 21183 25668 16416 20812 20392 18439 22486 18949 24420 36123 23507 14944 26758 24521 17802 23255 19270 16423 18838 17313 15369 19675 24768 18843 19872 16533 8917 8917 Cer 24:0;3O/22:0;(2OH) 29065 14950 6801 7079 9687 11111 11585 9537 10436 9461 13846 9890 9001 10018 10040 10759 9345 9872 10362 9184 11269 13208 9631 15141 28831 10973 10541 12029 10442 12262 10111 9966 12903 9911 10092 9794 9913 8018 12090 10005 9600 10079 11404 26250 26250 Cer 24:1;2O/21:0;(2OH) 36613 15160 9599 9983 15171 12166 12829 10677 13042 13365 18923 12159 13896 13119 11589 14442 12970 12253 13954 9000 14501 16127 13045 21345 30855 16444 10981 14068 12513 16476 16684 13736 20389 11673 15018 12441 14156 12932 13175 13184 14218 13741 15014 14272 14272 Cer 25:0;2O/22:0;(2OH) 30531 10082 7484 6376 9245 6572 9173 9369 9853 6863 11604 7501 6088 7439 8960 9289 9863 6830 8514 7314 9293 9762 8448 11201 21664 9074 8132 9089 6678 9322 10465 9937 9825 8796 8999 8848 11222 7679 8545 9930 8899 7540 8514 37430 37430 Cer 26:1;2O/17:0;(2OH) 29231 11071 12048 6563 7671 13423 8176 10612 0 0 7905 10793 12599 9455 11326 0 0 0 10183 12012 0 15645 13509 10819 18299 0 0 0 11335 13829 14538 7915 14580 8232 7249 8569 13932 13235 6767 7737 9594 5680 7849 10700 10700 Cer 27:1;3O/16:0;(2OH) 60851 31227 20649 21161 21470 21124 25040 21646 27609 23121 29046 22134 22991 23451 22318 30419 24210 22982 27282 21032 23820 27596 23921 28360 49947 34501 21223 32508 19926 28686 28320 19450 42898 19066 22306 27224 21647 22021 23416 23170 22543 24719 26424 28228 28228 Cer 29:0;2O/16:0;(2OH) 40873 17220 12813 10795 12383 11189 11226 15234 11185 13621 21155 14419 13498 12831 12045 14638 12333 12082 12316 11889 14715 15918 13010 20589 38913 14392 10781 12785 12788 14518 16802 12376 19087 12559 14672 13673 12079 12759 10637 14278 15135 13605 14067 20598 20598 Cer 29:0;2O/17:1 23054 9532 5268 5542 6824 5243 7242 7242 7908 5358 8476 8351 6117 7008 6117 7659 6975 6247 7781 6658 6804 8778 6631 11323 11269 8238 5933 6434 6428 7384 9396 8801 8968 7038 6488 5499 6738 6965 5162 6524 7527 5586 7023 23910 23910 Cer 29:0;2O/19:0;(2OH) 77859 25929 16513 14561 19678 15768 15395 19180 18967 18600 28801 13250 14851 15664 14867 16595 17115 14217 17619 12983 16693 20455 18708 30546 58893 23434 14201 15623 12625 18558 26554 17151 25455 14266 17214 18188 16033 16591 18203 16571 17186 17467 15996 55502 55502 Cer 29:1;3O/15:0;(2OH) 109974 48543 26673 32768 30156 26779 39640 35888 38908 30314 38328 39905 34661 36092 33933 50199 36935 29921 30352 34411 37600 47431 33851 51840 59949 43660 25950 38612 33124 45147 36027 33952 42096 27022 39232 39423 33584 37623 34532 39288 35949 31348 38118 41857 41857 Cer 30:0;2O/16:0 52904 24972 15378 13956 16903 17317 14418 20607 19144 17997 25357 15226 15259 17423 13915 17226 15404 15965 18902 13528 13770 18200 16850 26400 40730 20811 15688 14853 11857 17518 24795 17612 23509 14415 17215 14522 15704 14773 14816 15858 16260 15828 15725 55635 55635 Cer 30:0;2O/16:0;(2OH) 66446 21078 14864 13792 17190 16787 24048 15682 16351 13730 27452 18117 21600 18122 18451 15766 24443 19206 16525 14727 18435 23372 19629 33036 56641 21506 14671 17347 15143 19987 26820 19823 26841 19562 21226 20646 16830 18622 17896 23176 18039 23818 21054 60921 60921 Cer 30:1;3O/15:0;(2OH) 40648 18574 15200 13433 16431 12167 16504 16793 16112 14585 21167 14441 17731 14648 18174 20773 17937 16812 14424 14257 16541 21506 16235 26308 27751 23702 16452 20083 14020 18863 18340 14034 26999 13607 16064 14500 18235 15015 17793 17271 16265 17045 17541 16960 16960 Cer 36:0;O2 311239 397357 359999 216207 168377 177651 149969 201663 292913 255014 252821 268327 269752 237194 350986 256845 159257 345603 239591 302686 216754 192061 271568 215880 204633 432410 392918 439129 370015 335753 276959 353204 294974 232385 266102 275557 285072 251589 252097 296314 273274 267366 249541 8431 8431 Cer 42:1;O2 135272 123552 141292 98547 79316 112356 95375 83265 132161 121746 138334 108981 132857 107698 173209 157906 124139 163627 92827 111077 88258 86153 123926 110541 98474 221642 179507 176746 99844 151933 111616 122800 130082 110302 144212 118581 133230 129536 139535 138548 150648 159076 162749 0 0 Cer 8:0;2O/34:3 683719 1085096 925790 821283 890737 974893 709344 723658 1061161 1241730 1094978 1077560 956109 858807 1172184 1292209 1078154 1371852 968262 856903 798732 773550 1049148 958706 923336 1508024 1701452 1316275 1064293 1177170 831814 898878 1148635 1050458 1055117 981584 926438 937821 1041421 956115 1092658 1003086 1046337 0 0 CGP72383 8346 9771 8364 12302 5307 13710 6047 15884 8516 10705 14579 0 6821 5819 6754 13031 6831 9261 7292 4939 0 3518 4371 3920 4399 7614 8458 2269 3750 7194 10384 5656 3948 0 9011 7405 7403 8875 8192 7179 9883 8217 8678 0 0 Citbismine C 578748 117819 76844 201539 320210 330138 73293 532641 154234 129230 167780 93965 89063 189601 46229 37098 46033 291254 76933 155244 74572 204197 74922 31718 223764 291303 46674 46224 41945 69126 162812 222116 134717 99424 127091 135242 127108 117653 134070 141583 131876 134481 126825 0 0 CL 16:0_16:0_18:1_18:1 9748 10875 8269 14368 11558 12734 6297 9718 13034 15724 12588 11901 12423 10078 7473 17863 5672 15139 11900 9341 8168 12612 14727 10675 12148 13349 13244 12968 12155 13392 14403 10588 11473 9333 14992 14183 14743 16722 16568 15653 15275 13161 14657 0 0 CL 16:0_16:1_18:1_18:1 20831 27188 16577 27980 23979 30107 10034 21426 25592 33191 29341 28496 28918 18490 13192 40919 11792 39883 23793 17992 15836 25174 33347 20789 23174 30910 36287 26986 27608 30429 27565 22920 24584 19209 27892 30922 28537 27338 28103 29129 31100 28508 30907 0 0 CL 16:0_16:1_18:1_18:2 17827 17853 15055 25821 22203 26702 12360 19023 27017 25564 25937 35384 27845 22468 16756 55749 16514 36191 19757 20030 21397 21494 31098 22702 23528 36430 37813 33513 24849 31777 25031 25728 28935 27389 25845 28384 27183 28500 27352 29837 28801 29067 32231 0 0 CL 16:0_18:1_18:1_18:2 55122 71264 44852 66820 66511 78065 24435 55073 70969 98834 80531 78529 80307 54160 35435 101429 29746 103509 61518 49304 40329 61573 84953 54135 80031 90062 94244 75612 65475 87255 80719 64291 72205 57056 82410 82210 76428 75313 80125 86036 83788 72675 80570 0 0 CL 16:0_18:1_18:2_20:2 50496 65988 46386 50126 66787 74356 20900 47252 60750 77638 67112 68331 60253 44346 30359 84083 25054 80742 51674 36965 32361 52921 64126 40168 73602 69506 78142 58568 46300 69266 54645 47222 57748 45472 67216 67030 60712 64825 65936 64154 72068 66297 73031 0 0 CL 16:1_16:1_18:1_18:2 41475 36753 32010 51552 35835 44364 37003 38491 51411 43931 46897 56704 44006 42870 36974 87519 43483 65858 40316 40968 44115 44785 54452 46276 40645 79169 70573 70855 45453 56097 52158 42308 50276 50379 48777 49148 54370 53532 59022 50887 56571 58034 59032 0 0 CL 16:1_16:1_18:2_18:2 44556 43916 36258 46972 32550 37991 43957 37249 53612 47235 46311 46855 39259 47735 42946 63827 34845 56082 44155 45407 52648 43039 51718 36496 40509 91204 76469 85068 45598 49627 50223 53237 44786 45450 56428 57733 55846 52993 54030 51403 59279 48332 48451 0 0 CL 16:1_18:1_18:1_18:2 89125 81640 73522 99476 102333 104835 56180 88709 107101 119778 103639 105201 103603 89880 68891 146575 64108 107822 85176 79567 78290 92691 109743 93803 115899 132101 128451 109540 92157 110108 112264 94585 106624 93342 110536 111242 109068 104871 108960 114907 111312 110274 123288 0 0 CL 16:1_18:1_18:2_18:2 162847 161783 147752 193758 174344 169326 136853 148025 206003 192550 195782 198513 186520 181715 148842 263156 159512 270497 158972 199821 193286 164585 210854 149538 165428 283922 245356 255054 180301 209014 192643 196072 190858 208028 216482 205790 215880 210014 221575 195238 226966 207470 223401 0 0 CL 16:1_18:1_18:2_20:2 297970 313844 288144 289573 297580 333815 161262 278859 309286 361617 354301 310742 323989 275086 207984 339846 171999 349260 265302 239500 224753 243526 323915 262480 336534 356572 335715 307844 242761 347466 335118 302710 297777 273481 337575 337841 316980 322069 343793 344369 303502 344120 342913 0 0 CL 16:1_18:1_18:2_20:3 38575 48747 43708 34413 0 37759 32073 41852 46174 44266 44464 43594 0 39256 37113 42429 34161 43619 34584 41584 35064 36991 40792 33402 40897 46477 43432 52363 40102 40640 40904 0 40025 38547 42192 43258 41535 0 42097 42917 44035 44037 51493 0 0 CL 16:1_18:2_18:2_18:2 234630 202074 207300 240130 179350 194910 188441 191848 220007 220677 229315 233370 217751 238137 200000 277708 179208 276536 188944 217001 234845 177889 239363 172003 202280 360002 325459 319321 197770 265542 248570 241808 233006 265290 262929 246833 237771 247354 273891 264733 282781 255729 272873 0 0 CL 16:1_18:2_18:2_20:3 611956 667314 659108 548324 556829 600845 518424 575321 651088 630687 626692 630311 624731 627493 556592 586074 529845 691346 613839 590252 571608 519738 628287 540090 604845 687722 605495 688230 568909 658489 623944 641872 599639 617829 630032 648355 612606 655431 639628 616084 658509 649012 642635 0 0 CL 16:1_18:2_18:2_20:4 14250 11642 10503 14230 11175 10549 9552 10847 19072 14471 13098 13420 11705 11945 14481 25492 12810 16979 11438 14068 13326 12107 15385 12979 13246 24577 21374 21996 13286 17346 14189 14395 0 14019 16385 18016 16158 16088 16265 15737 12870 13819 13234 0 0 CL 16:1_18:2_18:2_22:6 100973 84663 63155 84268 67245 74329 53241 64742 101229 81075 74352 83193 71736 71578 80155 188473 82162 123532 70183 74572 67827 77447 78596 70843 85127 177671 169017 134555 73351 94171 80150 75482 81697 80032 96001 92482 94303 91292 85253 90376 99216 84001 87958 0 0 CL 16:1_18:2_20:3_20:3 173887 204622 174073 172125 153694 179295 139160 153566 192682 176534 178179 178915 172904 171534 174517 215521 181902 215330 152811 177191 169062 157622 197159 155376 175491 234404 221152 252437 166163 198373 180515 182247 188373 178737 200579 212408 209512 207331 211756 210434 207525 205690 210643 0 0 CL 16:1_18:2_20:3_22:6 260464 337239 233646 146938 164450 282666 103788 204196 172611 176635 205710 278622 215222 225381 165318 405028 182898 276355 160697 144843 145031 168881 147083 204647 297679 343623 379462 237667 139589 198133 224398 207810 197256 217938 171639 174431 174364 205845 227175 264353 283165 312231 338193 0 0 CL 18:1_18:1_18:2_20:2 19962 38178 20128 14133 25376 26816 6646 16882 18245 31127 26532 18917 17624 13807 11852 20303 7645 23785 22554 11139 8121 16165 14336 15636 34233 20181 27248 16388 14827 19879 25478 17556 18135 10266 22844 18450 21337 20436 20885 20304 20497 22470 23424 0 0 CL 18:1_18:2_18:2_20:2 90568 130603 92030 57955 81955 88413 25333 75820 79283 97432 96009 68931 57659 50559 50238 69672 32306 76843 83022 51327 30418 55200 53794 60220 99840 71569 80458 53997 55583 74699 87015 72205 64514 38179 69139 71169 72954 78655 70230 78038 77795 78565 83506 0 0 CL 18:1_18:2_18:2_20:3 162898 184583 156083 131690 144301 153863 84189 135866 157707 174138 173857 150090 139975 130780 135916 188673 134606 190353 146498 120424 114194 145820 142759 138784 182871 187484 212384 189203 141465 171289 155329 157390 155717 125441 185762 168731 165608 182917 181157 191332 177836 180516 171207 0 0 CL 18:1_18:2_18:2_22:6 24994 0 19073 18306 0 0 14322 16193 0 21158 23675 22276 0 16313 0 0 21115 26342 0 18346 19841 0 19965 16857 25699 0 25770 22753 18086 23206 21006 21761 0 17300 24337 20684 0 25594 23513 21235 23414 25287 0 0 0 CL 18:1_18:2_20:3_22:6 42053 55278 37420 33721 40870 43098 20007 30228 44368 47571 47032 38310 31177 29998 38636 69469 39950 50976 41427 30393 26260 41161 30858 33744 46433 50260 62571 42720 39121 42118 38483 41421 35286 27857 47442 46376 44086 42062 46531 44914 44663 48569 47280 0 0 CL 18:2_18:2_18:2_18:3 46316 44636 32629 22930 18314 25912 16126 19971 37314 30994 31596 27164 21640 36951 25772 49785 26294 49099 26795 26462 23982 23944 26923 25942 40248 68863 47682 50472 22973 31375 32038 34486 26108 24082 29954 26772 33601 29512 32908 27954 35946 42805 33570 0 0 CL 18:2_18:2_18:2_22:5 42429 45721 40085 35606 31839 31384 22664 35430 46029 44325 46890 38816 31446 32076 32045 39278 28158 49325 41422 35643 33098 31422 34084 30749 43057 55499 52729 52835 27697 45999 40345 36351 35522 29931 42097 43763 41038 45744 43440 40263 42432 36747 40640 0 0 CL 18:2_18:2_20:3_22:6 41500 31835 26934 33398 29063 29873 21790 28547 41049 38266 33156 28693 21085 24009 26687 55535 31736 36692 31154 27475 26673 35635 33591 31860 37995 46453 60388 43164 31340 37371 28693 30947 32887 21726 39448 46075 40878 41761 37735 37719 35428 31696 28617 0 0 CL 18:2_20:3_20:3_20:3 15562 24597 17354 9845 16727 19024 4590 12368 15309 19951 17086 14610 13251 10037 11587 24170 11859 16294 18234 11668 7395 13370 10169 14730 21330 19919 22327 15097 11346 14097 14729 12795 12912 9474 16131 15856 17191 16849 15291 15223 15837 17188 16534 0 0 CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) 39295 38030 34628 32661 37853 38626 25527 36301 33970 32641 39880 32596 37676 33759 35320 31850 30660 41320 23617 27415 30484 31893 39298 33722 42363 47332 36358 42647 37192 44423 38162 39652 46168 37520 31607 35122 39353 41381 42939 48113 47753 33718 38695 0 0 CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z)) 5408 3793 4246 0 5574 3777 0 4336 4043 6150 0 0 3654 4757 4621 5453 4827 4605 5519 0 3681 4879 5300 4014 4661 5569 4889 5099 0 0 3376 0 0 5460 4151 4898 5523 4393 4107 4123 6679 5208 4452 0 0 Coenzyme Q9 22914 36375 30194 25216 24750 36283 21386 19047 32222 33327 48846 28698 30097 24634 45467 42514 54587 50196 21365 28441 24066 17688 23054 20888 22157 49636 39312 39683 18405 36188 22830 24410 29474 33201 21601 23369 21956 23320 26804 28430 30182 28695 29150 0 0 Dehydroisoandrosterone 3-glucuronide 10405 14189 9223 10780 11259 15889 22526 10172 11193 12595 19041 14389 11648 15722 12947 16253 14009 10421 9853 15503 12267 11533 13227 14349 18999 16750 12848 9413 13107 14497 11615 13727 13907 15763 4348 4445 6406 7119 7258 7804 9000 7690 7542 22597 22597 DG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 28251 33588 19388 40608 29531 21054 23623 40248 40847 44546 0 29823 31871 32107 0 42866 0 56149 37409 35350 27340 31991 49479 32353 28872 52755 54088 68579 47251 51599 39882 31059 58957 38095 28579 32850 41707 33082 32279 40202 37578 38639 27279 0 0 DG(18:0/0:0/22:6n3) 73737 61497 79565 63610 67395 87144 30707 53429 59710 37246 35419 35909 39265 138091 31207 38408 29449 63162 36544 37375 49866 26866 40122 35799 70173 56397 43361 56066 29683 40379 0 24855 47907 41777 98810 91047 97749 100434 100203 114051 107684 121545 121870 9879 9879 DG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 19489 19877 14039 14782 17292 16399 15096 21392 26268 28406 19276 22868 23473 27083 29334 27306 21738 41249 24510 30587 10834 20715 17581 14775 20505 28992 44313 41668 31311 27194 24083 20217 35923 17222 16799 17289 17928 18115 18272 9327 18368 19035 16344 0 0 DG(20:1n9/0:0/22:6n3) 20696 19671 38066 22023 16771 22452 10781 12425 15506 21351 25721 21504 29216 32841 23895 0 21411 40831 20862 19088 25823 25372 16934 18441 30445 41295 55483 61134 28937 44986 0 0 21862 32055 31912 33727 32494 36851 36011 43521 40149 40249 41278 0 0 DG(22:0/0:0/22:6n3) 76698 57839 54801 75662 54869 72626 30678 29574 40999 33790 36990 27589 22808 350072 30120 29493 32846 48677 33270 33241 27866 24242 29071 31368 44204 48236 39141 31118 25267 40191 31607 29043 35451 35101 57937 52248 50548 62791 65131 69577 74154 81527 80703 25381 25381 DG(22:5n3/0:0/22:6n3) 4581 6643 6491 8933 8312 7188 7099 6622 6413 7199 8036 6344 6447 5766 9346 6679 0 3900 6991 6961 6754 7798 5908 6969 0 6938 0 6276 8489 6467 7681 7298 6758 4940 7677 6554 8201 6676 7836 8085 6477 6022 6997 4230 4230 Dicaffeoylputrescine 25899 0 22110 0 16912 16900 0 0 17432 0 0 0 16642 18110 23012 21571 0 26471 23202 18375 0 0 15679 0 0 22100 0 17668 0 18845 23681 17719 23071 20496 32895 32762 33339 30241 32737 34656 36091 32913 38301 17029 17029 Dinorcapsaicin 13271 12752 10958 12201 14403 18655 16608 12980 13749 14687 18450 11845 11019 9936 12976 10573 0 12227 15755 13576 9423 12781 14352 11705 12776 18238 16437 12563 12096 12424 13941 10584 18092 17964 11265 11111 12388 13397 14048 14219 17262 13532 14528 3998 3998 DL-2-hydroxy stearic acid 50508 23493 13122 19181 13519 15056 15547 0 15390 14611 6956 0 11942 12679 0 12710 7940 16650 0 9512 11791 9350 10374 8270 8653 19912 12262 8448 9059 10786 10999 0 11099 8994 7750 0 9298 0 0 16133 0 17111 9650 4510 4510 Dodecylbenzenesulfonic acid 505239 225028 154799 147127 157819 118535 176343 119211 136106 85559 99714 54872 115342 112685 122242 130072 1020664 251154 86372 64607 58332 88219 42994 92278 123108 161961 63013 55721 64324 78625 80332 78942 79611 67648 131540 151326 139131 145655 154189 143962 155406 178230 168842 36867 36867 Epioxylubimin 10536 7103 7869 8021 6962 7759 6061 10640 10110 10052 9133 6555 7209 6584 9981 7122 9851 11368 9411 8861 7275 6869 7193 6683 8847 7694 7726 7803 5478 6231 6401 8747 7357 7470 7119 7531 7950 6600 9194 7681 8299 9033 8674 6402 6402 Estriol-17-glucuronide 289314 303561 349630 286876 319376 312328 300973 291435 255590 309688 349406 331768 296244 295697 312520 307766 259717 324052 240454 318163 306521 319666 343569 320416 309603 339133 329364 257683 337046 314817 298053 338166 357341 367388 185669 194738 190430 238888 274018 291764 309738 361647 349095 294235 294235 Estriol-3-glucuronide 90460 85320 87739 87238 79821 74487 86641 80491 86426 77191 79259 80080 80555 92804 83001 71382 92597 73823 82652 92607 73688 79367 84540 79025 79211 73008 81599 61121 72963 82070 84449 80555 82828 81358 53667 55632 56253 54648 49915 48180 46731 51761 50554 93684 93684 Ethyl 7-epi-12-hydroxyjasmonate glucoside 25054 18346 20788 18483 20289 14404 11548 22681 25374 24339 23605 22413 17327 22839 24524 12328 31514 28159 23109 17225 14161 19007 21246 14031 18191 14605 14244 16485 13426 15198 17885 21547 22160 16381 13896 15312 14997 15303 17258 17900 19078 18675 21049 9105 9105 FA 16:0 232486 153587 139622 131390 148487 163027 144377 124950 115976 115792 126552 116566 132215 136981 102875 91724 119717 144058 130843 124334 119947 151816 123724 117436 162697 149972 117753 103013 121634 114243 104254 127401 127642 127722 135458 108981 115052 134629 148899 121432 133094 128934 114375 145289 145289 FA 20:4 46541 114978 74948 69657 60117 118700 84948 121336 118285 139858 128595 26010 42955 34388 61568 71330 41241 41492 48469 43249 33041 46749 39206 28896 57681 46230 55237 46245 33870 53349 72703 42193 43396 51616 61861 58727 59409 62864 60553 53715 69386 66828 64746 0 0 FA 22:5 23664 60465 44010 28344 33895 68688 49121 52939 53409 78680 64039 10713 19824 0 26252 33852 22447 20603 21154 22547 16023 20831 17185 16679 27483 18023 23820 14832 9622 21689 26795 19553 23573 19422 27540 28355 24515 27991 23559 28024 23454 30513 28197 0 0 FA 22:6 148007 400664 227121 215354 172273 345244 309742 317102 321492 441273 435521 55970 110274 67261 164694 243633 164965 123086 156827 108145 69245 102272 98588 66205 162066 114671 136657 90698 73857 157532 202783 123981 125292 133226 182462 188968 181283 174177 184007 204377 179082 186200 173826 0 0 FA 28:7 16763 11352 16680 21747 19593 11771 33170 0 21101 16081 20213 19568 17985 21520 28368 14546 28951 19933 18228 28901 31198 24605 21773 15950 16404 19298 19847 25154 27604 25709 16181 21860 20075 24201 20817 20916 20706 19054 18413 16842 16865 14387 14623 0 0 Ganglioside GA1 (d18:1/18:0) 25731 19306 25969 18071 27928 27231 28286 33026 28099 30364 18343 15975 10185 16844 19654 10924 23444 17334 17251 24935 17976 18409 13777 37759 41376 17380 15930 21498 17134 26892 18309 24492 18680 22677 22947 22675 16587 15645 21204 22185 22680 15306 16877 68237 68237 Ganglioside GM3 (d18:0/18:1(11Z)) 116483 274823 214481 207541 139479 183731 78976 133043 145198 125667 100815 147720 118360 132858 182377 182117 67304 131312 193168 135984 195848 152231 122173 189057 187661 121416 293456 210796 181014 189146 236903 223714 207846 146519 152038 157601 137816 149252 150761 177523 162725 203539 197035 0 0 Ganglioside GM3 (d18:1/16:0) 0 5335 0 6452 23034 29300 15114 7226 14492 13253 13817 11160 9290 0 10507 0 26123 15328 11883 13515 10352 12099 14618 16557 36227 16993 16387 30137 12684 12652 11198 14601 13361 14391 13114 15916 14751 15909 13014 11391 14007 14003 11745 6152 6152 Ganglioside GM3 (d18:1/20:0) 14537 15743 24788 17832 23010 20503 25758 32428 25223 28081 19613 18364 11872 14566 21991 13911 26397 25538 21621 31192 23690 19012 16477 38446 45832 24495 20376 22603 16928 26736 22429 23184 17997 25803 18673 29322 21583 18881 21428 20505 25782 19312 18768 41779 41779 Ganoderic acid V 10410 10291 10101 13916 7029 7526 10365 0 12200 13162 11660 10513 9121 0 7529 0 12165 0 13850 13497 10565 9355 9835 11665 13094 0 0 10127 7443 0 0 0 8239 9190 10050 10387 8363 8251 7949 0 0 0 0 16596 16596 HBMP 16:0_18:1_16:0 51256 81403 61992 46869 40963 58654 38664 47275 73241 63804 56900 48156 52853 47298 61504 97217 57131 72031 50786 53622 42490 46315 44735 42102 48711 80066 102130 87220 42145 61623 55291 60828 54144 44076 61319 61752 58113 54462 56913 60270 58031 62438 61710 0 0 HBMP 18:1_18:2_16:0 161538 253713 218193 176759 169566 203579 164964 177689 268662 238401 249493 203647 217310 229866 235955 293000 200609 300314 191630 222723 186296 161106 194834 151700 170794 298413 309867 347953 178583 239061 217512 228942 202060 193879 214845 242258 207923 236456 226736 229339 234329 220532 224377 0 0 HBMP 18:2_18:2_18:0 25462 41597 30616 21602 24291 26264 16135 28594 31697 30480 29876 20293 25560 21019 32751 35503 29700 37187 29339 26726 17591 19352 16799 20617 32113 30963 38948 38188 23734 25380 27655 28686 25054 17292 25825 23845 26223 26176 29948 29231 31032 35839 27332 0 0 HBMP 18:2_18:2_18:1 26071 55757 32329 26483 25816 42001 21237 33690 55887 42591 39129 33240 25999 30769 35373 49955 43842 44575 26597 31927 24506 24352 28166 25493 32457 56513 51334 61756 19514 43904 33757 32516 32481 31224 29832 33146 25234 28052 32489 35562 33111 36542 42221 0 0 HBMP 18:2_20:0_12:0 26653 37563 33888 30080 24805 30852 22319 29485 38188 37896 37450 29765 28438 31067 37340 48243 34644 48164 24667 28515 25194 23037 26893 21554 23806 44333 45309 44890 24913 37944 30431 32236 26824 27370 33604 32441 28388 31784 34480 34423 33168 32716 31054 0 0 Hex2Cer 42:1;2O 10129 25512 16015 13697 12520 19311 14674 11784 26298 17757 19536 12404 9211 10022 14992 17405 14139 15695 17489 13306 12888 15620 11825 14027 0 16371 27358 23500 13568 14801 17930 15628 14444 11311 14099 15480 11687 14990 10902 13959 15616 14205 11750 0 0 HexCer 14:2;2O/29:0 63334 17391 61085 44248 73483 28738 57189 35814 37007 47197 76576 49855 84701 47135 112532 82271 107408 81463 34178 49863 32242 38936 67703 41504 79612 76848 65756 63772 72343 78119 21318 60340 36312 45553 62556 56888 57987 57092 55676 65073 56366 57498 63095 0 0 HexCer 17:3;2O/3:0 6556 6551 5514 0 6704 5928 6176 5877 4557 8167 6438 6211 5569 5435 6065 3521 4929 0 6227 5664 6877 0 6137 5643 0 0 5251 7578 5841 5406 5434 5833 0 0 5715 5209 5957 4992 5653 4795 5618 5254 5469 0 0 HexCer 18:1;2O/23:0;O 919347 284140 916533 671556 1005716 399387 894357 511371 540176 609643 1215782 703359 1383707 668203 1532341 1303209 1372028 1119250 427429 729302 478157 515272 837716 555899 969426 1051821 774058 903684 1014563 829698 251887 777468 436334 594444 866202 895247 834402 816202 828086 800531 876554 766422 782638 0 0 HexCer 18:1;2O/24:1;O 11190 0 0 10025 16088 0 11893 0 8783 0 0 11166 14346 7768 18723 16923 21344 16995 9659 0 7786 0 9923 9152 17475 0 0 0 14640 12281 0 13320 0 10584 10951 13298 14668 13514 9337 13199 13092 8875 16445 0 0 HexCer 20:0;2O/20:0;O 29148 20593 20937 25127 19276 18188 0 19926 0 0 30575 19124 29086 17804 40575 27860 0 36213 0 0 15541 15374 0 0 29203 31215 20297 0 26169 29363 20991 21198 22557 10002 19004 21282 24756 0 23647 0 20273 24426 22085 0 0 HexCer 20:1;2O/19:0;O 81424 16310 86421 50950 73155 34784 69284 44519 41576 48429 98282 61470 107123 59542 145105 102202 130086 105957 36372 59238 43013 44868 72322 49504 97687 88860 68025 72038 93453 68831 20293 77888 41395 50195 55231 74657 59530 74180 71103 63060 75107 68203 84231 0 0 HexCer 20:1;2O/24:0;O 49616 13836 49227 29526 48294 27168 51300 44119 21908 40829 50644 37188 60065 53656 84663 51819 79230 59844 17946 39365 24759 30585 42206 31355 79522 37220 44221 0 60622 37251 5632 47093 26767 24606 45124 34611 42325 43585 40244 42362 42973 44319 37757 0 0 HexCer 21:1;2O/22:0;O 168452 52460 200750 130175 228964 78820 184944 113000 111908 149819 247028 152897 306324 151968 327256 238651 263600 262615 78720 146665 92451 104702 163809 122832 211204 213865 178326 170173 205706 179878 51347 163228 86229 121798 170699 181336 169018 157129 173466 181711 187962 151632 184372 0 0 HexCer 22:0;2O/22:0;O 13557 4553 14269 9093 17762 4851 14164 9267 7237 10192 16581 8761 22727 12264 29792 17751 21387 23678 7570 11168 6145 7108 8939 7413 19379 10778 13242 11573 16533 9824 3673 14724 6720 7331 11517 15653 11841 10832 11365 12205 9859 12975 10365 0 0 HexCer 34:1;2O/9:0 127063 44988 143330 100740 163417 58441 135740 80584 75753 109698 158179 116075 195067 105145 235378 160277 220131 183150 73064 99082 67075 68419 116036 90869 177552 134194 114324 129878 145547 114966 37467 122906 81365 86080 117514 120245 128569 121407 126345 117975 128220 125861 121237 0 0 HexCer 38:0;2O/3:0 54786 17686 42933 37930 67882 22508 46866 30476 37863 34753 58617 39880 85370 41366 101356 62831 86991 76638 25646 34949 22710 29739 49299 30774 66945 63757 44049 46840 64173 55280 14496 59700 32330 34250 41879 39934 47471 49752 49773 61427 50587 43080 50560 0 0 HexCer 38:0;O2 109643 29194 93157 69370 111688 37884 91310 66461 49593 65243 122781 80699 151507 86703 169611 101273 153232 116957 48141 77661 46737 49929 85983 65976 128221 95269 79042 87976 115762 99737 32577 121896 55627 64537 91109 91559 106521 78666 79996 95383 101111 90862 91256 0 0 HexCer 38:0;O3 203438 126540 180265 184748 225689 112733 214035 150191 145700 148173 212333 177110 317275 170523 361716 246446 317823 271651 170751 169351 141091 125612 188894 193757 248910 261241 215139 263216 208224 264289 99643 214136 155524 173745 185301 201928 207439 208092 207690 204196 186379 206254 218087 0 0 HexCer 38:1;2O/3:0 682280 280267 650499 451722 695061 343190 646327 346597 496634 626383 928253 482971 836976 506070 1032368 786342 1061712 907842 339706 536302 348673 324338 630556 425242 742620 868991 612543 725916 612193 619020 179919 600126 356105 417893 551323 580260 534224 508258 524660 528113 538468 545446 538571 0 0 HexCer 38:1;O2 503937 135683 334616 240642 348209 225052 367081 206569 196745 269188 408648 206195 571992 318704 664799 464206 633279 459642 203506 317910 170467 173675 331848 258133 500053 399561 326751 361912 437237 368133 83944 392201 273246 242659 311708 342221 325224 404161 290527 341517 350086 368267 368459 0 0 HexCer 38:1;O3 690106 164707 625270 445635 740984 269096 746788 427492 306444 393556 770959 556644 986213 608053 1135005 865531 1109716 826370 318713 531279 360369 378153 621578 528438 825672 748745 543484 651094 757334 587000 181101 578990 384077 425063 505414 576602 566117 526602 538744 580217 587274 604392 578395 0 0 HexCer 40:0;O2 351917 87912 309340 199219 358666 148265 257294 189349 180935 196694 394337 257075 546858 260286 552296 363719 431689 396730 146206 255569 147624 162688 266329 210432 441754 275878 262468 280054 374357 295739 85555 323133 190937 214559 282386 270213 276322 239655 264936 281932 279473 322681 302704 0 0 HexCer 40:0;O3 1174808 787587 1225444 1042218 1486161 727511 1157317 784694 868631 998415 1567786 1061925 1766025 1013198 2159942 1774720 1770379 1767997 891596 1198508 980775 764905 1266302 876408 1635222 1245334 1364812 1296907 1423476 1445774 600203 1352311 881599 925825 1288497 1126038 1111070 1267707 1227812 1211184 1273272 1297259 1241081 0 0 HexCer 40:1;O2 1471407 437932 1337025 882587 1490971 610133 1224613 687727 778317 935534 1435314 977558 2052999 1073188 2137044 1570621 2172480 1773214 671710 1105340 741621 646284 1115789 890155 1873694 1219304 1267750 1208218 1503727 1271966 363858 1484968 838076 812725 1141584 1130419 1148235 1138034 1107676 1096730 1275357 1350941 1268340 0 0 HexCer 40:1;O3 4465589 1410379 4530764 3448246 4913272 1945816 3857852 2583697 2755708 3792364 5855536 3695267 6682706 3649014 7423177 5999218 6010167 6785887 2302934 4643227 2382034 2429148 4110240 3587344 5231907 5354064 4998934 6022273 5901571 5073926 1275319 5512361 3338943 3398150 4317700 4177467 4039479 4491824 4126419 4303605 4400068 4583385 5001882 0 0 HexCer 40:2;O3 67509 22592 65974 41770 73118 30903 67585 35900 34273 53584 77004 51077 93735 51621 126533 80246 94698 93970 40192 54840 36759 41444 67575 41343 92113 74971 56737 57284 71824 57078 19292 83646 44862 52520 67961 59826 50571 62486 63623 62069 52472 57913 64997 0 0 HexCer 42:0;O2 579088 163804 644107 403184 704147 253661 543963 333977 296113 370818 749478 457013 924448 462155 1095045 709552 976073 782641 269858 415311 256653 265606 500025 363023 780634 627073 497828 499538 662709 482227 147137 582559 343380 338295 509649 502495 501679 475144 536023 589057 510953 553803 546167 0 0 HexCer 42:0;O3 657848 173085 681594 464676 742390 304346 662065 381620 323699 517418 783269 536114 953428 477790 1165191 813401 1030109 842744 330044 619656 307283 353496 544498 418480 907772 709316 608076 699784 794422 694660 175666 645705 363036 379240 624417 556878 612936 543036 597412 590597 615837 673952 629164 0 0 HexCer 42:1;O2 3953338 1075380 3956817 2168517 4258477 1487097 3458716 2152003 1842863 2585848 4442647 2765296 5487020 2888182 6604050 4842204 6351393 4893939 1577749 3039000 1743959 1836848 3109391 2418580 5702208 3749375 3112774 3262015 4273066 3061358 863725 3808603 1929131 2060799 3171577 3087733 3254802 3260969 3353021 3520644 3748240 3706567 3558705 0 0 HexCer 42:1;O3 72610 0 75628 65428 96081 43144 0 48721 57234 63165 89981 55042 130764 80545 136128 98823 115373 124303 51303 76156 50148 50839 55754 60436 98579 85824 74048 82502 108759 85575 33029 101013 47251 58368 69541 81273 81431 88843 84782 89759 83631 85586 101474 0 0 HexCer 42:2;O2 2416417 817289 2530194 1609246 2876481 1182252 2485217 1368767 1364999 1874777 2886860 1909376 4057522 2103238 5013960 2828972 3988819 3357891 1177373 2150502 1389222 1193482 2410867 1728014 3260289 2859732 2241688 2403676 2990707 2457813 679592 2636397 1478943 1668180 2289677 2345275 2036454 2253873 2344493 2112346 2413700 2403252 2459824 0 0 HexCer 42:2;O3 685147 231825 792601 503080 783158 341010 714305 450174 413278 559120 881616 550971 1029490 538554 1306521 918197 1099627 1010498 412653 663402 417661 469306 668446 510169 924679 902679 798929 696526 777346 718713 207659 696349 446264 467711 622908 643425 636166 613499 652034 645551 641110 690376 655774 0 0 HexCer 42:3;O2 308962 90032 316446 153661 346061 136097 283485 158072 139137 185551 378179 214919 373107 243384 427654 288473 451691 301731 157125 216490 127913 156187 226589 157392 435540 289094 258115 252235 338015 251477 63383 297998 176675 198648 215294 224878 266274 232529 222536 223464 298945 325028 224291 0 0 HexCer 42:3;O3 84352 26966 79557 67389 86626 41415 85872 49785 39543 50695 83911 62980 107834 61447 137478 88795 132569 90000 45466 65659 44198 50334 84971 56465 107353 81447 76775 69601 88373 69563 26236 75062 46979 54877 65776 66260 64038 60434 70782 65160 66866 75280 70737 0 0 HexCer 44:1;O2 60804 17817 59694 35792 80738 30209 55860 36161 33041 47814 79926 45076 96960 48909 96593 64512 92006 75071 26142 50193 28632 27460 54202 37072 84928 58381 57947 53299 70475 50462 14999 62853 32395 34749 49686 54879 49390 52102 48842 49054 54494 57665 56508 0 0 HexCer 44:1;O3 170196 43183 174074 113555 206003 80413 167764 95068 103520 125030 225497 139653 260226 119258 319057 203703 285094 240226 82187 150021 78645 88958 158630 108657 242003 191499 166947 180869 211359 172846 48543 178389 98913 100133 175950 174534 162791 165852 167486 157647 176984 173738 166752 0 0 HexCer 44:2;O2 68253 17772 57438 39848 78682 27919 62450 36589 34985 52278 72643 53372 110078 51133 118981 81341 117460 89735 33019 55421 36115 37074 62286 44871 90381 66240 55123 58294 77852 61272 19525 69873 38953 39768 62254 59661 49474 57066 51367 55248 64603 60856 64104 0 0 HexCer 44:2;O3 64822 20970 77138 44582 67093 42343 80983 34340 60375 43676 95263 54959 101633 46289 117189 86971 129351 86597 30295 67243 35387 49680 68833 55253 69081 79793 65469 64851 67472 57143 25726 56623 45724 47796 50580 52475 61241 59803 76493 48963 51729 58779 65505 0 0 Hexylbenzene 124641 99766 97507 96827 85159 80636 75182 147834 143344 130267 101555 98600 90158 117124 102985 66918 134891 156268 140345 74507 70971 84797 77486 69673 92293 73812 97254 102360 46650 69217 85614 89064 80840 60571 85265 88646 87805 81426 85837 87892 82724 79163 88460 73418 73418 Hygromycin B 8259 11177 9758 9508 9581 10319 8850 5234 12096 14406 14989 7154 6692 9360 9926 11555 25497 11325 8495 0 8966 6478 8755 7536 0 12430 13930 14841 7364 8408 10608 9904 9061 8794 8778 7156 7802 7871 9868 8329 7644 9999 8513 0 0 Isomaltose 2082510 1105393 806706 1448672 1857530 1692145 728742 2041885 1282264 1194219 1357467 995725 947927 1398957 616419 604753 569322 1581383 864927 1250658 806586 1346561 913125 533408 1647715 1769428 717559 679991 703325 841340 1258138 1518129 1144774 998912 1115502 1118897 1150940 1129209 1132049 1108481 1148794 1249599 1213328 0 0 Isopetasoside 87269 87773 94393 82950 77641 72582 69172 84177 95447 75653 81128 84662 80222 81216 86988 92460 75685 88528 93360 93997 80453 77611 90853 86569 77517 83398 87232 93693 75145 87883 83399 90631 80104 90402 96008 103185 101501 94106 82711 84018 84017 92520 81043 0 0 Janthitrem G 4413 4124 4985 6441 3432 4948 3317 6305 3343 3190 3595 3992 3353 4900 6267 8026 6507 6522 5252 0 2568 3624 4577 3933 2409 4016 6554 2172 3829 6035 4600 6939 3755 3043 4987 4848 4963 4870 5066 5079 4755 5814 5380 0 0 linoleic acid 39569 36873 37999 44524 30408 32856 39437 33771 41956 49356 55729 24906 28850 0 41587 0 31396 32149 29595 32983 24905 30970 27221 20497 37516 34746 44280 36433 34657 35078 41150 38468 28757 39865 26610 30069 29925 23197 37833 29436 36269 27792 28638 9018 9018 LNAPE 16:1/N-24:1 39274 46403 51475 49397 44716 39714 39876 43320 57081 53480 58957 50212 64703 40494 60530 65433 86333 88067 27433 38552 47082 43318 52086 35266 54150 73736 67676 66469 48429 61628 35820 52010 49734 43757 49825 44186 59270 56339 57245 59474 46247 55512 59206 0 0 LNAPE 18:0/N-17:0 21079 24177 17831 20302 19771 23691 16311 22181 33179 29695 32296 22324 23656 18458 21269 39368 30161 26986 19172 18043 21225 26195 22319 24145 20752 33910 27669 24008 17353 20877 14545 19283 19864 16692 19860 19749 24358 23714 25393 22828 20651 22687 21875 0 0 LNAPE 18:0/N-18:0 104418 147153 127691 100635 90960 123962 86722 91740 131128 143729 156660 116887 82078 97610 111719 154058 144276 151256 113521 106488 74077 92761 97135 78260 98113 135505 127489 145570 95712 132953 98280 89798 107785 106562 107125 116593 113530 116362 115851 114703 112161 127461 131740 0 0 LNAPE 18:1/N-16:0 1288843 1374166 1621559 1274450 1405860 1399960 1503643 1110955 1489487 1320757 1371242 1481402 1528044 1378296 1530415 1780358 1657711 1760471 1207901 1480330 1618999 1421135 1568096 1419310 1136174 1907347 1761127 1698469 1247721 1813006 1338120 1519052 1579712 1584546 1544477 1556502 1540639 1390279 1566415 1555585 1572660 1642552 1547721 0 0 LNAPE 18:1/N-22:0 60217 27107 72764 44114 76056 33993 53809 40225 38884 49519 81458 49555 86563 49517 94574 80596 84649 81074 29919 54106 31259 38739 57230 39896 83758 62928 63083 64839 73256 52311 21583 61223 39196 35787 59186 62673 57209 64901 58123 62397 66750 61700 64043 0 0 LNAPE 18:2/N-18:0 23449 0 22393 17176 13697 15513 13547 14577 24519 0 25046 19269 18252 15194 20902 19882 21489 30551 19280 17137 16956 13485 18604 16836 22724 20830 0 0 14207 27770 21164 18496 26807 21934 16446 14382 19452 20075 22141 20025 18420 20987 21131 0 0 LNAPE 18:2/N-19:0 356038 440163 383441 424798 430941 410522 339476 390259 532629 552073 623437 420752 509470 349688 329391 347778 478106 477548 332466 345647 346657 279945 355729 299247 388636 454280 357231 422518 264933 383924 276525 314998 345189 381522 394833 435110 356731 340333 398768 390693 391171 385036 431765 0 0 LNAPE 18:2/N-22:1 206608 270018 172647 184761 179919 199004 134447 191112 259652 248851 274980 174401 182745 162373 185337 219612 239688 232978 173726 158983 169754 123062 169766 114808 214632 250150 182051 262516 166370 256331 179758 204294 166068 201908 170545 193246 180827 177030 196008 182425 209340 239500 212183 0 0 LNAPE 18:2/N-24:1 38442 39808 38006 25879 24959 26721 28936 27317 37756 40367 38050 33480 39496 31966 35376 33050 53453 53494 31606 31248 26496 25707 29156 26761 27737 40949 35603 40254 25711 35192 28666 31745 30280 32828 34966 33730 32901 38483 32770 27320 29727 32924 34559 0 0 LNAPE 20:1/N-18:1 271156 513146 338195 254209 234561 289742 192947 291558 352658 330352 323948 297078 255847 263417 268870 259685 268571 357821 252856 266672 218906 246233 270449 286486 275068 362674 362298 377136 226736 296978 279698 305278 247540 209507 254541 281480 283427 308097 332457 265843 301613 293076 305999 0 0 LNAPE 20:4/N-19:0 161887 173565 201526 223075 181897 242611 184443 186355 280002 244008 272353 259831 279657 212256 201964 249319 313509 234602 184145 179144 212449 180412 235301 177496 178021 304686 227818 160410 184021 218917 156054 188476 181550 201553 154176 221804 200238 192548 219015 214745 208648 240011 228042 0 0 LNAPE 20:4/N-22:1 248822 352579 246454 303667 261563 358529 242651 285522 463602 371803 349316 253737 343303 285041 337166 347687 419848 441220 233347 266248 243935 234080 242088 230092 320504 396842 311428 440600 264228 399875 260885 305075 323864 272520 298871 314927 353933 341841 334912 339012 330839 334155 336582 0 0 LNAPE 20:4/N-22:6 1242696 1401670 1199551 1077976 978342 968403 1473024 1130864 1618528 1315221 1168594 988191 1372994 1212504 1463850 1651197 1914972 1500232 1360899 1225642 1214847 1255434 1130059 1227065 1353735 1831994 1586186 1529579 1225649 1306416 1227052 1294100 1206454 1240406 1477861 1345688 1348162 1298098 1337660 1294524 1321409 1353518 1392059 0 0 LNAPE 20:4/N-24:0 25947 31529 22372 26714 22507 29721 19430 27596 30039 34963 42804 22154 33063 22264 41161 38663 39233 35743 23499 26448 23391 23393 31247 21341 22779 30111 30844 34849 18941 34162 17715 27080 37770 26220 31907 27797 28803 33199 28062 24073 31241 36357 34459 0 0 LNAPE 20:4/N-24:1 95228 135229 102351 95838 75892 114858 94512 99950 137134 155022 124820 90489 115330 116479 142052 146170 182300 188239 87527 103374 93416 96791 116051 84429 97965 187919 154438 164450 96264 124110 101725 123948 122601 109343 124132 110897 115961 116962 117177 116532 138538 141269 147939 0 0 LNAPE 22:3/N-18:0 61713 94858 94183 98030 70985 97184 58195 75072 100788 102792 95364 86013 96413 69873 91696 108537 84397 130158 65748 86360 113310 61249 104519 60989 75205 133394 98342 113269 73252 136078 79620 90709 91655 102145 102788 89324 95024 95314 101611 94550 110289 101252 99325 66178 66178 LNAPE 22:4/N-18:0 425759 612828 444504 465216 423118 552467 334345 418102 595877 612909 661175 425987 483218 406282 495576 548331 519823 704570 377617 421488 346805 315408 475712 335627 410113 539807 485559 681124 322476 543209 396870 456107 529727 401302 418960 546453 471266 479921 526833 471334 508418 597961 469289 0 0 LNAPE 22:4/N-18:2 0 866734 867719 932587 798509 925562 891804 0 0 943819 1034049 1065238 950933 1022066 972533 1097359 1076296 1082129 887901 971513 1055835 864847 1150991 0 0 1180980 985687 997142 766250 1122900 842897 903532 871570 1139070 1031644 1004282 979970 999602 1017794 1052267 0 1067678 1053157 0 0 LNAPE 22:4/N-19:0 96125 174115 129954 116663 114903 146678 78221 145946 196187 216895 170543 126074 141619 82685 108263 126654 139649 200238 113854 99665 115781 98531 135752 115182 150368 201686 159570 136987 75236 203168 105122 133400 96737 110129 133342 133322 131616 149643 131777 133966 131163 115355 128063 0 0 LNAPE 22:4/N-20:2 307831 295250 283180 262068 234054 316403 246032 296457 323619 309758 314754 294111 366787 266339 265354 324181 417670 344506 234270 275448 312400 257621 268825 236019 297616 364273 303838 303421 223215 360265 282034 286076 293292 261125 291359 247793 334499 295386 306439 289905 310590 290344 295118 0 0 LNAPE 22:5/N-16:0 5444795 5549700 5398102 6736552 5129720 6160141 6378560 5336447 7110800 6851087 6869670 6940075 7254618 7387069 6514272 7502235 7648110 8175823 5846442 7195488 8099959 5845978 7766520 5877272 4355433 8315729 6621017 7873015 5876319 8159588 6594706 7057049 6716370 8503800 6672408 7313363 6393830 6946947 7662127 6946209 6759761 7434041 6840343 0 0 LNAPE 22:5/N-17:0 178200 190659 180200 150829 162404 104905 164591 219448 226385 209646 261482 169529 189644 0 152414 211168 214149 241110 161837 176905 136927 0 210358 157152 133127 178401 180415 136342 0 212643 128063 158678 163947 171511 160907 186868 167374 176418 118837 180204 149119 168544 182447 0 0 LNAPE 22:5/N-18:0 3930216 4457916 4060071 4020093 3576205 3934314 3345690 3758032 4577251 4077940 4925587 4294852 3878633 3519646 3923842 4418646 3836090 4481396 3699488 4245199 4280189 3756263 4098779 3700877 3913948 4467977 5061644 4450273 3647521 4664957 3709731 4106813 3983144 4159508 4109861 4157676 4299823 3918416 4238772 4254780 3911611 4031737 4318940 0 0 LNAPE 22:5/N-18:1 654832 799828 663460 0 0 624291 563240 0 0 814167 866582 764238 590446 684591 0 810697 946556 796127 0 641656 0 0 632445 644152 546787 821438 733576 697235 586696 750235 585371 0 650469 642175 254309 0 0 650874 692124 635635 705766 646549 631797 0 0 LNAPE 22:5/N-19:0 146069 180283 158253 163570 182980 190262 139789 194351 214949 223981 240313 171819 175649 101249 130467 209360 202322 206501 133607 127749 151027 157458 192364 150860 181848 198207 185030 161148 117883 180014 143054 125570 149894 179528 148394 150642 174778 155077 176443 162036 173952 190658 156067 0 0 LNAPE 22:5/N-22:1 107209 142599 111802 87616 88688 124995 83906 121847 188997 145453 147286 105373 113330 93665 104279 139616 161794 157014 108530 102056 99260 90441 103207 78659 131295 152871 142163 127628 78528 136010 96153 112408 107262 84417 110239 123176 106248 121628 120062 117226 126582 114838 124346 0 0 LNAPE 22:5/N-22:3 187176 259828 229149 198752 171034 254396 244623 218094 234150 260477 194130 271211 297313 229470 298623 317641 383491 283478 213012 183005 363329 234877 253289 165094 212627 382889 281787 249765 222192 360508 200780 294389 302086 311031 249096 265085 253359 284438 230988 257680 262619 265832 292302 0 0 LNAPE 22:6/N-14:0 565395 438700 403613 539259 412843 408377 620375 438462 590709 478861 651706 500147 493497 502642 621118 637207 677596 629094 503271 584189 547675 674377 518687 519919 521727 577809 688392 688364 597770 607974 446357 525704 582889 619803 550426 515616 582564 484632 508633 523350 569496 538784 573015 0 0 LNAPE 22:6/N-15:0 255544 235996 232458 232764 206741 265551 201235 255204 291444 306242 265568 219666 287690 148805 285577 339903 328154 296542 247170 214034 209058 287698 280596 285507 237660 316535 350031 203402 217534 281294 203443 226518 261669 231659 314941 222357 240946 228478 290072 286100 265351 264551 266064 0 0 LNAPE 22:6/N-16:0 16419 21829 10712 0 8813 17484 10251 11559 28024 26127 17695 17449 0 0 15027 22376 23185 25612 14438 13870 13663 0 13826 0 0 25057 20290 0 0 21644 15762 15041 18005 13474 12655 15637 17953 11423 0 14337 15155 0 14644 0 0 LNAPE 22:6/N-16:3 18178 25891 17901 18128 14345 16518 20757 19905 36767 26488 22973 16221 24945 23773 37632 44189 36138 31221 22244 23464 28793 21356 27374 23550 16117 56473 46726 41108 17563 26844 20046 23852 23571 21344 29637 27396 27246 27698 25878 29870 26379 28129 22258 0 0 LNAPE 22:6/N-17:1 263854 350234 297993 354948 347323 413188 315291 365491 472821 450461 376509 311160 354796 309046 321967 368391 458054 360414 312651 331521 311267 409131 352541 369590 302576 494445 388518 316792 328986 376569 285259 358234 330379 323165 413872 405886 380304 350015 474383 388072 353758 417697 352678 0 0 LNAPE 22:6/N-18:1 7944366 7451401 7810202 7547445 6730679 8947884 8556021 7639804 7782446 7006879 7500025 8508593 9206857 8712880 8501868 9169542 9778608 7666597 7846307 8652640 9496949 7579511 8424300 8187727 7586960 9386926 7134068 7322551 6999211 7911091 8884298 8519431 8215301 9051475 8944319 8413628 7925294 8149880 8453646 8188706 8479240 8216865 8211920 0 0 LNAPE 22:6/N-18:3 1869800 2340685 1853630 1580718 1381019 1712264 1565211 1559563 2353420 2138226 2234911 1775720 1799891 1792858 2318100 2366590 2654532 2700358 1937730 1744157 1783176 1533320 1675562 1734311 1587962 2708014 2434908 2554978 1752984 2080942 1744517 1902654 1920277 1903551 1810711 1923301 1788133 1990733 1967193 1937283 1880217 1919186 1968335 0 0 LNAPE 22:6/N-20:0 112790 125759 96823 89077 96829 96215 83149 69824 88540 103120 130624 101911 108254 76889 93595 123464 133537 114569 81634 90426 74571 99909 0 85865 98184 100662 116365 96293 109535 81133 94551 0 96627 80054 0 111532 84217 94061 97993 127635 113402 94704 125114 0 0 LNAPE 22:6/N-20:2 350303 400516 411456 328391 260932 408587 362461 354179 387130 370326 346347 413563 417705 381065 418563 539514 579635 380161 300103 298812 432547 440500 424258 346029 423161 359040 393548 320017 352284 331959 318392 346558 381686 363114 362387 364506 328838 304316 338589 370460 448865 372305 435184 0 0 LNAPE 22:6/N-20:3 1227873 1655587 1178624 1326762 1042752 1534174 1464177 1353132 1711251 1471309 1434002 1282043 1374090 1310514 1912982 2037019 2181871 1671932 1347195 1409290 1439345 1354572 1318456 1214089 1346263 1835440 1712640 1536862 1416852 1287798 1238656 1564080 1657779 1346735 1612482 1566951 1494295 1416444 1541393 1714842 1619810 1571875 1455868 0 0 LNAPE 22:6/N-20:5 484424 588645 376723 341026 188221 333927 379875 358203 550636 341952 438018 343242 333304 368008 431463 543138 578873 567371 368482 299337 356903 361296 294772 325608 427641 665040 603919 523347 339232 396790 274479 339369 352447 373943 348983 339221 354297 400738 412865 372103 469939 424471 428203 0 0 LNAPE 22:6/N-22:0 104816 133386 96283 85279 76608 113041 89042 89442 132343 158271 190045 107588 0 102545 129455 175181 120407 150571 92778 102923 97429 73570 91239 85119 0 149681 188594 150665 82295 128515 90613 124627 99236 105620 89525 130561 103921 117671 121876 112696 111107 133492 119350 0 0 LNAPE 22:6/N-22:3 879090 724195 732635 965048 660259 990630 1375157 835701 934000 962803 700597 996621 1049121 1073852 1001614 1265598 1721810 1114803 768846 754850 1510546 1085516 1189275 809523 859539 1320215 686447 871952 1017020 1063197 778967 944274 1154738 1395591 842986 1039763 1026035 989534 936844 1055360 1018487 1010633 1039922 0 0 LNAPE 22:6/N-22:4 4804366 4716936 4516397 4421833 3324106 4603950 5109901 4630178 6946849 5850411 4745661 3894244 4887846 4815535 6559638 6200366 8770209 6622838 4938250 4690659 5268635 4735870 4891815 3713731 3866235 7169376 6493566 6415607 5171289 6258665 4191824 5844100 5832905 5384053 5604349 5692473 5281065 5425657 4993690 5254152 5224590 4990742 4980722 0 0 LNAPE 22:6/N-22:5 1641431 2059196 1484667 1819795 1049774 1584636 2027835 1613195 2149454 1626601 1985550 1942018 1609103 1801636 1945689 2711961 2836749 2153969 2001807 1552957 1731819 2132367 1578205 1758198 1720501 2510252 2787485 1980482 1809159 1767477 1426533 1899556 1796436 1898313 1993427 2067162 1941849 2035058 1815742 1917760 1987550 2056668 2032682 0 0 LNAPE 22:6/N-22:6 728990 742092 576881 567019 480375 747875 828799 574623 780496 838484 758586 600664 450960 493936 892929 818900 1214119 767467 644441 631613 564004 610433 488924 409397 690159 898196 866618 789856 609927 647008 531434 630962 560723 627716 703737 681254 732112 540517 638882 763389 682340 674495 632074 0 0 LNAPE 22:6/N-24:6 394747 450269 385138 315326 244277 482459 384274 380483 438990 414061 277842 326392 364907 309076 400760 440694 536198 406398 335915 268206 340762 388263 327295 308288 386175 500233 437563 389331 393516 357084 273430 378642 361005 343195 367730 388665 363366 359407 356404 395004 326298 413040 408665 0 0 LNAPE 23:0/N-18:1 15325 6765 19020 12343 19441 8396 16704 8952 11652 10191 28100 15260 28122 13191 29964 21897 23371 21013 7252 12565 9789 11778 15827 12179 22368 18185 18120 16263 20117 14254 4836 15633 10359 11306 18251 15089 15985 17011 13808 15482 19697 19949 18164 0 0 LNAPE 24:1/N-18:1 27609 16063 39314 27124 39400 16170 33948 21758 18441 23720 36149 20032 51217 36272 75474 41226 59728 37784 16223 26205 20299 19766 28266 19212 42697 36571 36667 35147 40215 41801 16203 33045 23803 18142 32426 30735 30938 29874 33091 44447 28180 27974 43501 0 0 LNAPE 8:0/N-15:1 16102 15425 19191 28881 19006 22230 18166 19968 25648 15262 16877 14218 28734 21417 22824 30975 23762 39460 22099 26586 15347 15444 26501 20042 16750 24072 26033 23933 23811 39728 22898 27861 21921 20041 19852 19693 19903 19630 18562 23063 23274 26504 27153 0 0 LPC 14:0 13426 35566 19102 21003 14822 29035 20291 25095 28590 34232 35718 7682 9621 9483 20225 27343 20417 17479 17021 18222 9118 11682 10637 8485 21258 18598 24403 0 13567 17919 23151 18840 12749 14331 0 0 0 0 0 0 0 0 0 0 0 LPC 15:0 42166 62235 52343 53864 44069 55639 41856 58238 65932 68772 68141 40723 44914 38042 58524 55961 47959 63826 51776 45636 41722 44781 44436 46500 51150 53636 68656 54988 44205 56558 40991 49662 50998 45666 41115 41407 44455 43445 39509 45539 43651 50980 53823 222267 222267 LPC 16:0 290444 722827 476353 670744 357449 504493 312008 421667 628203 646998 590520 346668 439404 357289 525806 582262 340440 699969 532502 451588 496095 408463 458571 452068 576996 574860 857656 849391 537619 721859 532482 613569 615492 390227 412348 414612 410176 460824 434799 479595 457909 511469 496868 0 0 LPC 16:1 165185 353944 242006 361497 214609 487647 362913 354795 460342 557433 576322 113384 174586 135719 257180 403361 298283 301032 161753 188730 133636 130405 177452 106090 184217 275994 307930 266106 143351 333847 229623 197963 194492 203558 212601 204555 196827 216405 236670 235063 225537 256124 261106 0 0 LPC 17:0 16705 37296 26990 54349 26037 37043 19703 34258 48797 41330 43016 32105 38746 23171 38531 50412 0 51208 41327 34991 41084 34725 41988 39890 49808 61935 84407 68598 51301 60107 31128 41317 43957 40541 0 39836 36009 41784 39266 42259 37192 42547 40863 0 0 LPC 17:1 12108 31423 17800 21190 17519 35704 16457 31368 37465 42330 40609 5937 12003 9225 15905 21264 19433 20704 12047 10005 8106 12726 9867 9451 16194 16787 19387 13263 9887 19257 16127 13192 11535 9430 14031 14527 14819 14611 15171 15328 15599 16901 17421 0 0 LPC 18:0 0 371456 202364 391735 252310 271666 153145 202154 365559 378213 0 271065 280768 216382 307580 328392 0 365053 416094 361175 323825 243152 355701 319143 381605 276109 404980 613463 458951 531208 282891 417901 400839 316815 263739 0 0 271837 0 295615 317601 309762 287197 0 0 LPC 18:1 186040 477078 333348 329694 223202 354933 208784 256769 334798 421597 413161 214007 236628 191294 313897 391419 219464 393461 257921 276951 271597 221123 249205 206003 304554 300096 484247 399257 272525 388341 312659 328622 328641 231709 247173 252660 258093 267851 277149 294658 291178 300366 299128 0 0 LPC 18:1(d7)(is) 4403991 4246774 4033785 3871693 3706280 3647824 3815822 4030214 4559291 4264139 4455581 4231035 3670509 3603374 4202653 3898307 4370608 5062557 4404036 4032181 3764440 3703328 4035675 4214064 4187609 4766555 4439663 3996134 3552690 4185752 3635734 4024036 4510103 4270600 3535166 3580316 3647732 3649873 3560821 3931209 3867677 3926377 4026673 4144163 4144163 LPC 18:2 322620 823696 580808 524805 427297 611919 343258 480658 554662 734497 851072 272050 362863 282063 433664 413095 293305 579934 423603 413316 343744 302301 329427 263774 478675 413513 658249 556464 330680 558282 502316 527577 432266 342124 329603 355239 329821 352826 387849 381115 404823 425806 432456 0 0 LPC 18:3 37278 93660 59123 43628 42537 93770 43656 71725 78985 112927 116470 16182 24053 19824 50854 63128 53715 47913 34520 35921 17957 28511 24885 19889 51382 44418 51446 0 21428 48224 50476 36127 30943 27779 29736 35475 32821 32399 36857 36838 38627 41430 39991 0 0 LPC 19:0 97508 231636 144105 205520 139775 166666 69670 167910 263197 189927 195763 112115 137113 85329 150113 159133 92227 199733 189983 136012 144144 125038 109061 146485 213764 135910 247306 247060 179509 177787 138279 188667 163518 121942 154025 149872 149007 155219 153934 147631 162308 162401 158196 0 0 LPC 20:0 112447 322741 180593 226854 157347 186491 70845 158843 255396 222357 177766 165936 134840 110827 180555 211117 76826 276692 180967 175649 133788 144545 132954 154055 323461 138357 354703 366528 239699 266070 213553 231056 226669 124009 179076 192755 193455 176965 185212 178310 176163 197253 193493 0 0 LPC 20:1 50832 112408 68673 109551 57931 84253 47627 83274 106917 124959 90766 63098 100850 62807 100795 122671 70334 100829 92971 75728 79546 92230 102585 94015 105155 88936 193921 145497 130163 147014 86929 97268 82036 70102 89460 80562 94017 83258 101022 72787 88310 93859 93512 0 0 LPC 20:2 8528 22941 14842 17398 9922 15060 9643 12403 17596 24129 25782 10900 12588 11713 19580 21457 11637 23751 13744 14819 14605 13882 17045 15972 19559 16148 30667 27399 17745 26472 17281 18410 20224 13472 13831 14308 14360 15844 15904 14067 16695 19001 17796 0 0 LPC 20:3 49443 144470 81111 100947 55615 117850 75066 95842 116141 161610 168227 41658 57462 42698 85683 113814 70898 105539 59785 77265 57673 59645 68192 49577 82225 77873 135069 108703 60704 112668 94052 83748 77709 66803 68547 70367 70819 68950 72370 78932 78939 78507 82313 0 0 LPC 20:4 392060 1001871 673392 652167 518254 945393 546359 790754 973389 1151742 1103073 223822 431043 299854 718448 868752 567969 662386 517167 505199 292159 420695 403109 336703 567146 561111 895280 614002 379962 699554 691561 543829 469557 457566 445123 453624 455608 459033 504087 515713 509838 560752 561444 0 0 LPC 22:0 50886 88020 55770 76306 54204 55084 26525 58712 69227 62316 57664 49347 55924 38259 73359 53942 38598 73860 65029 62819 48585 56591 50585 64290 85964 55873 108172 101655 75938 81786 71196 75446 70549 44847 62287 57008 56685 59210 55501 66125 73924 66660 62627 0 0 LPC 22:4 18201 52543 37016 29260 25391 54191 30911 37491 47824 68491 54863 10579 20808 12777 28064 40055 31083 31187 23542 22444 17996 17983 17281 13386 32057 26697 37026 25347 15863 30874 29393 27289 23638 19597 20921 23106 23719 26108 23225 25778 26602 26212 30251 0 0 LPC 22:5 56924 136317 86116 93719 65965 145614 97559 111843 139577 184271 218929 40502 62535 38445 99452 155749 107988 106369 78481 63311 52449 68894 61026 54871 86676 103486 150075 83467 54703 95356 98124 86145 72761 73626 63088 74627 76826 76450 82175 83280 83036 97318 92693 0 0 LPC 22:6 481936 1227640 783367 700858 593360 1431916 821604 936940 1283750 1587627 1510964 246341 435989 261173 758436 1230978 964831 670312 655611 529427 303842 518369 369242 351947 744324 636440 951442 493891 366571 686598 687878 565507 488380 465891 504928 526587 516137 548805 567719 608785 616720 655064 665305 0 0 LPC 24:1 14127 33543 19323 27101 17024 21068 8062 19358 25510 21810 20625 14386 18399 14805 26109 21652 13739 27495 23047 16964 14766 24925 18588 23577 26690 17294 43848 32565 23933 25560 17643 21985 20250 15342 16412 24416 18013 20540 20495 25714 21681 16363 25586 0 0 LPC O-16:0 20640 54106 38387 49629 32294 36496 20479 34759 51097 46885 37614 30323 42809 29119 42475 56980 29293 49901 34296 36906 36968 32039 42156 37676 47827 38594 73738 73089 56258 54260 40660 46226 49436 39211 36758 36094 40551 38459 40696 40618 42147 45133 46295 0 0 LPC O-16:1 46278 116835 74987 72402 64568 133557 80723 97379 114086 145430 146754 30521 44058 38635 72402 94852 73737 65125 56862 57515 36316 41546 40181 34403 68470 82473 87484 81670 42325 79686 56669 57249 51403 38417 65108 58350 52450 59081 60628 61269 68166 74038 64952 0 0 LPC O-18:0 11230 32383 20163 22640 14803 19980 9871 15526 27861 20874 18476 13109 0 0 19264 17625 11934 27839 22940 19508 17435 14179 16488 17527 28716 19664 32469 40733 24132 23095 0 24520 23438 14418 20808 19159 19079 19660 19143 19693 17005 22579 21111 0 0 LPE 16:0 12889 24304 20951 20006 16514 23725 20004 24319 23135 25144 19408 10779 13107 16076 20421 23317 18743 24306 27173 21587 18769 13480 15440 14210 17311 17069 33666 16723 18244 21908 26398 25576 14996 15746 14187 17903 18424 18923 16270 20384 16655 17762 17967 0 0 LPE 16:1 7770 20857 11475 18013 12509 30263 27248 19863 27016 33445 34717 6379 11494 6666 15258 32635 20295 18097 7180 14846 7252 10161 11681 0 9269 15825 19628 10518 4545 19935 18417 13522 9285 11126 11447 11507 13349 12056 12527 16327 11810 17682 14390 0 0 LPE 17:0 22642 86998 40749 48521 44979 104154 60370 78736 85739 117203 101901 19915 26407 16974 44520 55851 54700 36895 41408 31385 19956 28263 31313 24358 49255 33325 37902 26597 22438 46623 31730 35513 24294 27490 35836 36454 34637 37900 38365 33467 36772 36333 39605 0 0 LPE 18:0 1751606 4324310 2508920 2516025 2198784 4237379 2543213 3071315 3346007 4623009 4540889 1028063 1495257 1212054 2112138 2840743 2350264 2088416 1910639 1562835 1107883 1418986 1409276 1179143 2262824 1774495 2568416 2193300 1426243 2415824 2137989 1602767 1579067 1453577 2126764 2095618 2159585 2358594 2217165 2207273 2186051 2382060 2422223 0 0 LPE 18:1 173238 333233 251029 240804 196001 423089 294231 281952 361625 531977 498238 81114 155531 109635 218192 309384 274904 245306 130762 149015 100498 103989 131636 95342 162027 227303 224567 174161 114570 234451 189705 134626 140453 123670 183513 193115 184858 186053 183398 201674 201227 215560 203655 0 0 LPE 18:1(d7)(is) 1198809 1153352 1123496 1097391 952436 988649 1090004 1134997 1260968 1306208 1214654 1065886 933486 963788 1133782 1069254 1197824 1386573 1181254 1143988 974714 1002240 1048912 1085257 1113866 1248948 1293764 1150366 895855 1101682 1062760 1063520 1194925 1201035 1016980 979207 997928 990904 957430 1028577 989210 1123472 1107674 1002719 1002719 LPE 18:2 58463 149461 115701 82698 69509 145253 99227 110880 130230 187206 200226 28758 51123 35916 71710 86682 58109 81807 71918 65499 36690 44373 44609 32820 69969 71998 94412 52071 36115 87814 101168 74174 52664 49804 54683 54675 58095 59060 63261 65288 67716 72782 74611 0 0 LPE 19:0 52373 142336 81177 79244 70272 156317 77568 154227 123541 150678 155148 22467 59285 30054 49311 93618 67025 64395 36972 39023 30887 38643 30587 28847 62286 45118 70800 42438 26500 52817 56668 35878 32117 30645 61213 73130 61074 66361 81412 69100 69299 76844 82131 0 0 LPE 20:1 28375 57758 42532 39388 29837 73943 45704 44602 61133 75252 84024 13643 31925 23538 36117 46983 46686 37411 15812 17662 18276 20491 20229 13887 35054 30553 39901 40087 16712 40596 33834 26919 22704 17137 35878 38312 34928 38152 29509 37675 41688 33986 43918 0 0 LPE 20:4 179863 409482 317341 308094 213391 467542 304181 358849 438588 612008 548223 77491 172554 118378 289960 347041 267486 270364 188303 195906 109933 143532 175021 99071 204875 238100 270874 195133 119138 273079 313252 220613 191940 185291 177638 183246 177787 196899 187039 206999 214759 233627 210998 0 0 LPE 22:3 20819 48614 40248 35492 23336 65047 42802 56977 50200 76865 60625 10299 0 14578 33010 50267 48832 21405 15316 17098 12906 23038 17936 6520 21987 34904 20122 15692 12117 28579 21755 14473 16113 15562 28278 31246 30323 30174 32908 30481 33030 33041 33384 1878 1878 LPE 22:4 28126 68461 51198 42708 34909 69913 46884 56956 71973 87686 69611 25748 32610 28154 45722 45354 42587 48607 43078 41379 24529 26887 32758 29709 45497 38103 55117 32590 28684 51915 63402 56156 34873 31553 35798 39648 34330 38573 41282 42784 42001 46704 41390 0 0 LPE 22:5 56740 98892 86617 92510 58257 121111 102944 127541 125861 144622 188125 44027 60851 53649 94742 116726 68935 112758 91785 83165 49351 61460 65744 58620 85543 88033 119152 69801 62142 106945 114050 102146 72695 62269 66120 62328 69840 74166 64032 77261 79899 83665 87963 0 0 LPE 22:6 1015614 2769541 1759261 1624060 1344642 3036281 1914252 2271941 2749006 3456993 3606226 440823 837254 607538 1664236 2321781 1562526 1481543 1326731 1199355 528395 973264 816362 651689 1543558 1305176 1896613 931974 666571 1645623 1792118 1154870 979625 992981 1116177 1102834 1096515 1133824 1197491 1207362 1263193 1356903 1348538 0 0 LPE O-16:1 324983 812744 503466 435027 490971 983731 671531 739930 826069 1003345 1023117 208658 304829 218790 530289 585339 551742 386630 342593 345360 203884 323647 250325 259383 478018 352769 512887 366498 258646 427033 444866 308063 257489 251334 380557 405545 385916 410743 453561 435277 457032 488613 501575 0 0 LPE O-18:1 248455 473396 387951 259396 306872 394644 223301 398915 333279 383811 409473 192603 383724 245627 288269 374666 270791 366270 196018 212205 121799 182334 191537 193723 371828 309513 442673 369047 227605 266800 248952 225837 204653 147772 307400 307567 299702 318700 292838 347875 352788 348107 353635 0 0 LPE O-18:2 239396 501388 333449 249149 363043 478312 472935 474617 583436 605182 606798 178565 235774 185097 512186 353403 305751 271368 294307 298305 139477 179635 248840 184520 346691 224152 284027 287389 255304 257582 196619 280502 154312 152518 237909 229856 255135 247828 263406 242892 260879 275159 285741 0 0 LPG 16:0 22787 56271 38723 37508 25245 65583 34043 50762 59570 91423 95083 7461 17007 10701 25554 48297 32092 31144 19287 15921 8393 12928 11913 9051 26488 23423 34128 17297 10103 32000 29875 20080 17513 13530 19647 20626 20855 21705 23514 23299 24711 26512 28264 0 0 LPG 18:0 8495 21326 17513 14678 12727 21108 15247 15709 21430 21510 24783 4769 8648 5964 9604 10349 13597 10378 7728 6185 4953 5255 5262 7520 10143 8352 12601 8601 7599 8728 8107 8362 7959 5555 9892 10466 11845 11721 10253 10382 9686 12614 10413 0 0 LPG 18:1 19644 34586 30268 31494 26265 27005 23932 30883 49514 43508 40678 16277 26062 19360 26184 31527 17385 39751 20138 16358 16256 13869 15719 14140 17918 22924 30032 29189 15056 23197 16656 21722 19986 13584 18283 18448 16929 20442 18585 23398 21837 23167 24531 0 0 LPI 18:0 24653 47439 39611 57560 47021 40916 31651 60178 73764 55257 52634 18028 27319 20409 32255 38935 19694 41661 22526 19739 14823 13823 19272 20090 27539 28010 31187 35630 22324 27177 18345 20063 23547 17432 27489 28939 29721 28591 28918 31747 32061 37137 32652 1792 1792 LPI 20:4 45472 77169 69834 70199 60767 57216 39221 40290 72672 48532 56117 29140 63792 46765 89953 48730 42145 94135 53245 51179 45327 27987 29911 43583 55523 96632 101811 88123 29552 66526 42553 66295 68583 42819 31606 32307 33187 35642 34137 36906 39699 40707 48254 0 0 LPS 22:6 8967 16544 16017 17180 12805 14305 13997 14629 17977 16310 18851 11390 11951 9424 19881 18214 9158 20205 16936 12817 11201 10293 11563 13061 12320 15246 23608 18104 14443 15960 11558 18327 16095 11485 8849 8478 9467 10202 10863 9280 9898 11920 11272 0 0 LysoPC(16:1(9Z)/0:0) 20960 65291 34365 37177 33275 95611 58724 45654 73587 107608 93424 13512 16352 14252 40548 42794 61250 31654 37750 32126 17395 22654 26363 16396 42460 24101 34776 37083 31415 49159 29729 30593 28189 26314 29302 30920 35761 33606 30451 30084 34965 32559 27245 0 0 LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) 9375 5868 7371 14388 15215 20829 24455 22307 14412 10336 11317 11975 19026 14410 15676 20586 17204 22634 26779 24492 9449 18652 20499 22830 9371 14425 15839 6735 19130 23131 17719 25977 15977 15741 17711 21446 22057 20751 19015 20027 25624 23456 29147 0 0 LysoPE(22:2(13Z,16Z)/0:0) 15318 6766 11561 16699 9282 12749 15747 16186 12904 7516 10163 8313 19518 18961 13191 23801 23423 38041 12045 17691 10831 11157 17906 11766 8556 20159 19088 10648 12242 25843 17407 25903 13553 11393 13169 19706 21171 18660 19966 21561 20670 20424 21068 0 0 Maltulose 0 0 8509 18619 25135 18991 0 0 22203 15829 0 0 0 0 0 7791 9703 25983 13146 0 7846 17150 0 0 18649 0 0 15245 0 10399 0 0 11774 10013 19427 18803 19236 14865 16883 0 14419 15881 0 0 0 Maraviroc 90145 234888 142249 136937 136784 220904 158577 154756 176323 214920 232075 68224 73373 60555 116980 126560 118763 90833 114770 89520 74676 94159 80342 67213 130626 76165 104579 103653 98646 129488 98518 81591 89451 100411 105963 107417 114332 123643 98678 111747 101011 94510 116092 0 0 Momorcharaside A 9235 25317 16026 16696 22601 17273 10197 11156 20233 19084 13951 14477 15574 7333 15074 20682 13268 12807 12684 11091 9656 13198 13809 14064 16145 14565 17066 14170 11666 16951 9964 9382 15127 15978 13557 11884 13764 12828 12858 16202 14464 12699 15638 0 0 Muricoreacin 11516 0 0 9778 9741 0 14106 0 0 0 0 7680 0 0 0 0 8674 0 0 7956 8003 0 13206 0 14983 0 0 9015 7143 8852 0 0 10756 0 71913 86300 89952 99282 94357 105961 121220 144302 152346 2554 2554 Nisoldipine 0 8421 8079 0 10656 8452 8534 8216 0 7731 7116 9133 9642 10484 0 5189 7447 7188 8292 7840 7566 8188 7684 8847 0 7167 9081 7744 7746 7304 9755 7855 7473 7801 10689 12069 8888 11085 11372 9265 10157 12055 11822 9497 9497 Norgestrel 0 7624 0 5404 0 6579 3458 5484 0 0 0 0 0 0 0 0 0 0 0 0 0 11206 4048 0 9678 7677 12926 0 0 0 447785 208590 0 6157 31244 32039 30975 32364 33452 33318 34208 34298 37137 0 0 O-Methylganoderic acid O 12142 15916 9781 7996 7598 8773 7149 13314 11958 7917 8672 8235 9321 12640 6992 11211 6149 12519 10777 6546 7972 10101 7405 7717 6603 9657 9174 11847 0 7612 9903 8071 5703 6326 24888 24172 25301 26420 24866 30524 26607 31074 34300 0 0 PA 16:0_18:1 155238 160215 112601 161327 118103 123245 0 126528 153297 148126 113305 219617 164813 157140 114507 154436 100845 208537 109846 132661 144217 109794 121288 185828 141459 0 207894 243832 178189 0 0 180386 142516 114745 154324 161593 180619 146865 153070 143859 157802 164775 143371 0 0 PAz-PC 12346 4867 8487 11136 13322 13839 11621 13119 10822 7505 7945 7879 11516 16048 11154 15205 21845 26549 14669 18378 7022 8787 12917 4341 9923 10169 14431 9087 8095 18684 15089 24406 10940 11441 22363 21895 21823 25258 26772 28898 31491 32641 37717 0 0 PC 14:0/14:0 300639 317402 256680 280294 208196 191969 232504 248111 274076 229677 282932 262960 198610 302686 279937 276336 295103 355955 278606 262353 243727 140273 206500 199332 218800 376229 332342 450772 305608 319426 312893 263535 282833 312784 319751 252665 238851 278083 279311 282694 220962 281422 255356 0 0 PC 14:0_16:0 3075828 3126472 2852395 3126371 2450544 2786424 3136316 2535058 3668411 3154968 2985888 3040138 2763469 2772423 3471998 3616806 3712469 3922823 3162981 3688402 3184212 2654667 3136814 3081936 2389400 4116077 3650179 4818391 3676043 3496490 3555385 3630265 3579259 3351275 3457127 3570177 3171300 3187311 3219844 3305790 3278838 3136004 3314794 0 0 PC 14:0_16:1 715368 709197 587893 992010 646372 611778 921296 599702 864079 714493 888313 938467 805711 928979 955831 1019904 929751 1094618 704429 926349 931515 560263 862207 624418 633809 1419868 1017731 1379277 906967 914537 980854 785282 842426 1266209 829415 848623 933011 943200 976114 940639 979312 943765 940012 0 0 PC 14:0_16:2 99616 124785 103565 93732 91951 104211 100216 95764 137435 118875 112357 102794 137862 95806 144299 119542 110943 137550 86713 111480 103768 75647 67723 0 123075 152351 133261 132686 85495 97415 104017 97407 90349 108181 99733 93744 96557 102781 95671 109305 102109 114672 119614 0 0 PC 14:0_18:2 2171271 2527143 2430693 2639680 2634713 2328586 2421166 2234994 2919349 2686424 2769182 2440535 2177403 2665972 2538662 2623040 2352038 3378266 2268382 2824543 2632768 1773237 2353451 1893721 2236785 3246341 2748962 3392641 2272136 3055853 2413084 2987281 2335152 2832954 2527297 2544057 2598344 2647311 2551973 2512942 2513689 2619887 2681597 22595 22595 PC 14:0_28:7 102921 160834 129128 133175 128573 156929 142929 125779 193229 174033 150209 144439 165852 122367 162296 155892 247759 153363 126856 129930 121807 135230 128807 130039 156471 173343 147052 130259 100487 166803 99678 136918 137364 152396 142491 122685 140391 142478 143464 149115 139711 143785 148029 0 0 PC 15:0_16:0 389550 503660 331048 455854 436119 422187 305470 416607 439055 413140 328704 315176 377059 297173 450653 442742 361210 392390 384301 404472 419090 427879 361420 558843 493780 410442 550102 400838 466129 414573 429075 448465 372220 305320 389420 441694 415157 471052 436677 396590 391635 405371 422427 0 0 PC 15:0_18:1(d7)(is) 5723783 4856112 5096965 4454383 5145392 4953156 6041845 5922147 4640634 4743186 4221587 5161825 4059019 5192489 4351416 3958593 4594112 4068554 5613399 5091187 4714358 4817288 4179573 5408778 5608102 3918047 4017504 3583544 4297124 4094412 4610587 4540165 4974507 5561521 4682092 4335966 4388066 4390517 4894290 4700188 4897067 4855758 4654024 13887641 13887641 PC 15:0_18:2 312045 277838 276816 309826 386262 298956 251277 314855 363016 319887 312674 241347 327339 306842 327113 231796 294497 341167 237732 285172 302142 230191 316120 226997 246342 390525 296601 350485 234250 289316 307592 318259 253754 312821 320689 276443 309560 274112 344561 305944 309559 306984 309997 0 0 PC 15:0_20:4 768408 1065126 797615 933601 807160 857715 658472 846737 1223967 1118376 1024107 765444 977110 763359 1115851 1173548 1119137 975188 813847 760784 750921 979898 836499 876724 797146 1063685 1298392 831919 844991 869650 801301 863418 934819 740183 1022422 899772 908759 898983 949361 926500 967167 902075 1017343 0 0 PC 15:0_22:6 845956 1042568 804748 707704 829894 981408 698359 822785 1187522 956958 1008297 765968 908193 675867 935084 1109155 1278355 944824 880660 706533 652034 991395 617167 927906 1071788 1065920 1189224 681353 746597 814931 659146 781903 750658 623769 832360 823610 847962 934943 903636 769788 944171 946873 978273 0 0 PC 15:1_24:4 98791 113587 78159 95845 89341 0 89624 99207 108102 161006 135398 84686 101264 66898 90966 123405 138571 126167 85650 101563 85468 0 104623 100812 0 104618 104912 82486 101945 100722 87335 70782 100609 74238 77558 102882 88570 96375 104141 101311 96667 122234 126048 224064 224064 PC 15:1_24:5 330503 363255 264414 297339 311664 420774 346879 404058 421212 344179 377440 405228 332787 210998 352866 474723 494051 246559 299501 282247 286839 405490 270135 358733 504956 279687 342909 191468 286906 331305 214442 256439 342232 238689 289927 311363 317759 302729 339723 302560 342677 331538 324361 40639 40639 PC 16:0/16:0 7883764 8380511 7524487 6959754 7806624 7444668 6824474 7050436 7958363 7483590 7099778 7129959 7645759 6793549 8171561 8106969 7221119 8498952 8262637 8414163 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16:0_22:5 4199645 4532864 4565326 4269927 4251966 4653268 4199221 4487233 4090086 4332221 4182930 4499867 4263969 4288177 4311267 3721619 3880435 3629424 4423974 3921204 4646611 4420099 3994547 4470979 4458033 3584952 3447139 3375175 3811785 3622023 4418758 3823630 3991074 4307043 4187394 4123938 3990357 3895347 3938028 4065524 3839165 4248590 4056427 0 0 PC 16:0_22:6 22541808 22225286 21928054 22000562 22258064 22344666 21961938 21587402 21658490 22311272 21639890 21429422 22287496 21957614 22086452 21236006 21789702 20637242 21606306 21775956 21263056 22038996 22122646 22337226 21423504 21772930 21309590 22016630 21739852 21917354 22169716 21358180 21885144 21970372 21659874 21531774 21847570 22730526 21813142 21823908 21844802 22333136 21523684 0 0 PC 16:0_22:6;2O 209850 204712 182363 204633 121883 185403 130773 222301 230543 155511 176442 149812 195889 188244 195416 333481 189543 295024 150539 155616 77080 146603 134314 152253 133586 235971 224476 103982 128628 191515 194761 188582 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54911 0 0 PC 17:1_18:1 433188 439332 451332 455076 475990 398396 384499 506286 497872 543045 585683 406964 493238 508432 415532 297378 392484 529168 345831 388773 380299 373193 461565 306701 363977 449277 373592 468853 354035 455182 348657 426323 383472 409055 475377 437005 421351 443946 388485 431759 376195 370378 390381 0 0 PC 17:1_20:4 508252 646923 489426 656841 581652 640139 487617 699690 877405 788644 663980 513358 730123 495882 624980 687474 915808 735041 513494 565059 505522 600998 617382 580224 582184 719226 789528 600602 516549 615323 446809 621675 577007 507400 631914 697282 623549 604564 700098 691427 708863 622940 631896 0 0 PC 17:1_22:6 389806 428081 324747 326735 393070 436629 335457 459882 452204 474674 368302 315617 361538 266944 414495 510058 551381 379891 348145 294798 277648 414497 252265 429177 504378 383477 473695 302172 318628 291587 301211 340021 352345 254690 429645 331183 407001 382246 361424 344612 434466 405197 377904 0 0 PC 17:2_22:6 56599 87693 55891 60528 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18:2_24:6 124092 174251 118680 123791 119995 175900 98205 111614 150155 181984 122560 129304 134597 127071 154736 139190 191456 190154 120484 131205 108474 87583 118425 90700 116960 167545 109901 123358 86417 140870 110090 106398 120274 127959 128998 133452 133394 138684 156703 146129 146401 145006 123746 0 0 PC 18:3_20:4 1631495 2083121 1747431 1076851 1470532 1590147 1380040 1669013 2363827 1874079 2113428 1482839 1410716 1648554 2252696 2167536 2281806 2630580 1685788 1251428 1647870 1488976 1693766 1825517 1687028 2641943 2340450 2428651 1712881 1971392 1728165 1818098 1139938 1701565 1785297 1884520 1798465 1827828 1885353 1829575 1869396 1794729 1480736 0 0 PC 18:3_22:6 919852 1202051 871826 894005 873755 1040222 801000 937213 1291369 1158022 1175557 856143 880557 733698 1270110 1399988 1700863 1343173 1033482 859049 777402 949969 763739 1069648 1260772 1464179 1423531 977241 879092 904489 739271 892339 950863 925881 975170 938027 959643 994512 960438 1000619 1048401 1046902 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377032 331955 305116 264833 349372 273683 336684 510724 463445 413562 339778 389510 251330 350812 452104 520765 389430 280303 275278 294826 300473 285006 327667 274074 331066 310564 309830 282650 335552 210943 298284 306707 349413 301619 339941 354924 264311 319539 337148 324010 330799 361130 0 0 PC 19:0_22:4 31150 40209 38238 39590 37445 51562 32355 31116 76062 59276 66408 48621 53531 31564 50002 55618 77245 68844 31839 32442 42189 30649 44892 30549 36286 61658 35811 37460 25268 60388 26140 32151 49193 42892 37863 45950 36395 34709 42409 50684 50192 46902 41724 0 0 PC 19:0_22:6 309545 309430 245171 256279 313935 505158 346784 355183 504340 383598 372547 414585 343225 211954 284025 455095 541421 329094 292259 303897 265441 403741 268570 319166 376916 374742 359330 229486 228368 325900 190919 247184 323416 261773 377243 305760 348352 301715 383028 315242 373831 322571 278792 0 0 PC 20:0_20:0 20301 13197 22927 18306 28378 14489 23755 13286 15969 19597 25819 18233 31744 20310 40808 27312 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150216 0 134681 104202 73020 121447 127742 122752 167086 147160 122423 109958 174137 182765 146603 126314 129083 141181 128641 162112 103943 124538 171268 177369 170943 0 151346 121157 101062 109768 145359 135806 126533 142800 127183 142607 160072 162271 154166 160793 0 0 PC 38:5 5001341 5978072 5154927 4721908 4884321 7117252 4697782 5334459 6159413 6788644 5541515 5517695 5038586 4442434 5581394 7293677 7219405 5291819 6969009 5375292 4520265 5319009 4485291 5745788 6737634 5545144 5976036 4344628 5286846 5605214 4755384 5838187 5459411 4467391 5438064 5578052 5376930 5340160 5844926 5402113 5418747 5690774 5205590 0 0 PC 40:1 510602 186657 444046 369787 521980 301839 501776 265989 442283 537551 766311 446718 612130 413304 743340 684150 940654 759057 290142 458452 294557 282477 496551 341428 475126 636718 561326 681664 493730 602198 141935 478397 368986 360450 477173 485394 458866 437538 451571 451212 456123 447496 462099 0 0 PC 40:3 53958 77407 64419 88067 76992 80149 66025 65658 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264849 279745 259777 309783 295672 345566 206534 217701 210970 0 243914 302387 247690 271095 319048 247025 303348 301227 0 217043 280069 256620 0 250795 0 0 PC 40:8 86196 97104 67033 123657 0 114295 102323 99382 123970 118100 142834 118713 102802 91518 159855 173171 160388 0 137735 115929 100021 104869 102277 113715 118645 151305 169168 142299 101687 90548 110992 110543 132464 117290 103647 99715 100902 111400 103552 129325 129697 125093 121768 0 0 PC 42:2 126753 54800 116971 98202 139788 70970 144161 70174 112657 147299 200761 110907 163792 107448 230763 181222 251778 204244 69148 122618 76682 79741 131987 84001 106970 186479 151306 203441 136537 142595 40637 124622 96655 97961 121638 127958 127843 122918 110447 118119 123660 121483 121280 0 0 PC O-14:1_22:6 163637 205942 149729 107144 77850 125211 66208 91006 150197 161769 179977 140581 86343 101190 115121 185829 144481 154708 124615 134517 97866 96732 94364 79172 117546 198951 269017 242181 107548 172156 142585 116982 117231 100649 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328018 261937 284872 216053 0 0 PC O-16:3_22:6 201570 302607 272989 232286 235049 258330 181365 200421 247096 226478 201644 170666 178753 277504 356653 237512 313917 195670 227298 312761 200675 183619 141442 182882 474179 391291 522621 492585 207340 201489 264621 336473 206508 249684 237830 230355 247657 250196 278552 297278 281543 319801 275373 8624 8624 PC O-18:2_16:0 357801 458724 518472 412746 453694 365872 355739 429400 434524 389169 357751 363832 328270 421666 539804 427051 365055 369333 536585 534480 388203 326598 303461 345856 511492 539631 658803 524193 359365 340141 534712 480379 355718 294209 451077 427251 468122 463905 471517 400982 476664 427606 447416 0 0 PC O-32:0 161427 150368 176179 132051 121590 118299 137909 135875 193152 110496 142649 130961 138068 126243 207239 157428 133817 185711 165694 198612 176574 168646 188580 159286 133634 194042 221293 179759 157231 180103 137002 164104 180483 142836 133301 170986 139573 141518 154425 140188 144088 185895 130117 0 0 PC O-32:1 472064 610823 506722 572257 565439 486713 424185 530621 486989 470099 453061 483267 474614 480363 675237 612629 370525 578738 638586 660623 584442 456618 498221 541968 577723 797608 843763 773258 692023 636741 638555 586109 603001 592271 570367 494702 619111 500307 529157 610879 581373 615487 536977 0 0 PC O-34:0 66522 98803 91636 68258 63666 64033 50904 71235 85412 78450 78153 60992 75718 56554 113577 75211 69487 88439 88222 85169 78057 61043 74135 58684 90235 103533 116142 121813 80393 89239 90589 89140 77288 62885 79425 75419 69674 74945 68729 81587 98363 81184 89126 0 0 PC O-34:1 1082745 1174988 1247286 850084 845644 908470 879391 1084426 1294068 741418 678385 777076 758243 1122343 1373281 883141 783439 820409 1066102 1168121 1070143 674648 715677 716076 1136122 1452496 1470567 1534564 770203 900367 1223163 1188823 724131 669900 937392 1022793 941068 879201 996998 916149 1013194 1106924 973139 0 0 PC O-34:3 330381 304276 369297 290541 420461 358192 370054 403662 450221 356557 384417 323015 339660 446500 416333 322994 273324 379138 374624 442198 299537 238865 323144 241400 331711 422297 396237 507102 322574 363829 384127 399610 309340 375380 391789 362447 375341 348043 359223 369191 328164 335727 373282 0 0 PC O-34:7 26183 32611 31303 0 13204 20755 19860 27727 31232 32045 30930 30629 27172 29799 27161 46421 35735 36596 24981 32433 23724 33795 28066 26848 0 36539 61878 34194 15692 29923 29838 27150 24777 19733 26924 26866 26636 33384 27681 33359 30817 30495 35795 0 0 PC O-38:5 206014 222230 237678 202760 247657 245213 183352 225177 250408 219083 187473 197649 187090 195429 259411 213122 239929 227743 229587 251166 200456 160451 186300 205795 229156 257434 222765 217510 193658 253086 206779 226277 212304 161818 232290 197929 211264 164655 250536 222157 223690 179413 260561 0 0 PC O-38:7 1131880 1218471 1173376 965262 1023117 1412907 1195470 1312330 1103346 920670 940616 1092912 917876 982097 1217462 1388144 1191139 831542 1216318 1106054 984271 1225026 945455 1255722 1494214 881160 1236685 791180 1084407 813364 1023277 928027 881631 901698 1185959 1071198 1035066 1068148 1106845 1073036 1109203 1069597 1058402 0 0 PC O-40:8 164158 143092 158365 101252 96822 161760 150216 138250 184536 150741 107764 109229 0 122142 172572 158289 157627 0 150020 135658 102990 97580 87859 144101 203509 129108 190283 115080 85226 88253 120816 116619 79507 95316 141786 189645 134311 134085 126258 119326 118925 132122 114718 0 0 PC(14:0/18:3(6Z,9Z,12Z)) 536142 680345 510149 582827 535743 549628 454236 478937 689165 628064 640341 552614 524154 506616 741744 656805 675979 864947 507076 552011 565083 397276 445356 488819 582832 865327 703914 747293 540434 602753 577209 577974 536082 565334 556266 524936 498319 530153 608290 621389 634037 582481 599731 0 0 PC(15:0/20:3(5Z,8Z,11Z)) 1383206 1824938 1694144 1644771 1147908 1519027 1220580 1284446 1491424 1538827 1748529 1579792 1667353 1504228 1696176 1761895 1681434 1892873 1083502 1565299 1516367 1383178 1533372 1353298 1358825 1749602 1726451 2048621 1457960 1855746 1572655 1615020 1685535 1637768 1642769 1648255 1632623 1552225 1463969 1567677 1510702 1612261 1684995 0 0 PC(15:0/22:1(13Z)) 155991 268149 197338 234808 218869 265425 163034 204734 289419 236223 314102 206113 202538 166219 201564 236805 323511 237344 197226 171587 159771 146518 181097 158558 184554 273611 232389 202908 185504 228926 151315 169903 193237 192311 180154 194415 196079 190212 179309 217073 211456 239922 181702 0 0 PC(16:1(9Z)/20:2(11Z,14Z)) 34299 52306 46635 52663 40151 51191 39331 43039 79868 56129 74264 43423 47659 36584 39787 65917 64187 70213 36366 45326 51069 36748 43453 42111 37117 55311 39205 56695 33407 56914 29486 38167 45008 46279 56849 55395 46169 50636 59837 49484 38329 59435 59255 0 0 PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 188808 446878 280346 545321 434698 429956 197450 513253 507254 485003 377203 389779 410690 284484 290048 396702 0 323862 490419 298235 393364 429676 287969 378067 580187 286620 419341 438754 405483 491216 345318 405324 320722 278084 370374 458686 408533 411591 476074 468929 429529 495345 428905 0 0 PC(16:1(9Z)/P-18:0) 115320 187546 157806 89004 120314 100140 122932 121158 125708 84544 83646 80158 89368 124017 175970 76052 81738 118781 158701 130594 113956 69373 0 76951 165181 154226 116554 124367 75986 93609 148166 119518 77600 0 88352 87206 106932 104684 121553 108395 120679 112191 108091 0 0 PC(18:3(6Z,9Z,12Z)/22:1(13Z)) 0 18465 12743 14845 11341 16274 12145 14563 19006 17099 15225 14068 15220 11531 14753 21426 23987 18582 11647 10470 14087 11525 15586 8552 12102 20032 17117 17251 10373 14047 11827 13375 15192 14953 13535 12780 13052 18519 12956 15611 14287 15193 17166 0 0 PC(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) 63193 104002 57919 87770 62876 63605 32174 56257 85720 101128 93628 65892 97606 78430 94189 128371 70142 161304 51007 64622 42693 46368 72936 0 0 155478 107548 95423 42218 89090 0 57956 72551 54815 102395 88595 104488 89886 85866 75657 83776 94380 81778 0 0 PC(18:4(6Z,9Z,12Z,15Z)/22:1(13Z)) 15443 19177 16061 18410 14080 15951 0 21431 25635 23709 16845 13891 16284 16280 19413 22224 31578 23950 13770 14637 12782 14942 17374 12859 14858 33055 20192 20436 20583 25379 16805 14828 14349 19779 18716 15105 20852 17759 17983 21806 19222 22372 17133 0 0 PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 119648 193988 146680 132479 74734 134823 75393 134613 212046 170420 171636 114327 221256 141772 151541 306518 94201 204705 153410 104861 97408 111605 128284 88259 110743 303690 232551 167204 104307 149819 132908 132303 146255 101797 149795 153625 151148 149860 139055 169287 157944 174639 158157 0 0 PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 268003 239701 259478 239799 144143 262262 270448 225821 277531 266022 265866 197505 346508 314987 444334 382806 867687 387153 276188 241088 230340 251196 241133 181137 337227 512293 484718 455129 375764 321925 273258 327017 384981 390512 286715 276991 297344 268416 276202 265985 334478 320339 302887 0 0 PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-16:0) 0 146710 147397 161513 0 137824 102811 129367 159186 136754 182205 123869 115859 94498 150227 150266 108073 153372 147414 136305 146570 117379 142991 142863 163646 145873 0 166052 135738 160566 139587 148892 149302 122743 145408 129729 137027 0 134617 126776 146608 162779 135246 0 0 PC(22:0/20:5(5Z,8Z,11Z,14Z,17Z)) 0 62036 43375 43074 38855 48903 38530 28250 62496 51617 54542 45136 52924 28272 57282 55518 75299 56407 39731 33555 34061 39260 42696 37090 45341 52897 61909 0 37394 55628 35705 36965 52848 38701 47227 35129 47149 44088 43816 45881 53085 44521 41411 0 0 PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-16:0) 18264 37180 24249 23204 23769 24078 16140 28001 42634 0 24514 15897 19230 19677 25223 20528 11604 27290 32240 24916 17136 16409 17567 19568 40931 28084 36372 25927 17483 24626 24507 28343 0 13505 24896 23103 0 0 19063 19555 22811 26911 27518 0 0 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) 1137565 1389069 1101296 1246748 1193849 1160029 1216452 1013563 1809094 1753542 1638988 1191397 1520278 1229283 1441854 1778769 3090156 2108932 1271108 1646405 1215708 1279060 1463907 1474759 1788547 2260935 2504092 2090491 1803612 2362368 1359596 1692423 1942603 1975166 1797646 1737814 1560784 1564214 1464896 1658978 1555210 1540905 1574689 0 0 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0) 8503071 10093443 9431167 7579244 7740911 8670642 8567303 9597463 8663510 6009728 6740523 8092410 6155122 8179038 10234032 7366570 6026219 6205617 9661976 8889403 9277174 8634196 6278855 8630065 10633167 7825287 9545493 7713478 7772165 6781591 9837724 9764184 7023217 7288446 7128752 7910512 7745169 7384581 7721557 8030881 8387086 8492413 8139935 0 0 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 739038 912649 917276 633935 857861 987184 763029 671854 833881 912027 963023 764862 905475 906298 1000496 1088958 1536517 887630 888996 794936 641048 688400 656120 677418 1108320 797984 950353 1151941 983327 1033786 945081 854741 813404 1042062 855232 838443 839071 860570 932826 873870 839104 909633 885642 0 0 PC(O-16:1(9Z)/18:2(9Z,12Z)) 27738 36620 24237 27969 31875 22709 22156 29612 36228 31868 31856 22650 29710 23487 32300 26969 25688 34635 25116 28574 27652 18771 26315 20759 40534 40321 47300 34565 21244 27663 26816 33085 23255 27115 29639 18536 26516 26906 28676 28590 25333 37812 41274 0 0 PC(P-16:0/16:1(9Z)) 180767 84468 189124 131205 192372 113836 165260 123498 169453 113176 162013 130853 201689 158507 342478 242173 261405 243520 148900 159441 109177 138224 132746 124070 200022 234503 180439 184873 161805 188303 82593 133579 90250 109801 172544 169311 156849 186038 156685 194443 200382 190113 193129 0 0 PC(P-18:1(11Z)/P-16:0) 0 21674 0 23230 38718 33477 0 20434 28422 28182 24539 18884 0 16923 0 22827 0 0 13376 16854 13319 13113 15826 17347 0 23209 0 0 0 19531 13016 0 16117 19555 21837 16712 18104 19370 0 16518 17868 0 23317 0 0 PE 14:0_18:2 85896 101711 101306 80488 141053 85725 99851 108530 120806 124755 121239 119533 75397 125036 113797 113832 106555 99761 90495 126322 99615 99286 98001 98434 64721 133287 125117 111585 111820 102179 139331 111466 99849 118129 109434 93584 105028 109872 91715 109598 95663 104655 111066 0 0 PE 14:1_22:6 20977 19212 9390 14511 0 14848 19206 17739 22941 15494 19962 16243 18687 22379 19901 43871 44220 32237 16492 17958 13484 19015 18469 13080 14169 39182 37179 46377 17475 20811 20974 15508 18976 23987 22211 18800 22976 24144 22635 22081 21173 23541 30240 0 0 PE 15:0_18:1(d7)(is) 401391 269655 380247 403314 365053 306156 408124 414142 362528 330313 326760 430479 337215 379767 305705 286056 347969 342408 410758 328274 334813 367239 269662 362453 357920 314640 314085 241906 292788 289390 363743 355495 374997 418139 309487 299971 289997 253870 344974 297331 386537 338646 353163 1165450 1165450 PE 16:0/16:0 185784 225093 191532 136882 154646 213104 185161 148817 213666 190415 209407 207781 186662 136972 220633 270440 233117 198261 151794 209687 196110 212568 175515 208494 117719 190841 269033 158505 169580 210596 185530 204784 226482 243363 219163 190467 194980 224559 165642 172609 195934 196772 207732 0 0 PE 16:0_16:1 336061 283141 239947 393353 330615 271835 356057 306783 365320 345740 369774 378650 422230 312837 399237 450678 469231 379270 293665 426032 480999 357906 402364 340152 252953 414224 472775 462312 368907 386507 387917 405709 349142 455072 418507 355291 455980 362274 370362 358788 367518 387070 407803 0 0 PE 16:0_18:0 492246 599272 431701 531672 463191 572216 477475 403157 654947 591410 679534 591912 492876 460254 676897 1095592 825249 701945 468194 507207 480085 546930 496149 519325 502438 735083 730511 605753 520036 635259 525573 525030 570958 543944 581683 590077 554826 590062 648719 611626 633160 610899 647725 0 0 PE 16:0_18:2 2265244 2159447 2262911 1736240 1918579 2218242 1914056 1912319 2095999 2481796 2508789 2128880 2254076 2187648 2022740 1783932 2412243 2604992 1721579 2209664 2178148 1927738 2319821 1807269 1511751 2378498 1978717 2305202 1589687 2444865 2031950 2178835 2260797 2308102 1982205 1995107 2002867 2024820 1939226 2096241 2131496 2258191 2264079 0 0 PE 16:0_18:2;2O 15392 10679 12910 12488 0 11624 4710 9869 10341 9716 12175 0 12581 17332 9321 12776 10691 19732 7963 10853 4961 5312 12422 6625 0 10989 12153 8111 0 14882 8547 9975 9760 0 11951 11967 10901 11714 10514 11456 15051 10777 14251 0 0 PE 16:0_20:4 6281338 6356449 5873246 7435172 5979171 6707471 6096620 6074436 7776601 7532497 6983213 6100380 8497898 6543513 7500697 8467071 8776798 8657620 6006481 7212891 7345150 7226118 8559695 7349253 4725111 7279308 8765998 8032766 6837024 7660264 7169618 7315516 8013989 8486127 7825717 7510717 7264505 6720336 7331429 7524842 6932380 7874759 7031717 0 0 PE 16:0_20:4;2O 22217 21431 22385 28302 13936 0 0 20793 24189 19864 0 0 28422 35526 20529 30542 21552 45958 14479 25088 0 15682 23053 15964 0 32465 26285 18071 15917 30343 27129 21177 19059 0 29368 22005 23945 31123 26519 26795 27473 29366 29635 0 0 PE 16:0_20:5;3O 10241 0 10803 15916 11031 13368 16754 19008 8735 0 4526 8396 14612 11010 9897 20212 24751 29147 15183 13201 6230 13691 19003 15233 0 19759 13286 11174 16122 20724 9223 15843 13482 7439 11150 18596 14980 17548 19182 0 0 18539 19472 0 0 PE 16:0_22:5 5505672 5996326 5750897 6018118 4712670 6253638 5827155 5811648 7179748 7229767 6540362 5970138 6682813 5693294 6027476 7415188 7495609 7944503 6193757 5715338 7200284 6243695 6913169 6314452 5434183 7291510 7526252 7295363 5936939 7723192 5963774 6786514 7177946 7218873 6363543 7138116 6768277 6421185 6612135 6422376 6319753 6135708 7357807 0 0 PE 16:0_22:6 9449610 9527055 8529569 9427041 8218892 9543813 9324549 8691747 9679124 9985817 8979896 10025472 9887605 8523584 9111597 11356271 10170359 9726318 9441663 8673188 10356394 10985296 9462942 10811848 8475997 8283359 10258524 8611435 9122062 9788903 9184010 9448898 9712446 10247049 9525316 8823661 9169315 9089892 9547917 9520069 8969653 10032834 10111079 0 0 PE 16:0_22:6;2O 136227 112867 114527 141822 76169 98287 61659 151802 151117 109724 106302 80747 148000 138191 0 217967 150782 257148 95406 110198 63303 81499 112109 88443 28037 147483 173436 90022 78493 155983 103191 119398 101097 71347 120342 121065 135407 129136 118146 138461 124351 127643 141216 0 0 PE 16:1_18:2 344817 324561 308922 400279 363956 419028 467606 292054 412690 402584 483872 450445 441053 576272 442056 475094 447232 560444 384946 539874 488492 321116 505533 277620 258135 625544 424567 578589 350736 456003 467803 446217 439074 507908 450626 426755 455357 412218 445651 476196 461183 486798 422714 0 0 PE 16:1_20:4 335960 290911 369222 681796 370540 433264 583138 367770 592579 475413 581860 583799 727889 702980 626096 905047 912610 907024 414911 708978 722960 483887 790611 530167 263883 855130 679319 958715 533292 679980 621269 612115 757138 860436 595413 597598 599134 554409 611037 639238 653125 672517 649804 0 0 PE 16:1_22:6 2278801 2025786 1766076 3245080 2426555 2436614 3406312 2132557 3369060 2695917 3072886 3323241 3085718 3277136 2766068 4545140 3883438 4248728 2532600 3641432 3611559 2891207 3559479 2830698 2014848 4483737 3606505 3963467 2819095 3723990 2917159 3187751 3412314 4320425 3514761 3289220 3207941 3177381 3096261 3208021 3395425 3440107 3481960 0 0 PE 16:2_22:6 303782 331436 231319 229008 201226 225245 243435 259757 378742 288296 273678 197490 219759 227788 289088 239677 282511 348560 211727 197570 244225 230371 222619 216346 245508 432090 406704 287139 208508 261145 183230 275050 260393 220759 242566 209462 238073 257825 266798 255376 274164 288693 291535 0 0 PE 17:0_22:6 1476100 1240498 1322501 1166068 1395414 1567314 1198741 1317732 1388140 1652964 1530245 1126360 1315692 1053572 1313175 1588531 1907403 1248296 995970 1151986 1261738 1445413 1178342 1306378 1230224 1332439 1148111 849273 957367 1280753 1003559 1080331 1075936 1058841 1271704 1229743 1175309 1288980 1144466 1296632 1310796 1365783 1352441 7829 7829 PE 18:0_18:1 1750106 2364447 2581073 1830614 2183973 2039299 1562211 1594852 2289424 2411750 2647515 2076024 2412006 1859969 2586217 2820794 2597064 2892501 1659782 2026275 1723635 1769217 2085620 1764376 2216169 2736845 2873535 2666414 2055191 2477243 1672251 2024944 1949022 1962166 2066168 2050971 2123637 2396582 2200428 2124535 2389225 2358789 2358117 0 0 PE 18:0_18:2 11127341 11854763 13169446 10251528 10268006 11114369 9458155 8902076 10649926 11848481 13489382 11307846 11721223 11683161 11988290 10564429 11783878 13091706 10785290 11061485 9279341 9052642 11236632 8553399 9150047 11279402 10929578 12271029 8734722 11541578 10882872 11103456 11592801 12341774 10337726 10836690 11503089 9906173 11493649 10788475 11103436 11149419 11303043 0 0 PE 18:0_20:1 280977 514471 322328 258347 231304 283053 150206 248166 362472 364119 367030 255401 244934 201733 280789 268548 237749 372993 230880 208151 206393 215869 232214 224204 258495 353030 421554 387963 247917 324214 297493 293610 276634 209764 270520 282875 265222 275921 268150 298372 278752 308746 312483 0 0 PE 18:0_20:3 214922 265798 313057 284707 190541 248675 188167 196103 257163 299620 350762 283186 266530 269291 268511 347101 320606 339680 227011 276708 344105 210359 326198 183741 196986 443481 407079 389744 205292 343246 228719 247657 324639 339543 237929 279318 289864 302386 272387 273299 265122 288113 340108 0 0 PE 18:0_20:4 22039404 22585984 22062992 22312114 20530272 22269512 21215148 21607302 22904228 23025706 22566910 20796860 22797314 22413754 22775874 23367870 22885466 23455516 21552422 22508344 22471578 20634664 23727212 21243454 20417260 23379300 22344990 23527878 21559504 23369280 21919426 23183402 23551418 23451580 21648148 22379642 22584590 22471672 23065888 22907428 22037148 22887378 23210910 4577 4577 PE 18:0_22:4 4400644 6678042 6381202 5469363 4956970 5361401 3564061 4610814 6554451 7131766 6515227 5293888 5565275 4642680 5678083 5636388 4825679 7468630 4740748 5730424 5239021 4235743 5145852 4322469 5513254 6500893 6745360 6594111 4641631 6792545 5287012 5582456 6509713 5374927 5065557 5984733 5495220 5289404 5683886 5663279 5998903 5554368 6230396 0 0 PE 18:0_22:5 20137624 21466334 21601980 19912568 19583816 21576772 18021590 19090708 21374360 23381948 22301384 20689860 20034306 20045360 21083944 23047644 23079240 22807924 21672206 20083548 19706430 19736424 20046054 19251920 21269934 22742278 22881466 21777320 19208756 21267956 20952234 20858978 21895008 19898260 20370308 20340228 21061832 21449028 21338754 22440718 21424910 21846442 21411626 0 0 PE 18:0_22:6 24678316 25233004 23699816 23985324 24571540 24428554 24434464 24192028 24656070 23975866 24712710 24915508 24588308 23996522 25294386 25224282 24832476 23511634 23998690 25652928 24270294 24957444 23931256 23903226 22978442 23901822 24035498 24194754 24417206 23792702 23862542 23734316 24814120 24547306 23996778 23521642 23946108 24137220 24528228 24665450 24464588 24786496 24541446 2409 2409 PE 18:0_22:6;2O 0 477717 347811 0 299652 268632 253125 0 474984 363928 402763 287503 331098 0 364915 420431 341911 0 0 328028 290391 275529 312635 278301 281648 484711 499611 427764 230911 427019 0 373905 267395 270492 304178 271100 315370 352513 313822 304095 377081 433844 448101 0 0 PE 18:1_18:2 2274546 2089663 2516916 2129637 2363628 2162741 2391807 1829194 2000337 2104085 2685895 2845160 2966644 2934636 2266206 1781009 2703045 3040307 1787492 2388517 2644663 1990121 2890691 1886286 1540472 2440953 1541250 2245528 1943375 2578405 2206743 2554156 2591486 3225962 2073532 2227511 2223587 2237491 2237557 2330248 2216614 2389179 2390529 0 0 PE 18:1_18:2;2O 48830 45861 46467 38038 19971 30853 16057 26127 30548 34578 35469 25271 50848 54474 31242 34623 22527 50408 21427 27687 15549 14616 34640 16091 14135 57265 31183 26613 12912 36374 39228 31391 22093 18544 39121 35888 34372 33574 40020 34883 36181 38628 41148 0 0 PE 18:1_20:3;2O 68532 103354 84083 79289 89826 79322 72686 57025 71267 96886 88275 87233 121067 116180 83186 67522 160528 102980 63296 82531 94149 60166 99006 44518 83190 153011 98514 168284 72428 94800 134718 106789 104757 149354 77779 90240 89875 87239 90510 112388 140729 103686 92271 0 0 PE 18:1_20:4;2O 90362 106915 91776 118688 58482 86692 56098 89192 115642 99688 96518 74229 149999 120934 85092 161383 0 172069 77982 107565 55868 52391 102606 64388 51146 158434 121182 88443 60621 119893 100768 104101 81946 73720 125988 133963 118085 123677 116509 118203 127036 130918 122366 0 0 PE 18:1_22:5 3621997 3637900 3812233 3277569 3391431 4242062 3515207 3209802 4282094 4298483 4266037 3900401 4783146 4210413 3978681 5086673 5612838 4687719 3856435 4359944 4632731 3367998 3940120 3424663 3398526 5445688 4166798 4143875 3235784 4818494 3998798 4302233 4320490 4601031 3895373 3963927 4043669 3728598 4221061 4311604 4367049 3991793 4338184 0 0 PE 18:1_22:6;2O 284430 364417 327324 370032 196460 290132 147671 256460 387084 339017 357074 252955 428425 334970 278711 498488 195248 484471 261919 286086 189388 177855 296842 169354 214640 582467 413575 301493 169939 339100 276399 324166 261922 194401 351884 324887 351393 344889 318664 326599 341705 331468 333245 0 0 PE 18:1_24:0 135796 46888 161676 105256 192144 72036 136179 83515 80373 113473 201042 106509 220204 103620 264602 156424 186755 182630 64187 124602 72936 75900 119666 90942 210835 134149 142427 139155 170953 135833 38309 137161 90329 91809 142716 149524 137599 137818 140545 143101 141771 143246 135598 0 0 PE 18:1_36:2 19595 7109 10240 8908 18794 6043 11596 7836 7684 8105 12990 6164 17231 9931 20253 8329 27906 16307 6311 9682 5139 5400 5802 7202 27686 15897 10714 12750 16504 10451 4703 13348 8871 9231 11815 10233 11912 11332 10617 12123 11977 13010 11626 0 0 PE 18:2/18:2 1081487 869224 1102221 957763 1093828 975390 889256 907390 1030293 1240642 1409788 896079 954135 1258662 1037439 850126 1031713 1436763 862394 1177914 904899 667461 1142949 685111 714020 1083756 934059 1328424 744897 1263080 999945 1123788 996825 1060107 956773 1061024 1025567 908713 978286 1118130 1010459 1039841 930259 0 0 PE 18:2_20:4 2145649 2195580 2251142 2353506 2053312 2302217 2412619 2051231 2706818 2734659 2928594 2195057 2850869 2825904 2941163 2242674 2830425 3235401 2233565 2636442 2477905 1961800 2768663 1825481 1723811 3244193 2361848 3276501 2101050 2574170 2452180 2595421 2616780 2717627 2605509 2881817 2546646 2476688 2685712 2785916 2801428 2882377 2496167 0 0 PE 18:2_22:5 736246 821900 930384 925688 848662 916164 889022 778866 1102812 1012521 1273080 909593 1038894 960280 1064099 790062 1044110 1152215 820196 1066091 1020831 779108 1033144 722011 752222 1181526 930966 1165617 662734 1028392 840029 959424 896336 1021211 997410 1055925 965548 1016072 985310 1016401 1044000 1047734 986627 0 0 PE 18:2_22:6 14576193 14116231 14438360 13132393 13546637 14411927 14330522 13292630 15961105 15541028 15740949 14289649 14514925 13317102 15219550 15808047 16516943 16089127 15006763 14156540 12888862 13714211 13271356 13888504 12991409 15409568 15181217 15740769 13683851 14575229 13463261 15288523 14141502 14599887 14708917 14755272 14410761 14075353 14943512 14488897 14766987 14939456 15019179 0 0 PE 19:0_22:6 2609875 2764713 2632134 2851864 2789778 3399836 2789881 3208165 4318391 3202107 3679598 3035242 3063605 2319340 2799874 3643075 4149778 3086558 2470202 2568909 2474185 2921163 2424507 2675407 2988071 3079372 2962761 2524100 2117088 2724203 1953353 2412292 2423582 2433635 2731430 2853031 2792420 2639092 2818502 2855542 2899620 2705989 3026474 0 0 PE 20:0_22:5 179586 310861 225759 176949 185390 260203 143695 178156 272759 273242 297684 200343 173928 145589 178645 233894 223549 273111 190190 191249 156573 155431 153198 141040 246481 209354 209111 200790 135401 254316 170838 191928 179120 139894 204872 213276 195570 189316 194603 209012 215850 212612 205319 0 0 PE 20:0_22:6 736084 1128672 844145 721791 739175 889037 617056 741397 963862 941315 1063783 805763 738272 527557 675134 896735 987413 1018931 587219 673316 511699 623294 568801 588729 875220 752276 782909 684185 582947 793493 611776 687139 776287 570811 660542 751841 679992 641695 736062 801860 777541 691105 817400 0 0 PE 20:1_22:6 397441 397610 413899 404363 426551 340951 524023 443260 502244 409877 410760 471262 511329 411828 394737 407910 520580 468925 334503 437448 438331 432173 473805 358004 335216 470931 352687 414370 381884 397907 333036 365398 411879 465025 424574 451674 448335 405652 399090 448412 411639 456956 404610 0 0 PE 20:4_22:0 51667 70915 46076 51140 53263 65554 52521 52365 78339 71242 67181 48748 52199 56673 83477 66906 72669 85884 41997 55132 47440 46089 52931 45317 39838 79704 61974 71204 50819 68392 44697 60299 58680 54583 53837 52118 54274 68220 57774 62212 62551 48284 65125 0 0 PE 22:1_22:6 862707 1006623 639732 735876 660520 907393 750678 865296 1146603 1088720 850396 689799 804929 672051 788940 915728 1046383 1066388 636085 654060 626132 811978 563468 610982 846147 873509 865966 868199 691987 809423 582154 873982 699786 735447 708593 830368 789548 806524 824448 815057 861032 768892 811593 0 0 PE 22:5_22:6 305315 317330 264297 239368 173296 269906 320967 283652 361579 353151 290746 280595 277620 311010 451736 511077 503235 277970 410029 229085 308567 357227 209979 313018 372838 430327 419277 341763 322757 284323 276499 323134 319226 280657 302631 318223 313499 347482 309841 313886 317452 334870 351329 0 0 PE 34:1_22:6 287111 363671 127354 145663 171958 179116 111676 134689 183151 141437 147477 83469 140488 149057 183208 131967 359273 247378 170660 145623 116598 114942 92507 130571 582887 345810 338669 291576 190723 203441 236886 207217 240994 175282 172568 168049 173707 183747 178252 185780 169107 161781 169970 0 0 PE 36:1_22:6 38777 50440 22033 19029 25213 23364 16095 19541 22682 19622 16669 8624 16284 20432 24925 11908 39940 24867 24021 17147 15108 14385 10783 20529 76711 27241 26163 23435 31285 22461 26473 27764 27160 18471 21898 20517 20084 22589 24165 20578 22570 20894 21069 0 0 PE O-16:1_16:1 201893 198003 208489 170462 188121 160384 247876 195943 223760 143834 175036 189510 168295 278977 218249 182848 152015 195584 238721 221061 227925 151959 188735 151934 182958 222244 199859 282132 150394 217424 234843 252832 162601 236627 198336 188544 189724 211979 204841 219621 248357 212165 205641 0 0 PE O-16:1_22:3 162902 204386 187319 269416 183802 203049 132096 170699 218632 225773 225149 161647 183283 180183 200050 174869 171712 235650 221282 224205 249698 139092 215705 157722 199598 263679 243741 315264 191048 282561 187412 192690 192926 206272 180688 197196 213379 238614 260345 222399 198759 254939 225072 0 0 PE O-16:1_22:5 5814442 6661853 5615082 6274305 5713964 6026675 6247908 6263653 7243078 6547149 7552499 6902235 6729337 6213579 6742186 6825400 5008800 7277692 6700281 6973966 6320985 6115609 6972743 6957156 5598730 6019654 7561679 7564952 5697138 7221572 6769140 6839157 6793015 7621349 6615220 6667700 6642591 6504101 6437385 6555417 6365349 7106100 6951182 0 0 PE O-17:1_16:0 36991 58996 42636 34520 52758 32763 25513 30234 54856 57484 31961 23191 34414 30296 35133 49255 0 47331 43565 44248 44509 28257 28035 61465 50278 67590 61694 62861 0 50448 35576 58871 37706 26551 28957 50392 0 53074 42115 43894 32180 46052 43575 0 0 PE O-17:1_22:4 103869 153772 123251 131494 150403 118577 96448 135724 156564 166937 141032 124234 122830 91252 118160 125554 98557 169485 127008 131953 109363 88595 125288 104257 128271 173254 146186 172770 121232 160518 126959 100795 123916 113582 111076 141270 132078 126325 156370 120790 154769 152555 148416 0 0 PE O-17:1_22:6 438156 404537 292481 431502 466374 385761 343197 401233 420089 495606 450654 380062 419667 282738 330594 368649 391915 353666 340863 366217 328848 437860 386524 433089 417911 388362 424541 330780 393468 370446 438972 392672 314968 349284 320191 396845 360863 309988 388426 439143 368282 423794 426487 0 0 PE O-18:1_20:4 1318144 1896886 1623982 1411927 1653534 1461531 1437403 1237303 1362082 1520965 1667538 1520635 1642647 1352145 2522770 1754961 1624854 1825076 1536349 1376094 1444011 1401189 1519245 1458804 1716689 1726101 1783704 2041449 1790157 1630002 1489330 1608737 1443782 1333096 1628517 1494840 1526393 1609789 1623684 1600485 1588648 1627853 1756913 0 0 PE O-18:1_22:1 22749 16530 28419 19866 35553 14008 20085 16461 18445 23144 29531 21586 42650 23606 38040 24363 29272 34430 14073 26869 13659 16969 25076 24674 27886 26568 25199 36155 31251 22805 11499 27521 18770 12397 25286 25486 25394 23600 29584 26150 27021 23618 28743 0 0 PE O-18:1_22:5 1674940 3032059 2167648 1908930 1687725 1873615 1150634 1868816 2493900 2473359 2203865 1701309 1604740 1553288 2402338 2184177 1502815 2395583 2591380 1948551 1675108 1501855 1621615 1772524 2796081 2265697 2747350 2500670 1912676 2453100 2406159 2438555 1961143 1544272 2057362 1960508 1967459 2133349 2186590 2041175 2139906 2146232 2340077 0 0 PE O-18:1_22:6 19424 0 22445 21900 12432 16835 14951 21190 0 25680 20507 16137 12543 16098 23969 17427 16053 0 0 20021 16655 15122 17596 19053 20845 0 0 45477 17131 21362 19198 20823 18779 15277 23356 24111 26451 0 21772 22585 20663 0 33702 0 0 PE O-18:2_22:1 48008 53950 48662 39769 49577 42045 43054 36011 54796 69496 64842 47646 65860 46050 71547 55624 70800 83604 27357 48383 33650 32716 53751 43057 47585 67398 70165 81447 55646 59370 24727 54299 37256 32699 46109 46815 50473 43584 45506 51269 55840 42596 41208 0 0 PE O-18:2_22:5 1232508 1533453 1300775 1198877 1085430 1341776 1250350 1365320 1322867 1034465 1067678 1354660 833721 1212222 1520014 1239309 905731 960347 1347210 1528868 1589807 1101093 946392 965607 1554188 1386048 1625322 1460817 931057 1247805 1601066 1484945 1037304 1360410 1159315 1241763 1044645 1074773 1268766 1444306 1282814 1313574 1237210 0 0 PE O-18:3_22:6 601610 646128 667433 414460 520844 494710 566371 624495 748814 524140 545619 422696 292699 429932 703629 393301 423269 481142 750388 694954 451222 365851 381323 413728 679136 601954 822785 672146 451060 483902 675620 716207 342609 336940 555918 566158 544827 544070 457148 503353 569018 491255 451114 0 0 PE O-19:1_22:6 148482 220633 143338 166594 157721 140660 108189 198355 232341 179627 182268 162864 134730 129379 172398 163212 120199 155945 188985 141823 151086 136236 126863 126955 271944 182188 261901 179788 130297 132739 172095 162355 133914 90860 139632 178199 151159 146624 146382 169225 168274 163528 169331 0 0 PE O-20:1_16:0 71260 143641 88204 62035 78856 84844 47188 72032 101683 83899 87809 66689 53794 52980 72015 66606 53497 60938 72648 77794 52383 58938 50277 58987 87447 83127 108941 88192 58766 64598 76847 71758 63071 49454 74581 77081 75765 69558 75930 79741 76672 74908 77233 0 0 PE O-20:1_18:1 113289 164460 140002 96412 132550 100173 99398 90834 125243 145033 163506 104330 150195 108897 207245 160763 167228 168209 95677 134874 85956 75544 114298 91134 160171 172633 152323 180583 122888 124739 90449 128784 100413 81152 129606 113695 135805 119179 117367 128658 127886 130175 126681 0 0 PE O-20:1_20:4 152358 202097 170800 177704 179738 159795 158087 151572 188417 170992 192678 177471 186937 146369 522404 200097 213270 190530 172022 221963 168466 157796 183306 132467 204098 247575 241797 297167 219110 237150 180653 145202 168512 168072 190798 192207 191907 190509 201840 217832 217481 221048 200224 0 0 PE O-22:2_22:6 43790 78255 41711 31192 38093 40775 31810 40211 83767 46478 40315 42162 0 31155 46666 55593 38342 0 35123 50368 31541 42080 23710 57491 45824 78717 89397 57711 36339 18424 42134 44667 0 15903 30854 46591 54337 41368 44183 45973 48982 48351 34567 0 0 PE O-32:1 321245 483749 321073 368928 353991 346775 261328 321128 471064 382858 331543 355223 310418 417322 446398 355815 229386 419868 423934 524931 430803 363733 381500 347940 306256 598940 655395 667426 425254 431325 500565 522848 362185 439158 426828 383422 363504 378224 380351 432839 375225 447417 434246 0 0 PE O-34:1 655123 1116406 749058 615899 629523 664362 442227 666883 833777 769822 700747 598430 501834 560164 774805 675086 461301 667743 777818 864970 645287 501687 501596 522856 664350 903715 1204105 1147967 670160 736484 844116 906855 553824 566894 730234 682432 748657 715539 735770 816761 723208 728158 725452 0 0 PE O-34:2 3115418 3723984 3971360 2870487 3520111 2758312 3017863 2924580 3611284 2861214 3176172 2787967 2964748 3368997 4566400 3391587 2877126 3395304 3486491 3658424 3868264 2666398 2787690 2953848 3945311 4456099 5082851 5304818 3152129 3337819 3836778 4290685 2549967 2702191 3425563 3236622 3510519 3694944 3364387 3508582 3646669 3564078 3990797 0 0 PE O-34:3 282512 305231 252026 336380 340306 322508 277256 341643 299917 277105 284846 327034 343685 361963 435458 299763 218219 333511 340636 341823 401790 246340 293949 298314 344213 321603 346176 388121 301043 323517 438310 409144 313735 324469 333340 292735 324708 325134 356565 361912 346595 318084 358376 0 0 PE O-36:2 3585835 1576813 3612174 2746786 3948431 1854638 3194437 2439384 2386681 2881680 4717966 2934210 5086483 2917968 6373863 4616725 5051385 4815455 1981736 3224941 2060464 1941036 3183619 2542469 4452613 3958725 3600654 3707049 4051902 3540658 1378108 3306666 2361987 2402679 3209467 3305349 3175912 3150760 3531231 3317252 3508638 3704308 3382735 0 0 PE O-36:3 3124440 1312035 3010296 2378404 4354190 1810805 3504103 2071898 2139748 2683289 3730999 2663519 5391624 2973966 5853310 4284762 5071777 3983441 1886386 2862615 1906780 1982407 2822453 2594871 4270978 3764725 2915334 2992883 3656807 3019501 0 3559625 2169910 2311176 2900595 2994711 3135094 3293163 3244008 3013194 3161390 3134857 3259137 0 0 PE O-36:5 1466649 1630527 1706669 1492181 1572998 1504900 1653200 1488801 1798031 1581959 1792078 1662590 1774195 1714146 2235726 1756690 1600836 1833380 1782487 1644637 1603448 1751438 1904402 1920167 1496187 1518533 1943002 1861431 1981225 2083196 1691390 1765637 1684291 1750942 1803453 1747291 1655842 1706648 1650264 1734612 1603716 1733459 1889573 0 0 PE O-38:3 139580 215095 161369 110861 131324 134511 88938 117312 158274 183878 179498 133443 0 102765 201389 130447 126988 169503 154647 147658 81550 105863 109533 108719 166488 189795 197259 202338 0 135398 122592 121665 109839 90591 135409 130580 132490 123597 135124 133469 0 142675 178835 0 0 PE O-38:6 3144287 4223820 3813631 4069405 3412454 4085728 2971980 4076344 3911873 4509878 3420500 3880313 3906991 3779715 4555741 4032675 2968033 4391273 4734423 3943349 4001127 3611123 3795261 4106550 4558817 4212080 5766207 4288440 3751927 5255174 4510356 4528996 4426213 3952421 4111626 3819268 4015524 3600190 3916413 4040423 4010644 4215444 3991647 0 0 PE O-38:7 16413898 17773340 15722750 16708217 16835360 16569840 15325640 16058821 15832200 17148956 16533199 16638952 15217894 15580866 17607866 17950780 16112403 15833287 16736820 16298584 16230494 17234040 15823212 17935080 16516132 15920930 17235840 16476037 16438131 16750696 17408048 17103896 16730718 16459511 16599636 16418427 15401427 16745372 15990706 16457551 16561520 17351580 16722684 0 0 PE O-40:5 1791123 3093179 2397913 2028136 1966327 2129474 1285147 1796418 2398884 2568563 2236822 1668902 2168189 1559905 2830316 2126932 1619435 2913554 2131969 1906093 1681240 1477604 1811614 1747927 2531268 2453184 2741221 3058679 1950190 2622947 2382952 2189179 2079541 1860157 2101742 1915454 2028822 2091112 2077055 2198616 2328414 2375001 2350460 0 0 PE O-40:7 585660 743540 686424 536931 565387 632670 560621 715199 762844 620995 503951 509372 485724 569866 815223 643938 439966 588959 794993 764805 555816 423619 433721 665604 922314 745080 850240 729065 480887 589319 692486 750933 577933 424348 599555 582559 593798 529022 666185 602887 638110 657671 640972 0 0 PE O-42:5 50147 0 57189 37621 51209 0 38358 28568 0 45525 64678 39484 65833 35028 57692 43482 66794 52625 0 0 30980 0 37590 32846 72870 0 64378 51038 48966 0 0 54836 0 26863 46359 45482 53108 50861 46612 54634 64615 53628 57052 0 0 PE O-42:6 0 183865 135927 135336 101220 124231 74416 104159 152956 0 154554 119761 117289 84678 174255 114692 107984 0 123932 105390 80080 92351 0 103358 150990 121054 178636 137810 107656 0 106357 109136 94897 87172 121590 123534 0 109975 122020 123063 131870 123365 105925 0 0 PE O-42:7 109885 197091 141247 116335 124551 141146 69083 119511 151571 154667 130532 96176 98689 71386 118034 104452 93548 125057 115083 110919 86675 72425 93100 84208 154018 143456 135757 162068 94648 140002 115373 105376 111399 88680 103884 113191 111074 128473 114618 101690 119560 121493 119036 0 0 PE(15:0/22:0) 1268498 1884635 1414959 1410877 1390271 1429002 974882 1042245 1476945 1479713 1384222 1389603 1314287 1189771 1585050 1595226 1451927 1607564 1455968 1524192 1242831 1403911 1413894 1586032 1349097 1578211 1898672 1692557 1589419 1605142 1524968 1490514 1756932 1314974 1366379 1377269 1368435 1593213 1432883 1370146 1480248 1503284 1486605 0 0 PE(15:0/22:1(13Z)) 45202 75255 56975 53524 52310 67492 38567 56051 78450 72311 82465 63935 60586 48262 55098 85513 84643 74934 50351 52241 51365 52061 53241 51042 52850 72366 71701 61842 41211 65471 48249 54618 44649 38972 67817 58565 61103 69089 70091 70365 60699 60156 64431 0 0 PE(16:0/20:0) 0 163114 137078 143611 157528 128765 116114 189682 177358 183011 106158 124141 149821 92525 177000 142461 183906 140647 129033 155817 154888 140142 151615 158857 166552 179147 216614 0 150731 0 144829 156392 161759 114053 147336 0 134083 130849 144755 131464 167633 138749 0 0 0 PE(16:1e/14-HDoHE) 39316 70645 45510 39820 24873 48159 23872 38068 52203 54947 48998 33761 46225 41367 46565 57192 37462 57728 36103 32025 26444 31134 38109 27437 53703 61489 70208 50364 26754 50253 46529 43118 32140 32133 51150 49448 55247 49805 44225 56776 46038 50670 45161 0 0 PE(18:0/10-HDoHE) 174078 180801 153651 126812 96315 144915 124007 147377 142473 117441 128102 115188 122999 166392 156796 159993 106358 181418 134786 112275 93960 89222 102842 98315 94164 142436 150080 66961 61186 114389 132436 117419 97527 81355 103401 99510 111144 117022 101204 122097 139986 138869 140111 0 0 PE(18:0/22:2(13Z,16Z)) 139716 95025 239970 228547 395725 123526 155787 191855 147102 275312 347492 278640 585842 267631 394241 330138 0 303621 166826 157715 163887 178857 234559 167413 458841 295678 250174 270105 349714 216092 83805 267584 151041 164166 351586 322490 330475 347480 368663 356754 356078 348155 342356 0 0 PE(18:1(9Z)/20:3(5Z,8Z,11Z)) 126971 181306 160823 157257 163337 164063 120611 140614 160107 164724 196026 177370 157351 155147 152540 154941 165158 161702 110471 164125 164448 145248 139970 160272 140310 173884 166906 158111 154786 167805 109867 147967 138120 128172 153151 133715 144113 169764 166254 154099 129088 189336 145430 14920 14920 PE(18:3(9Z,12Z,15Z)/22:0) 54814 37494 70101 101047 106403 31006 67536 68009 69405 88115 84950 82965 180652 89702 157984 101328 0 109342 55945 70383 74111 59050 89647 63509 121326 136624 82954 96265 99762 81288 34697 93525 51193 73133 90691 88996 138007 106356 137339 101576 105730 84979 99040 0 0 PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 122645 104176 0 162454 175274 0 129747 131747 190463 207549 198401 99830 133018 68415 114239 0 217963 175043 171030 166687 106863 138194 175804 106010 217543 162051 122329 225480 212840 229923 88513 170391 153653 0 246515 209862 212600 197578 166120 146072 115773 118769 0 0 0 PE(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)) 134339 148957 161680 168915 159932 153521 123288 184982 141085 155182 177201 141402 149605 158159 124687 148444 116907 158291 154847 199955 179476 151318 141592 156239 134804 140005 147100 136512 143551 168248 164653 160919 177386 160123 145144 170475 138259 149927 126202 131233 142509 135174 151625 0 0 PE(20:3(5Z,8Z,11Z)/P-18:0) 20709 24186 37928 27141 21956 26990 21219 0 0 24233 33553 22811 31925 0 39731 38597 32468 36929 26037 24876 34286 18880 26935 19297 35347 38891 0 33799 30711 39077 30720 13900 31291 24798 26552 27060 27346 35882 0 29789 0 22052 33984 0 0 PE(20:3(8Z,11Z,14Z)/P-18:1(9Z)) 2365717 3292245 3206367 3479844 3044793 3153301 2233200 2741193 3464013 3405574 3004247 2888363 3369939 2802189 3430158 3057827 2425666 3777283 2787688 3304013 3144337 2745061 3514784 2875458 3167207 3529588 3850841 4025073 2980389 4179039 3236744 3358850 3842618 3593163 2942402 3558351 2954443 3015927 3128946 3318612 3158958 3507191 3204217 0 0 PE(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) 17884 29139 21642 23034 12200 21481 15683 21379 22316 23511 18032 15825 22017 16783 20217 24700 13137 27468 16280 16981 15496 13593 16670 0 18408 21206 28334 13379 13035 17572 23161 16438 14746 15442 16009 0 20684 19952 15807 17479 23142 18546 22423 0 0 PE(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) 0 0 0 8897 5887 8992 0 9050 9298 16536 10124 0 8529 0 0 14175 8239 8487 6675 8135 7546 3425 6728 5251 11973 11547 0 10785 0 7804 7951 10700 0 7553 10561 11054 0 10475 11305 11194 9252 6907 10320 0 0 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)) 32790 38266 25662 0 26434 0 24765 28159 44458 38872 27248 33716 39425 25113 42817 45640 23211 47366 36075 33822 36148 36768 26789 0 43588 51711 56184 56280 50904 60009 34058 35954 34009 33119 30402 33304 33623 38971 0 40611 40249 40939 45048 0 0 PE(22:0/22:5(4Z,7Z,10Z,13Z,16Z)) 17747 17625 31659 26659 44140 21280 20552 35796 24880 37797 45339 36663 73297 39541 30419 35182 0 34962 24064 24048 31125 31239 28220 29230 52937 22836 19272 28073 40343 28364 0 28768 16346 23502 43101 46357 35732 46107 53861 48773 44688 41665 50873 0 0 PE(22:2(13Z,16Z)/20:1(11Z)) 56406 36377 0 79104 144314 45697 59852 63507 48844 88339 164858 99913 270817 111247 156414 142628 0 137010 57832 73501 63855 74328 90628 67561 169634 106273 109809 100343 135034 77069 22995 125636 57631 71582 112784 125944 153810 163193 118251 150432 130399 142968 145873 0 0 PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0 165318 0 273786 0 171522 131780 180024 189080 207914 171023 206843 294851 0 241411 294592 0 286632 230321 179855 245361 242968 214758 195934 245029 302196 312152 295061 315172 237485 197897 221614 303310 196816 257887 253100 207918 263650 259565 259187 270814 245490 212641 0 0 PE(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:0) 2716269 3823262 2923888 3357853 2957924 2979568 2194159 2531744 3506827 3500718 3649225 3071577 2649784 2380697 3278280 3245576 2224376 3678970 3309822 2922244 3130876 2749080 2761768 3090508 3283062 3360138 4176153 4291206 3070642 3464352 3437440 3298344 3040156 2842829 2987620 3074780 3097151 3329657 3158015 3019731 3117302 3167755 3453998 0 0 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 307462 344720 251329 426971 260830 335094 398851 326513 468853 431997 413061 355533 442876 368167 384294 613102 519626 585303 356215 355739 506739 432699 474668 416763 283389 547233 508596 434042 426787 501396 357273 392872 507657 495797 421063 432480 446293 406844 371548 431907 451320 484513 423139 0 0 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)) 24273 40178 30119 23850 24052 26203 20891 24388 44162 33283 38442 28299 28149 24367 31815 35879 35298 48341 25117 26070 29718 25022 23248 21702 25804 48781 39607 43791 22901 32662 23733 29166 30446 24184 31964 32151 33302 32380 29093 33573 34982 37312 30749 0 0 PE(DiMe(9,3)/DiMe(11,3)) 65236 67737 64774 67832 33999 56851 40709 68470 60956 51098 52732 37893 92314 87234 69896 83113 43338 107675 47511 47343 45995 49180 55588 44835 31440 89687 75730 39765 32740 50890 73612 53418 52657 41012 45213 48809 53670 63428 61525 59620 62486 68700 63818 0 0 PE(DiMe(9,3)/DiMe(13,5)) 0 823130 603141 622359 436310 804549 342030 572552 0 449687 0 803827 1168641 815915 804698 1036573 946533 867144 0 461613 597428 437453 515227 729130 1208673 610698 850191 0 657123 0 694378 741324 783536 1109049 391499 431465 414884 471721 575093 829898 778794 1064237 1011268 0 0 PE(MonoMe(11,3)/DiMe(11,5)) 43433 74933 52947 59170 38379 53888 34623 67672 76609 62033 76264 49037 76655 65383 67331 93640 29049 79386 0 51623 36858 36879 48472 36127 38486 101303 77150 48852 33556 58481 0 60319 42481 41236 0 49599 0 55528 58876 56654 0 56609 59063 0 0 PE(MonoMe(11,5)/DiMe(11,5)) 25138 25482 23713 22363 18086 25381 14134 24083 23053 0 26236 20361 23740 21931 20181 0 20216 28939 18449 22277 0 16328 15186 17788 17843 0 0 0 0 29299 19533 20866 16377 11151 22851 20210 23330 19990 23223 21319 0 16151 21119 0 0 PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0 0 13986 12622 9711 8628 7937 0 19387 0 11382 8892 0 9400 16707 14274 0 15320 0 11182 11101 0 12171 11467 0 17692 0 24162 8678 9805 0 11438 11358 9289 9321 10244 0 11554 12335 9554 0 8352 8819 0 0 PE-NMe2(18:1(9Z)/18:1(9Z)) 70538 75655 128142 114317 172983 65157 72077 109304 89923 113104 185078 125183 282642 110794 159984 147948 0 143192 75244 90914 81658 74026 106763 85409 225854 137355 114406 144196 174513 163985 40101 110342 70866 80477 135007 151392 131883 150209 123011 131058 134256 146576 156805 0 0 Perilloside A 85968 52571 72423 69556 61966 60464 37475 89525 72276 77614 86713 70948 72803 78203 82188 44881 108480 122351 57074 49912 44953 58741 63365 45500 82090 54967 77690 77083 37862 58871 67303 78666 61341 54809 46904 46692 52066 51011 45665 51885 51601 48090 46684 34175 34175 Peroxydisulfuric acid 21450 37644 31949 31486 29687 37704 28926 24883 33330 50404 46077 43280 39474 31633 52486 56527 35133 45281 22659 35198 39346 30060 50682 31440 25886 52617 51905 40055 43188 38647 28961 31314 37322 38311 24461 26084 25705 29460 31558 31874 30860 32362 33252 0 0 PG 14:0_14:0 12332 19674 15320 11910 0 15436 12432 0 15190 0 17224 14886 0 12840 13691 0 11039 16458 12587 11930 9845 6852 8428 7125 0 19637 0 22233 0 16098 14074 14240 10774 6884 30373 21254 23041 26714 27517 35685 43148 47493 52202 0 0 PG 14:0_16:0 153968 142958 141843 118917 112951 108891 148083 118096 192430 173657 201199 179706 95993 119952 140046 204387 144727 188549 127326 158019 113550 130641 153016 153436 167912 173651 252266 149770 160376 143373 208469 202087 196899 144393 163020 168072 145003 126136 126685 145446 176057 143356 157384 0 0 PG 14:0_16:1 65572 55566 29859 54046 28065 37451 51644 29651 65472 39955 39667 38127 28292 32121 41127 57756 41623 61199 28517 35994 35540 23126 28434 26068 34787 78026 62112 67383 29313 42942 35487 38422 37942 34050 41944 42688 40113 40520 45560 51654 37952 40681 40522 0 0 PG 14:0_18:2 189238 188387 119558 135924 87712 135125 147134 106506 161435 113037 127582 120189 96170 127531 106170 145845 150082 219989 76508 79679 105083 82623 86888 99323 98688 180664 161605 126957 81517 94887 112951 103404 103857 110037 92103 78926 79926 96972 113852 105678 134599 142297 144560 0 0 PG 15:0_18:1(d7)(is) 3745581 3167292 3577354 3505224 4159282 3373645 3846049 3841520 2548377 2421619 2624401 3622673 3722065 3931229 3213408 2659506 3087500 2671012 3462223 2980382 3341004 2978693 2940950 3882671 3971580 2907054 3198227 2525102 2534650 2314873 3406104 3387729 3341812 4166072 2662573 2538841 2615153 2812762 3158878 3558336 3626092 4121623 3630945 9387235 9387235 PG 16:0/16:0 246564 203092 203555 226972 140172 222801 218509 202478 319324 237631 234802 232005 255794 196155 250528 281419 218532 276768 191860 291828 235761 228331 279696 228986 179620 278102 239818 231669 245138 208653 287624 323899 278669 190618 212846 242431 287759 289501 260279 231408 214924 222313 244482 0 0 PG 16:0_16:1 416326 456854 428664 542207 328924 444796 508426 371235 720535 518159 543223 558504 532827 549918 489296 858706 582242 740125 358597 481878 525467 466391 463045 475799 356494 845411 730842 758876 463295 619675 477096 591838 502065 535651 488517 486783 516961 554219 582542 475757 578930 606615 591353 0 0 PG 16:0_18:1 7930316 7238745 8710420 7421575 6635727 7353522 6323919 7264567 8852171 8061562 8863492 6798110 6760151 7151114 7382007 7854271 7806334 8644730 8443660 7676162 7196173 6373977 8324568 6297961 7654675 8177355 7830253 9145683 7379021 8433398 7442384 8287154 7193303 6141543 10126730 8563999 7568337 8005390 8069414 7124949 7075380 6268659 6528017 0 0 PG 16:0_18:2 4061082 4225159 4813843 3700816 3616104 4506813 3434932 3504923 4468949 4625683 5052879 3947435 3955685 3703411 4212797 4652304 4918883 5735549 3760742 4096767 3268335 3320452 3925433 3554972 3292693 4732228 4707787 4629141 3567188 4749068 3666845 4421715 4335762 3903616 4144720 4146202 4124232 4377277 3888388 4088274 4578820 4242611 3818352 0 0 PG 16:0_19:1 895789 1187401 1099496 1059383 969295 890719 552293 906161 1152951 1219285 1062065 815348 1078478 630757 994565 970893 912176 1349339 1068612 793570 796432 1114784 1049375 986126 1096006 962286 1040033 980118 1096760 1228387 831465 1030008 1189073 725563 1016344 996490 977190 948998 1061864 1094831 996856 910574 934411 0 0 PG 16:0_20:1 439546 336362 418773 359855 397717 314715 251641 330362 494965 416136 363019 264287 273699 319774 298745 242573 238269 341620 462609 409269 266969 321073 341589 264320 450235 0 347383 445172 397237 388481 386794 0 375361 0 428790 402953 396238 373078 369034 300087 319281 277666 278712 0 0 PG 16:1/16:1 10118 14055 7495 23310 22084 13654 10135 11835 17924 23084 23008 23182 22810 20047 14090 40426 16638 44054 10439 21304 13455 13804 19005 11965 20714 33686 34256 53687 17703 33781 12380 12930 24130 15288 28575 24284 28123 23815 24336 25285 24221 22687 28280 0 0 PG 16:1_18:1 127640 237966 118861 279223 356676 216370 119362 160525 224162 252066 256832 276427 298969 226883 229106 354016 154938 477079 162849 172751 158516 137813 215843 161237 216919 288920 377103 487523 236734 347817 165280 177048 236224 215201 214260 226237 237475 230939 229456 236323 225733 256101 279405 0 0 PG 16:1_18:2 132259 200656 102914 255057 310448 208155 84547 138881 209418 246531 274189 258245 265427 186728 163682 316965 142531 446961 147891 154801 124705 136083 188477 129551 244756 237205 314186 399397 164616 321386 126881 147096 217063 178490 270435 257862 250292 244540 243935 276625 255477 237602 243819 0 0 PG 16:1_20:4 33572 66341 32371 67032 65121 49239 30571 34169 62709 61038 61777 60192 54528 35977 38290 104467 51690 93061 37255 48118 36832 38990 58546 46882 47345 91752 116414 113229 45073 89154 40969 0 54802 44163 73211 78784 69596 75915 70469 68945 64767 61043 66572 0 0 PG 16:2_18:2 11985 21640 11855 20116 41403 24239 8443 17029 20995 20903 21742 21775 20300 13977 12752 22606 5628 30732 12514 14935 10175 14174 14639 21137 22581 12059 21138 19549 12276 14365 0 15458 17716 13373 19325 17482 19622 20047 17172 17386 19259 21879 17846 0 0 PG 16:3_18:1 0 22248 11627 20313 28744 15780 9600 12595 25096 22643 0 13086 14527 12238 13175 24001 12225 24518 18733 18580 14603 13623 16788 16805 18935 19497 24598 25141 15950 19405 0 16541 19415 11281 22912 21397 20174 22434 22663 25454 23698 20602 19404 0 0 PG 17:1_18:2 19186 39516 12335 35069 40911 22266 13124 23986 38885 19327 16665 16932 20670 7019 20296 15474 0 35497 18606 13905 12822 18143 17426 18289 34466 17617 21335 19133 10634 17870 7868 10340 15153 9295 23528 18151 20305 19880 18537 17712 20965 17713 18089 0 0 PG 18:1_18:1 675246 1101649 644351 1179389 1876527 1137549 620452 679881 860537 944947 1063027 1090160 1165709 695243 824917 1151483 478441 1416484 715341 801027 716698 736896 871327 733459 1031087 908082 1066282 1070144 1106303 1335257 727096 762159 954153 787881 875563 1018902 965835 905096 906122 906444 988428 977653 1054766 0 0 PG 18:1_18:2 1016513 1699642 1195788 1801763 2928308 1762616 809652 1346720 1505017 1625709 1686265 1597197 1923478 1117119 1322452 1441687 718972 2007713 1139023 1195759 1118687 1081665 1344329 1089946 1784254 1268589 1633679 1812736 1227042 1754613 1025751 1160204 1550464 1206238 1545177 1381029 1337778 1289187 1448065 1270887 1479571 1396648 1406605 0 0 PG 18:1_22:6 903669 1832188 739729 1310223 1136311 950364 779584 900135 1199569 1152539 850564 725985 899516 531115 1038730 1662620 1144148 1596297 974428 574588 483900 1008076 847490 773761 1311626 1311781 1546973 976040 773054 1174946 573990 416491 707134 612141 907160 875591 868261 971760 909749 921313 1038737 888384 946248 0 0 PG 18:2/18:2 628543 1459057 859540 970934 2115293 1138312 305518 745923 1158764 1279749 1132773 1027539 1340055 676835 721674 1057888 439786 1764618 830232 610759 517871 641563 774011 746656 1455387 881323 1459699 1495803 640145 1143676 630346 767668 944666 718733 1158262 1234248 1131450 1199551 1090219 1155712 1181583 1290723 1261320 0 0 PG 18:2_18:2 205509 273515 277472 195668 175453 208431 168263 185156 239907 287403 314358 220068 182386 198137 243283 256657 263190 286635 179742 240923 203500 160671 201490 169161 214444 343957 281698 246424 164626 252021 206558 261072 264881 219849 200089 199364 229405 185233 237607 227346 228782 201090 203698 0 0 PG 18:2_18:3 52420 110229 73802 90908 197040 106557 29486 80717 102313 105294 107655 88079 93270 47815 49945 76801 45790 122650 72212 73607 49594 66484 66977 78008 108584 48352 100343 100825 55273 83032 47839 68891 83414 67415 87549 88792 91800 83268 75012 86183 80163 84642 78400 0 0 PG 18:2_20:5 34362 78923 55756 66120 68934 49853 27992 43799 55646 67403 61514 60107 58566 43018 50591 138357 70667 80073 50748 46608 33983 57824 61828 48030 67352 70050 124492 107204 61237 90772 41935 30244 47516 51007 60740 73003 64610 65913 60843 66103 56045 66758 60378 0 0 PG 18:2_22:6 303869 846645 482389 525817 617639 544568 200384 396872 617039 683212 488270 425840 594883 286093 460823 1014578 607694 670267 505314 330291 226519 495195 538770 407732 723988 630812 1047132 740147 443931 662414 321321 239701 431488 332390 697839 688008 639206 631367 664270 623471 604099 581407 608316 0 0 PG 20:4_20:5 26853 74759 45533 34144 37464 36230 17603 30270 40957 34356 34670 32679 41973 19961 31876 69902 42418 57043 32480 23632 17081 40253 36171 37905 48661 42115 58453 39979 28131 37994 25521 17131 31261 27019 33984 34673 33998 38597 38636 40229 39901 40438 38788 0 0 PG 20:4_22:4 130993 342211 196569 128757 105551 148481 71177 97707 129439 107809 101040 98962 147893 73982 93393 163543 140467 126778 65085 53422 62820 81572 82916 148228 131163 124637 196036 91065 73765 111601 68391 47949 108501 78375 89766 72202 89980 85723 99501 92366 127444 134596 130440 0 0 PG 20:4_22:5 48132 222013 140184 87494 86515 116742 37526 67712 115590 121593 102972 97063 160622 67889 69668 270376 99202 138732 88175 51582 51140 93218 93850 113695 144814 164976 228169 149660 104742 125968 60745 48495 104414 65223 127124 136424 121400 125152 112521 130380 142875 144334 130134 0 0 PG 20:4_22:6 114277 368057 272665 222909 235201 224024 76197 147957 227133 260270 197451 179455 301098 129753 207953 459723 392505 271466 178884 119699 81452 192147 265604 174571 259515 277918 481817 321073 217241 269037 100426 85281 167596 140902 254574 242152 268542 248989 244814 249741 239574 237675 239832 0 0 PG 44:11 29550 76400 55453 43490 45282 52178 0 36317 50123 53574 46641 42176 69194 43549 55212 96635 99836 87476 43200 28481 22460 30692 64271 27454 69931 61052 125216 85265 60186 67637 0 26463 33489 31637 63699 60576 68575 63766 63734 54454 59540 64194 66006 0 0 PG 44:12 63229 239324 117032 97845 133654 167068 49342 102668 116535 150142 105301 106816 217708 101482 163779 381795 322237 160921 119399 63421 46926 144784 147966 105609 199049 129967 277811 182232 153846 161748 67782 49701 86559 75336 148679 135949 137141 157590 134361 149531 153100 155095 139306 0 0 PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 344112 924804 563976 579801 676592 585661 193618 360478 689146 687188 567525 462719 521527 287635 409299 719891 375032 759436 481244 382037 256645 368769 484531 387339 591008 611035 910512 637866 325265 648200 338678 282289 482031 382532 660558 609987 688502 596089 617191 641281 563790 560765 593729 0 0 PG(18:0/18:2(9Z,12Z)) 1464199 2452667 1852824 1001375 1302529 1743821 778154 1163291 1717837 1699192 1369754 1182347 869264 1090051 1489553 1216651 1367327 1348736 1397211 1110246 883704 1180674 961754 1272264 1677179 910308 1687823 1122767 1114082 1001657 1293144 1534494 1196647 880667 1366396 1250759 1400692 1037171 1117867 1107413 1424797 1258844 1385575 0 0 PG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 278928 697386 402885 506138 583340 395629 241542 276222 523645 462896 400026 400545 445855 271109 388259 676742 344330 565223 348262 337008 258679 351876 408580 397907 433469 665328 766462 632351 386609 533790 355638 256625 379290 351846 389621 406966 419220 428144 433326 437830 409921 442456 493948 0 0 PGPC 18972 7299 13541 21261 19927 24617 23730 22476 21899 15363 14035 16613 22227 24484 23223 37619 49455 53151 29494 30050 13197 21679 25032 25413 14896 18282 21779 14029 18396 30191 26234 39829 22667 20128 22535 21024 24328 23815 21366 26678 29168 32636 32854 0 0 Phytal 14148 10739 16248 9259 11461 7183 9248 8713 10046 13838 10693 8407 8677 10598 13030 8917 8946 12348 12585 11709 8751 11487 8786 9761 9414 11448 12079 10564 5756 8734 6906 8149 12714 9573 11691 8095 11210 8066 11612 9496 7985 11646 9438 6701 6701 Phytuberin 23447 30062 22366 26969 15557 19912 21958 29248 27488 22463 22614 17747 22799 23912 20601 26002 21742 25466 30590 14892 19035 21904 18885 19606 17147 17541 20170 15913 13817 17116 19026 19835 16022 17320 29625 36579 34962 36127 33471 36420 35178 38208 44144 13753 13753 PI 15:0_18:1(d7)(is) 668594 573843 684337 643915 715684 700146 917935 850448 655412 649795 612664 686147 663821 608784 678402 578176 711465 704429 825881 700434 515760 660731 650059 761315 846883 585263 628155 556895 783066 607306 710199 747643 770253 607197 651699 684019 737555 675727 657840 715219 813656 637506 680946 2169827 2169827 PI 32:0 386520 336017 408440 314684 291977 377039 318410 298247 289489 366081 396666 431030 256810 269291 284989 456511 334714 330638 297719 357681 307279 302754 297366 397810 394873 261214 358374 314337 348452 302140 377189 325508 303886 318446 335851 346164 278684 351097 362873 348388 357078 330543 310558 0 0 PI 40:6 1918204 2061145 1754757 2012108 1622317 1770611 1560768 1747140 2500859 2417776 2353571 2222662 2249642 1906405 1934022 2216185 2451414 2707101 2169706 1973126 1745390 1769653 1951187 2094056 1858903 2402081 3048718 3016727 2472482 2570006 1922967 1972796 2052050 2020035 2139576 2291059 2262405 2385467 2060876 2118068 2188194 1981789 1593547 0 0 PI(18:0/20:3(5Z,8Z,11Z)) 4049946 4930202 4294814 5103638 5271334 4941755 4032872 4433197 5396627 4955329 5156035 5670649 4321786 4381255 4811135 5764190 4015270 5964392 3447066 4846257 4815647 2879478 4408104 4097359 4820540 4999882 5216791 7075478 4743374 6385363 4559698 4840953 4741182 5554248 4823469 4333659 4445745 4136854 5393968 4663888 5155192 5674347 4663757 0 0 PI(18:3(6Z,9Z,12Z)/18:1(11Z)) 132116 190649 148201 131614 108090 143829 79551 115274 154278 135484 143397 128101 123246 129716 153088 144586 108701 232825 108991 110948 110559 91895 108165 124800 142280 167041 179316 171132 120571 138931 110225 138385 139341 123167 119231 111307 116504 117162 146404 133734 143889 151275 146328 0 0 PI(20:0/20:4(5Z,8Z,11Z,14Z)) 848728 1656072 1326277 1710384 1053431 1381943 721868 1591754 705814 772868 711625 2241977 2702055 1797877 1512248 1661828 693560 1211505 755968 900750 1758502 1219925 1066462 1903125 1714969 888243 1098092 1010575 1567084 897475 1451613 1515530 1857330 2135821 640612 764010 793973 989998 1192891 1501546 1583598 2067890 1903048 0 0 PI(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 3193092 4082819 4362152 4332198 4413678 2889402 3094350 3610025 4825357 4698111 4180410 5156308 4771846 4252316 4128873 4669336 3883068 5634541 4090145 4249165 3784948 3431989 4685147 3941180 4075762 5673224 5790479 4962564 3858094 5298904 4026571 4607582 4912275 3736737 5234084 4491335 4508233 4017456 3976419 4426391 4505372 4205217 4211024 0 0 PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 582263 600117 586449 695901 499447 681214 627598 644596 651882 562200 626669 946830 733700 662280 654425 888040 577439 861547 626923 569103 639923 648833 520431 718691 604820 480204 827312 677511 517814 538898 658902 566982 715166 811703 638146 595631 573676 575804 581544 718853 627108 565461 741151 0 0 Propylene glycol stearate 25434 18799 17798 16046 14322 15239 17821 0 14676 18609 9028 10971 0 19485 16405 0 9302 18825 22884 15538 14044 16830 14848 14530 20543 18384 21743 13018 15845 19519 0 9416 22859 18291 10700 12371 9779 0 10731 12699 10271 0 0 7787 7787 PS 11:0_16:0 0 0 0 11795 23179 18379 21411 23987 0 0 0 0 15672 22163 16059 0 25686 34819 18278 31194 9549 16990 13983 14785 0 0 0 0 11898 24140 30174 43634 12238 15321 23509 19381 19910 15403 21116 23150 22687 24060 20645 0 0 PS 16:0_20:3 0 97914 57608 79357 49434 63834 43775 81361 69935 88553 70819 76459 90205 68730 55897 76053 0 0 65069 76387 107970 64317 79081 64217 87516 0 104729 107894 65029 93058 89583 93270 83691 89146 57752 95858 73194 78074 100627 93619 95817 89023 96654 0 0 PS 16:0_22:5 207727 481510 281668 608528 325964 411023 280190 496957 455627 616462 397383 490396 581629 353236 432325 691674 127280 618187 550995 423994 614715 540625 593216 594447 534529 523705 776465 597474 533181 565586 505170 635702 730331 452284 564555 630197 509481 500522 668014 634145 639270 636737 573488 0 0 PS 16:0_22:6 2359427 3652552 2237719 6836727 2587184 2662548 1993348 3421481 4662929 4853991 3837124 3884459 4882548 3047226 3517428 5448776 1224039 5774630 4531755 3862263 5328110 4722135 5397862 5388679 3594008 4618331 7091013 6357184 5751576 5672176 4052496 4672348 6146947 4980608 5080967 4764978 4716097 4711402 4496120 5367285 5202427 5349902 4782784 0 0 PS 16:2_19:2 13591 10312 13672 20130 14582 17004 18199 24999 16747 10098 10362 10737 28073 19064 15308 24764 15138 31605 17957 22016 12659 18534 21097 18006 11844 24023 22697 12499 16310 18000 18693 22368 16087 14435 14333 23248 23052 25521 23480 21227 22814 26163 27099 0 0 PS 17:0_20:4 172922 180448 220062 264259 185839 263786 222108 171756 236473 262957 234970 195765 264337 249733 227268 336673 514598 401721 192194 275476 218311 185708 291299 211367 223421 378618 403869 528858 292710 403228 245982 282121 360941 287016 302342 332200 266692 309320 253815 238633 269614 273939 256308 0 0 PS 17:1_22:6 239788 150837 107192 224442 133251 151063 245479 109068 263263 202528 186243 140813 214423 186515 194909 342435 499590 400742 161093 203571 183619 132336 185824 113035 178233 485786 372706 585170 199787 276891 156064 183738 227376 250900 235911 268973 266617 260874 251191 225894 225591 221306 237564 0 0 PS 18:0_19:2 222470 219545 301406 309112 364604 226014 273010 119557 351210 413438 446007 163809 213782 224034 293619 175555 433050 379076 441735 374103 229471 265862 444443 204869 306717 316022 308622 671543 446710 572254 290174 360950 283745 265248 433450 383339 446294 418803 304393 314784 261194 214579 218663 0 0 PS 18:0_22:6 8860968 15105134 12669954 15595551 13545381 13009220 8127847 12314227 11372642 14051812 13609632 13917628 13111521 10647062 12878836 14437897 3140458 12933904 15030164 12762055 14316200 14549142 13784226 13757597 13685445 11454098 15122610 15807197 15202629 14284935 14378998 13842970 14183728 12941537 15583356 15588380 13893342 14513718 15469008 13931068 14580804 14005928 14126256 0 0 PS 19:0_20:4 659785 714945 645077 631184 657486 859323 589204 533215 697528 829489 774185 583000 844363 785676 985841 810784 1635997 887308 722829 698297 592375 459874 655400 549947 825391 927639 928874 1311784 927645 1028850 782337 778320 902011 911562 660742 812930 774177 696675 811487 800898 825128 821361 811960 0 0 PS 19:1_20:4 273704 270623 219488 292533 211764 289702 280861 224685 289626 307063 355434 239351 342160 288111 339487 367223 679132 500346 269530 348580 312032 229385 328192 248786 314033 549932 427169 621888 369992 499148 383474 425855 418207 445024 397181 348835 362308 338239 306463 410151 378113 410610 360774 0 0 PS 19:2_22:6 2014268 1884854 1204531 1010012 850688 1275579 1176353 975764 1340013 1148259 1324918 975682 1343864 1461713 1402556 1385602 3299235 1782834 731436 826736 888487 754873 734174 1011212 1577130 2325946 1871896 2241026 1171872 1332113 962845 1084074 1273044 1489781 1018439 932611 991205 1025081 1160697 1161177 1452621 1582108 1682320 0 0 PS 2:0_22:6 12310 9484 17411 15299 15813 22994 18006 22686 22383 11916 14039 8136 18450 15752 20424 32002 27122 40287 28717 24046 8141 12877 15670 13806 20850 28500 39864 0 22157 38615 21045 34741 20243 13711 15376 14320 18434 17889 15034 18455 18708 19685 25178 0 0 PS 22:6_22:6 59985 91805 67045 106784 50129 57651 64560 76590 93132 87496 78568 75051 89564 72485 122699 187714 69476 109832 105492 67073 86272 95669 80592 86796 120125 163699 184141 208605 113852 106550 70767 76560 97732 86728 110115 109903 97086 111796 100943 108234 102645 105937 117689 0 0 PS 38:4 278742 534511 527793 635547 450616 488575 347841 485680 546957 539859 550954 537189 667863 549286 660958 541641 132534 576471 544960 453453 751197 557476 577207 520547 643181 399452 507478 827245 777748 623617 605557 508884 634872 509706 712492 670193 574502 578047 628552 613182 593692 535552 536098 0 0 PS 40:4 1252410 2244260 1769301 1264606 1536031 1772698 958997 1705868 1304394 2005831 1459547 1862074 1718014 1501168 1413124 1589854 629367 1553539 1598821 1502981 1708124 1457218 1395275 1893884 2446868 1063597 1755817 1777236 1456180 1655576 1904805 1697394 1688185 1722445 1437887 1746912 1491771 1646450 1545220 1913106 1842313 1894277 2144680 0 0 PS 40:7 555711 939688 773915 1252287 788930 803570 517009 888365 836133 715026 770709 956210 1291086 838598 1049201 1316706 340446 1235095 977306 975970 1227988 1025866 980536 880749 819043 1409167 1379546 1736171 1172908 1286215 1132032 1228454 1274490 1103281 933015 1001361 1052675 1063342 1133341 1121358 1211758 1085095 1219553 0 0 PS 40:8 213592 336820 234006 367977 234410 196025 189252 250605 328041 331379 268679 281375 307148 265185 338183 348756 127561 412854 347182 264500 353628 267296 274777 274328 312205 431012 476253 600752 386083 371733 286709 392783 380835 299930 367020 357775 345460 360025 353243 338619 348418 365540 370200 0 0 PS 42:1 263805 304854 470460 551142 801877 462788 315217 550926 372171 659931 785544 771429 1224615 748919 582611 929603 47806 715706 315739 325464 487444 478219 445259 539717 903440 607205 554492 533352 567011 427979 176179 429367 279029 469137 623371 614761 683173 668836 814027 801574 842552 869030 899234 0 0 PS 5:0_18:1 7510 6280 8793 6101 6354 7217 8865 7774 8867 0 6032 5424 8877 7982 6841 8771 10783 12142 8508 8812 4150 6755 6466 6930 4740 8706 9027 6085 4847 7952 8853 9976 5846 4412 7418 6669 8133 7350 7667 6074 0 9289 10638 0 0 PS O-38:7 244320 290045 244490 352159 245175 211181 151541 290348 272480 284868 224840 252178 231300 210941 274138 280896 0 256001 341190 234561 268040 239083 235535 288971 319383 246522 413326 439912 341571 306309 284765 339202 265424 231855 355051 300488 317260 324232 306176 283099 283151 317676 312592 0 0 PS O-40:7 123250 288350 167091 183113 158394 170894 72079 162293 161159 173238 134624 116086 173656 113466 119775 153616 0 133345 200133 143665 158035 149971 111798 128932 320894 106425 197154 215145 117330 132129 175728 204278 123793 99497 175115 185168 177123 136266 146029 141271 133626 168671 183467 0 0 PS(14:0/16:1(9Z)) 7125 4573 7526 10172 7740 14608 13862 14103 10701 4330 6869 9488 15179 9904 8791 21945 17362 18421 15768 14800 6791 10050 14609 12339 8965 10636 12843 6516 10196 16594 12075 20306 9189 11623 9200 9029 9303 9238 8095 10771 10203 13509 11868 0 0 PS(14:0/20:4(5Z,8Z,11Z,14Z)) 9868 5549 9001 10627 15523 15005 13436 12350 17179 7794 8751 13727 11392 11015 14373 20716 29098 26837 21135 16970 8522 17420 15628 13773 10487 9337 15674 5837 13971 16697 0 17098 13457 10340 12744 11152 11238 12403 14901 16674 16546 14089 15212 0 0 PS(14:1(9Z)/18:1(9Z)) 11929 0 13482 18574 14001 20053 16672 18446 11895 8847 11452 9710 20972 14239 17828 30556 25226 28244 16214 20165 7708 15760 15297 18142 15340 19499 15488 0 17976 19493 19542 23799 16828 13555 11195 12430 13409 12138 14915 14743 19304 15974 17741 0 0 PS(16:0/14:1(9Z)) 21660 0 0 21322 27841 0 25248 33857 17957 12460 0 14976 25281 31960 20086 21549 40404 56532 36364 37440 16003 25809 23897 26720 20850 0 0 0 18193 39177 31917 50129 21968 17098 32507 25437 24123 24376 27061 28327 26394 31145 33911 0 0 PS(16:0/18:1(9Z)) 30566 42164 35848 32574 27886 36031 27980 34998 36215 39942 39721 36415 23811 25156 30876 37526 25596 40789 39098 33101 32173 31141 26216 23973 36736 37220 68821 36780 22209 30969 33277 32135 24298 22726 31877 28410 29549 29647 26848 37115 27199 35485 31255 0 0 PS(18:0/20:3(8Z,11Z,14Z)) 76152 76125 78754 73371 44058 59961 39566 67556 70060 66710 81106 62178 80640 89488 61972 71170 26822 101489 43474 56305 33195 34300 54130 35112 37826 86046 63876 45255 25374 60887 66741 66891 47870 34809 52486 56301 61826 56059 57631 55245 62790 64204 66994 0 0 PS(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 116518 76244 65418 143405 108568 96870 137512 125621 147300 114133 117602 217949 181187 77607 244132 265618 177530 236720 162611 209196 185464 188406 239425 180620 228143 327134 267890 271382 296123 332595 186441 232615 345089 263384 171837 171039 184844 178232 189266 195175 227716 229212 238826 0 0 PS(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 28931 47410 41933 59160 33598 32044 24089 35925 51122 45495 43227 46557 49525 44289 48516 51317 24442 67212 57182 43949 54095 45658 46272 49381 44389 70228 77226 94130 61768 51599 45783 75012 72931 51755 57253 50854 54002 55563 54127 57132 60362 55466 59093 0 0 PS(20:3(8Z,11Z,14Z)/18:0) 75276 94719 85161 113401 54772 70173 52193 93526 95129 81009 84507 58819 104167 107343 102445 154793 71768 148584 73933 78178 41742 51935 78572 74612 54533 117148 105442 57563 55943 86370 92763 95261 74251 47865 74780 63375 63039 89508 75374 93838 95531 83701 87952 0 0 PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 228344 408428 286714 711502 304211 386395 275488 409139 655361 497048 466132 471818 511105 321771 353493 680549 135403 660829 418391 456087 683662 435761 537672 584128 439775 559061 789720 703625 493387 765994 355504 601645 562593 576141 507623 557532 384287 567848 575496 396056 530568 569491 457789 0 0 PS(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 98213 160893 123358 219089 96116 104444 131384 118902 196722 166807 137957 139903 189701 163939 239898 277260 123181 229815 217023 152441 220263 186167 162807 185365 197979 375709 398738 414279 235998 233580 173282 178597 245763 196731 234746 208090 215083 229533 228579 232610 232093 246614 238342 0 0 PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) 134457 132292 133168 139771 68946 108707 84069 142838 109861 89762 98409 91634 172584 181868 121896 0 84792 196988 85954 110617 72032 84289 100835 83792 54039 176416 144322 71021 57324 103588 137913 115297 75729 68652 82048 120001 112790 0 120544 103062 119619 133970 136215 0 0 PS(DiMe(9,3)/MonoMe(11,3)) 25115 0 0 28483 12227 15785 16341 21104 22575 15097 16498 19113 28076 28140 24939 42722 20182 39366 14075 22540 12039 17801 20251 18387 9587 29795 27131 11321 12322 26609 22663 25103 16182 10868 20574 19495 27459 22040 23059 21287 26017 22413 23903 0 0 PS(MonoMe(13,5)/DiMe(9,3)) 38035 43636 39282 55108 30813 46613 32887 45219 57569 51588 62969 43652 57434 43378 51017 108541 46805 60555 43567 38988 30799 34820 43561 38590 36251 99082 75933 44786 32572 60403 42793 49819 49959 40535 42872 46810 47281 47642 42288 45591 44681 51391 50709 0 0 Quadrangolin A 25482 18626 29227 17104 16929 14723 13909 17588 16357 16885 18145 16185 13725 17452 21291 15500 18043 29968 25752 18810 12977 14721 16752 14510 17465 19491 19341 0 15862 15978 12260 18315 23701 24138 13871 14500 13681 15450 14292 17643 18330 16845 17384 15520 15520 Ricinoleic acid 43950 14789 17510 13270 11851 13788 17806 15571 22313 6918 6684 5303 9438 10337 16051 11291 156930 23052 12741 9684 8533 6902 4190 6129 11216 9049 14058 5765 4071 8130 11407 9131 6526 4351 15961 15044 17983 13394 18630 15836 15665 15610 20570 3686 3686 Rollidecin A 0 0 0 0 0 0 7712 0 0 0 3821 5164 0 0 0 0 0 0 0 0 0 0 6819 0 27922 0 0 5137 0 7666 0 0 5617 5074 44860 40069 49921 42250 42460 54069 60459 57094 66444 2986 2986 Sertindole 8475 9110 8120 7714 7276 0 9931 0 7672 11073 7437 9297 7216 0 9426 7924 8957 7998 7787 8465 0 8520 0 0 0 8869 7693 8736 7823 0 0 8992 9169 8681 8461 6351 6330 7827 0 8232 0 7900 0 7701 7701 SL 16:0;O/16:0;O 124669 102922 95668 288615 15243 11412 70415 27751 75734 71894 93124 89923 264438 124080 223937 232575 248044 368123 114124 30646 28475 102072 140928 97490 18678 189204 261382 468648 299350 61638 148297 63052 36080 166318 169307 152460 170018 165411 152698 166205 171181 155548 160364 0 0 SL 16:0;O/16:1;O 28855 27215 32642 100932 9503 0 28861 10025 27684 19825 28164 37094 82564 44279 68911 95960 58927 126164 41869 0 7714 37404 35848 34514 0 58253 92886 162064 93844 13603 55017 14701 11978 62617 46415 47523 59590 48425 55146 52594 53660 47905 45205 0 0 SL 17:0;O/16:0;O 661460 864202 506013 1013227 72679 75123 277194 150086 333841 340657 604358 506572 897076 626760 869879 1387237 838482 1688367 557147 145925 137404 409490 540593 362891 105238 1129777 1152070 1745088 1005668 357532 821820 234642 218475 795823 790853 800996 883011 785345 785245 795087 745667 717155 789742 0 0 SL 17:0;O/16:1;O 115150 151151 96766 220739 22903 16601 58227 28350 58467 53356 131533 99367 218048 130135 155620 313976 154654 332693 133535 20163 15085 100910 122734 101780 19228 184814 268056 402627 236880 33944 173793 41216 34935 164342 156028 170112 160313 166063 140427 170328 162332 163278 152114 0 0 SL 17:0;O/17:0;O 0 352990 186606 0 70323 68415 0 115512 245629 282332 0 242729 0 220147 274185 441146 0 0 210126 123001 119146 0 0 0 65834 467180 588703 836681 403318 268996 303973 0 160847 203559 330400 343565 356869 356746 0 314040 309862 347567 340651 0 0 SL 18:0;O/16:1;O 86177 110544 53892 168452 0 0 83327 0 34037 25940 29605 31213 109676 58889 91606 130944 76311 259215 47419 0 0 56236 53712 56331 0 86694 131293 147857 117713 0 85135 33573 0 105745 71603 57262 65616 67764 60758 65935 76784 71056 67694 0 0 SM 12:1;2O/32:0 21414 14391 30430 25281 32811 15993 0 16941 27713 22646 34021 26865 37716 22402 42313 26828 32480 34291 18820 17680 18717 18164 25843 24175 22107 37142 29407 28786 31129 28417 15600 22111 22171 20479 31803 24500 30930 31430 25966 34599 27293 36035 30773 0 0 SM 12:1;2O/32:1 70026 58927 71277 64123 74367 69307 61611 42625 81749 93400 98509 74352 90141 59872 112527 116626 121031 110245 56940 82117 58835 58160 93268 67176 70845 108876 107345 107576 67314 102461 43437 68458 57906 63554 74951 80593 69642 67313 73838 74277 76271 65313 73286 0 0 SM 13:1;2O/21:1 112125 211806 167140 206296 167820 113084 82753 130711 143391 133225 123729 165516 138264 107269 156882 136000 0 221187 181149 166510 194881 188459 195342 185327 172553 151603 221025 197613 168737 188601 182466 204390 182410 155635 201794 178707 187122 150416 161452 164819 178828 205544 183134 0 0 SM 15:1;2O/19:0 727474 971577 931390 982802 850612 791903 791892 777408 936814 885213 892856 774391 926654 680567 1149746 779560 808403 939779 1209748 1084129 1032511 1152302 1042997 943464 914182 975962 1220403 1147107 1160441 1151737 965318 1149757 1057871 888109 1045627 1107933 1103150 1017423 1048557 880183 1064666 937029 963776 0 0 SM 16:1;2O/26:0 283660 149649 330683 206372 354379 191968 263180 186282 195777 235914 288642 250854 432186 236792 523082 338201 454110 417624 165309 304789 185593 173171 272789 207190 359661 331874 329643 295547 369231 332630 118119 309421 218235 195837 291827 306997 275039 292460 277664 276789 303937 334440 293156 0 0 SM 18:1;2O/18:1(d9)(is) 275391 224765 292358 208797 280196 280373 320934 295473 191466 209154 207528 260049 250469 210638 185156 132490 187515 167209 271689 239715 235314 255439 206722 278077 287016 174372 165656 128113 196254 137453 256707 228481 206549 234707 220245 216421 180698 214567 201647 214823 237844 218133 219185 6198290 6198290 SM 20:0;2O/21:0 59313 40591 59543 54280 57378 49233 51867 36677 72503 68819 91803 55863 59627 52665 99673 80081 89247 85623 49952 58013 46273 37685 60227 49541 55142 96971 82152 99066 53735 71673 33027 62595 49832 55576 52681 62527 53458 47829 53090 50517 55002 54157 48615 0 0 SM 20:1;2O/16:0 2574605 4556505 3198241 4519034 3350641 3382801 2283423 3709416 3637908 3513972 2807145 3210514 3054624 2926670 3740362 3184870 1642928 3906587 4608620 4040069 4359658 3975289 3632294 4603682 5228770 2780999 4468253 4264013 4235502 4313911 5028537 5141183 4476912 3466139 3925475 3653550 3668863 3466664 3608330 3953334 3856361 3643542 3708703 0 0 SM 20:1;2O/21:0 766797 1424978 1000285 1529685 1008966 1037245 804891 965374 1437631 1240846 1200449 1252012 1037018 884008 1265606 1628664 877001 1497938 1389910 1211888 1466768 1094536 1244232 1086997 1211202 1273377 1768124 1801092 1212104 1711313 1015886 1425694 1454712 1308379 1298074 1254280 1171625 1315977 1263686 1251919 1384704 1352086 1324908 0 0 SM 20:1;2O/21:1 101048 158691 129724 192652 146863 140827 150071 141352 170432 157865 176963 144712 166079 110749 169116 205085 150036 246258 171027 153370 175997 140196 183929 215161 155993 224699 251233 248086 167959 187226 158189 156945 167019 214541 182076 187432 172396 176970 178801 164568 183208 201260 144258 0 0 SM 20:1;2O/22:1 70750 0 75331 29718 96816 27223 47386 36785 29921 51659 97998 43021 78016 51092 84000 65368 110369 93045 28778 35544 21772 49588 48143 43879 112749 50549 54370 78798 62370 51816 15280 58076 36089 50815 62129 69295 59528 47775 70110 42749 67052 65600 55380 0 0 SM 21:0;2O/17:0 111536 0 108976 72778 146230 89979 82952 80394 75356 72437 117472 85702 168750 102098 222791 129982 188337 155215 67020 111142 64392 66860 97318 83828 153710 106619 111186 125013 119515 139441 0 119192 55974 96468 92681 106207 137881 95397 114778 122821 117749 112560 101187 0 0 SM 21:1;2O/16:0 304714 558360 396411 702755 461208 450421 286751 614464 647945 515744 380256 392065 517481 322685 430507 477499 256985 492857 643125 516219 523792 471765 498267 575950 657653 396308 734528 605642 510707 685144 529921 666426 568676 441625 448827 523851 476059 532715 545882 511160 508386 568869 512736 0 0 SM 21:1;2O/19:1 93121 131686 103285 162634 109537 100016 114597 99282 136211 106825 138191 146029 0 101840 199672 177855 138141 212674 126580 122958 167891 119664 161956 119742 133149 164937 192444 256685 164255 188083 117307 162347 171289 174845 150217 149419 132143 136645 144728 151202 145354 132390 0 0 0 SM 22:0;2O/20:1 2040846 2693844 2377905 2275046 2332503 2344569 2008865 1713743 3096204 2872986 2964352 2324636 2426248 1983666 3322847 3515929 3012022 3288701 2341832 2462518 2223950 1997756 2436244 2191535 2390083 3276009 3634221 3466656 2511881 3124362 1904977 2577044 2431240 2442862 2387429 2191740 2358879 2268440 2366123 2339473 2417354 2409026 2451814 0 0 SM 22:1;2O/16:0 485859 698526 514412 684779 677323 469811 523752 499820 611869 551139 685546 517216 658131 481328 935115 665236 533721 802607 575845 592301 528012 482354 532925 517379 853154 657893 782358 831996 733595 748566 542866 712281 582614 576007 649573 638884 589811 601581 605470 678230 636508 615474 667962 0 0 SM 22:1;2O/17:0 135846 188761 143495 228518 159050 172842 169862 174273 227123 177369 187246 191104 204980 142866 262134 251638 178221 247603 187272 174854 202536 174595 185777 168013 187170 254227 251631 277690 204163 252087 178637 212775 199260 179851 225204 177527 190008 219734 191731 197132 199654 193793 228233 0 0 SM 22:1;2O/18:0 27486 0 22657 15644 31052 11495 18835 19274 0 17331 23126 17259 38551 20767 31465 27238 32382 26967 10358 17924 0 0 14763 16604 36172 26612 23466 29744 24178 22262 0 21813 13300 12608 16399 0 21104 20070 16773 18416 22928 19152 24107 0 0 SM 23:0;2O/17:0 227393 97993 248158 167472 261210 124108 195238 146534 164387 169183 256109 182749 306276 193367 319419 260295 329809 318367 129273 195090 133976 125194 190264 157723 324667 219839 259092 229490 275584 244246 81026 249814 141145 137078 195402 208005 206800 223222 207675 195692 222233 231529 252013 0 0 SM 30:3;2O/12:0 390917 442070 513702 524881 475395 362746 347645 391297 478353 431601 502854 491087 526087 412960 700695 617258 554690 618214 496746 449365 439474 456656 519725 547332 613981 600468 826486 718472 540339 636869 489124 575392 600968 506697 427419 537751 556887 520008 507241 532305 578627 565824 595596 0 0 SM 42:0;3O 11478 18279 17707 15524 20291 12033 22248 13773 15606 17350 16025 21013 20291 16039 31882 19708 18858 24532 18917 18287 18234 15794 16460 16743 21067 19965 19762 24683 20644 24258 14265 21709 20564 21922 22088 19150 18002 21209 21592 20249 21327 18932 20596 0 0 SM 42:1;3O 58909 62389 46302 93014 65983 83802 71938 61006 76219 70869 91893 79645 75517 53231 136441 116579 102629 127241 83639 78570 73410 60846 76319 62159 103593 105672 107971 126038 130232 112055 79486 87566 74962 94565 84982 80835 79057 76582 73699 97157 97641 105287 75620 0 0 SM 52:2;3O 4821 9274 5722 8131 5541 5669 5681 6654 10815 7864 5197 0 0 6150 10461 8896 5365 12072 9816 9734 9326 7029 6610 8542 8240 7921 13996 14650 9965 9483 12847 11891 9705 6870 6844 6437 7875 6149 7704 7990 8146 8839 10672 0 0 SM(d18:1/18:0) 0 14813 11132 15419 12505 9881 7365 16856 11615 15733 11171 9255 9894 9773 15520 10971 0 16588 16948 13967 13287 12744 15061 11985 16969 15281 25132 20528 15731 21742 12852 19179 17673 10251 15995 13323 15786 14034 13954 18116 14602 12810 10147 0 0 Sorbitan palmitate 91681 145861 115028 58044 78393 83171 95870 91492 78122 86855 108624 101332 91580 91425 68668 71025 71505 114498 92560 107173 64148 90057 109245 130492 124923 112014 87079 85857 81844 113869 51070 80528 128361 142096 73271 67875 92384 69466 91966 82143 91178 81669 89476 2903 2903 Sorbitan stearate 140042 188190 165246 80613 108219 108139 124396 123972 78595 112729 118913 130383 122118 124394 88768 92339 130800 127367 100890 99319 89029 103153 116899 162174 158567 109247 109938 96477 87111 108088 75044 106477 118307 176255 96635 97348 114493 110270 108442 111256 112744 100690 108232 1478 1478 Spirolide A 8512 5475 9093 10905 9235 16820 10513 14691 8405 5826 6439 8665 16766 12953 10511 24077 29379 23488 13296 12767 5414 11868 10425 11627 12240 15698 17831 5874 12212 14482 10293 20608 9596 9450 7893 10524 10298 11064 10350 14663 12438 14443 13425 0 0 ST 24:1;O4 41997 54170 51385 43160 35912 46513 34054 27226 56118 58486 59903 54527 52934 46515 73349 79363 69117 84391 47376 52636 40161 43009 47271 36729 33536 61729 58421 48856 32808 47681 30555 40048 42551 36786 31660 29005 29632 30584 31801 41230 36122 38689 38085 0 0 TG(15:0/14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 287175 139330 314248 220692 385544 165000 295472 179359 196422 273527 376888 249121 475617 305122 573559 340722 463572 371437 174517 330115 194761 148611 316198 218730 337771 346802 300441 300338 384779 389482 115676 384451 219703 204077 324248 362882 279296 332776 348173 287194 311666 327160 343301 0 0 TG(22:2(13Z,16Z)/O-18:0/22:2(13Z,16Z)) 118096 152286 139275 90286 130293 148053 135436 107120 120237 133320 145617 85114 122236 158370 196975 66559 341463 202443 148352 172739 99108 88469 84909 87751 297155 203847 166214 226336 164656 243787 171040 195325 242735 224429 150437 152312 157880 153457 152104 163607 186713 178144 152540 0 0 TG(24:1(15Z)/O-18:0/22:5(7Z,10Z,13Z,16Z,19Z)) 645891 798121 708646 586159 614811 881198 900296 579022 742400 817448 969820 390519 887510 909680 1090020 605968 2757540 1745602 748585 907857 627740 409924 550485 631422 1630953 1508243 1291346 1614530 1118010 1256382 936145 1067296 1716334 1492928 865373 824294 784810 868639 1014160 1057367 1132424 1074941 1175648 0 0 Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate 310068 266564 278948 309249 287866 264298 290068 239257 279961 271305 276720 280730 291660 283011 278582 301519 272751 283958 302956 250726 238171 267716 290955 298997 278021 279980 277625 263045 260612 287041 267604 257115 298661 251780 235765 267812 267346 275011 287870 284579 270450 286619 277797 282714 282714 Valdiate 182535 95836 118530 108061 93800 103995 99660 166536 108874 141660 129926 68821 147505 135142 130771 75929 121326 202528 125851 72394 94967 81180 98944 106321 124272 87495 166539 120614 51109 81541 127308 103399 67794 77961 117594 105140 118702 111942 111150 107336 109934 115062 112417 58140 58140 Vinaginsenoside R24 0 5644 5307 4719 3473 3636 0 5117 4464 3425 2950 3835 5494 7171 6249 8861 5586 9328 3003 4465 2174 3415 3633 3604 3257 3531 4736 3457 2586 4657 6402 5173 3446 2817 4370 4875 6421 4091 5248 5967 6946 5703 6449 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz RT CCS Adduct Structure Standardized name REFMET_ID HMDB_ID Pubchem CID [6]-Gingerdiol 4'-O-beta-D-glucopyranoside 457.24437 0.75 208.3 [M-H]- InChI=1S/C23H38O9/c1-3-4-5-6-15(25)12-16(26)9-7-14-8-10-17(18(11-14)30-2)31-23-22(29)21(28)20(27)19(13-24)32-23/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3 - - - - 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone 393.17169 1.11 207 [M-H]- InChI=1S/C24H26O5/c1-12(2)6-8-15-9-11-17-18(21(15)26)23(28)19-22(27)16(10-7-13(3)4)20(25)14(5)24(19)29-17/h6-7,9,11,25-27H,8,10H2,1-5H3 - - - - 11-Oxo-androsterone glucuronide 525.23162 0.76 217.9 [M+HCOOH-H]- InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32) 11-Oxo-androsterone glucuronide RM0012285 HMDB0010338 44263359 11-Oxohexadecanoic acid 269.21216 1.13 167.7 [M-H]- InChI=1S/C16H30O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) - - - - 16-hydroxyhexadecanoic acid 271.22774 1.12 169 [M-H]- InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) Juniperic acid RM0153658 HMDB0006294 10466 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside 697.33577 0.82 281.3 [M+Cl]- InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3 - - - - 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-myo-inositol) 885.55112 3.18 298.5 [M-H]- PI 18:0/20:4 RM0134512 2-(5-Oxovaleryl)phosphatidylcholine 638.3673 1.57 255.1 [M+HCOOH-H]- - - - - 2-Dodecylbenzenesulfonic acid 325.18432 1.1 193.5 [M-H]- InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21) 2-Dodecylbenzenesulfonic acid RM0139008 HMDB0031031 25457 2-hydroxyhexadecanoic acid 271.22778 1.88 173.1 [M-H]- InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19) 2-Hydroxypalmitic acid RM0152584 HMDB0031057 92836 2-Stearyl citrate 443.30159 1.93 209.7 [M-H]- InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)24(30,19-21(25)26)20-22(27)28/h30H,2-20H2,1H3,(H,25,26)(H,27,28) - - - - 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 295.155 0.84 168.8 [M-H]- InChI=1S/C16H24O5/c1-8-12-13(20-4)15(3)9(2)11(17)6-5-10(15)7-16(12,19)21-14(8)18/h9-11,13,17,19H,5-7H2,1-4H3 - - - - 3a,7a,12a-Trihydroxy-5b-cholestan-26-al 433.33243 2.05 220 [M-H]- InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 - - - - 3-Demethylubiquinone-9 779.59784 5.35 291 [M-H]- InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ 3-Demethylubiquinone-9 RM0135425 HMDB0060370 135398691 3-O-Sulfogalactosylceramide (d18:1/20:0) 834.57585 3.43 293.1 [M-H]- InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39+,41-,42?,43?,44+/m0/s1 - - - - 3-Oxostearic acid 297.2436 1.5 176.1 [M-H]- - - - - 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 547.23719 0.67 217.1 [M+HCOOH-H]- InChI=1S/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3 - - - - 5,8,11-EICOSATRIYNOIC ACID 299.20173 1.79 183 [M-H]- InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22) 5,8,11-Eicosatriynoic acid RM0139470 HMDB0246870 1781 5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol 455.28246 2.04 211.6 [M+HCOOH-H]- InChI=1S/C27H38O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-15,17,23-24,28-29H,16,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15- - - - - 8beta-Angeloyloxy-15-hydroxy-1alpha,10R-dimethoxy-3-oxo-11(13)-germacren-12,6alpha-olide 459.17892 5.58 211.8 [M+Cl]- InChI=1S/C22H32O8/c1-7-12(2)20(25)30-17-10-22(4,28-6)18(27-5)9-15(24)14(11-23)8-16-19(17)13(3)21(26)29-16/h7,14,16-19,23H,3,8-11H2,1-2,4-6H3/b12-7+ - - - - 9-Hydroxy-7-megastigmen-3-one glucoside 417.21299 0.66 195.1 [M+HCOOH-H]- InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10-11,13-18,20,22-24H,7-9H2,1-4H3/b6-5+ - - - - Acetaldehyde butyl phenethyl acetal 221.15443 0.81 154.3 [M-H]- InChI=1S/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3 - - - - Acorusnol 235.17028 0.66 155 [M-H]- InChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-12,16H,5-8H2,1-4H3 - - - - Annoglaxin 655.44264 2.21 256.7 [M+HCOOH-H]- InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-12-17-30(38)25-32(40)34-23-22-33(43-34)31(39)21-20-29(37)19-14-18-28(36)16-13-10-11-15-27-24-26(2)42-35(27)41/h24,26,28,30-34,36,38-40H,3-23,25H2,1-2H3 - - - - Annoreticuin 641.46313 2.24 253.3 [M+HCOOH-H]- InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 - - - - Antibiotic X 14889C 613.39564 2.1 246.3 [M-H]- InChI=1S/C33H58O10/c1-11-24(29-18(4)14-30(10,41-29)33(40)20(6)15-31(12-2,43-33)23(9)34)27(38)21(7)26(37)22(8)28-17(3)13-19(5)32(39,42-28)16-25(35)36/h17-24,26,28-29,34,37,39-40H,11-16H2,1-10H3,(H,35,36) - - - - Araliacerebroside 776.55239 3.66 281.8 [M+HCOOH-H]- InChI=1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/b21-19+ - - - - Artemether 297.17084 0.67 167 [M-H]- InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1 Artemether RM0021621 HMDB0015643 68911 Avenestergenin A1 636.38822 1.99 247 [M-H]- InChI=1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3 - - - - beta-Solamarine 866.49507 1.99 307.5 [M-H]- InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3 - - - - C10-LAS (TENTATIVE) 297.15307 0.81 183.5 [M-H]- InChI=1S/C16H26O3S/c1-3-5-6-7-9-14(8-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19) - - - - C11-LAS (STANDARD MIX) 311.1688 0.97 189 [M-H]- InChI=1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20) - - - - Cardiolipin 18:2 (d5)(is) 725.99455 5.72 411.1 [M-H-H]2- - - - - CDP-DG(16:0/18:1(11Z)) 978.52024 2.01 307.6 [M-H]- InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13,15,33-34,38-39,43-45,52-53H,3-12,14,16-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b15-13-/t38-,39-,43?,44+,45-/m1/s1 CDP-DG((16:0/18:1(11Z)))* - - - Ceanothine D 529.30509 1.08 225.1 [M+HCOOH-H]- InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13- - - - - Cer 10:0;2O/33:0 710.66643 5.78 286.7 [M+HCOOH-H]- InChI=1S/C43H87NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-8-6-4-2/h41-42,45-46H,3-40H2,1-2H3,(H,44,47) Cer 10:0;O2/33:0 RM0184748 Cer 11:0;2O/31:0 696.65068 5.6 283.7 [M+HCOOH-H]- InChI=1S/C42H85NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46) Cer 11:0;O2/31:0* - - - Cer 11:0;3O/31:1;(2OH) 726.62477 4.59 287.7 [M+HCOOH-H]- InChI=1S/C42H83NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-8-6-4-2/h19-20,38-41,44-47H,3-18,21-37H2,1-2H3,(H,43,48) - - - - Cer 12:0;2O/32:0 724.68205 5.96 289.4 [M+HCOOH-H]- InChI=1S/C44H89NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48) Cer 12:0;O2/32:0* - - - Cer 12:0;2O/32:1 722.66637 5.83 287.2 [M+HCOOH-H]- InChI=1S/C44H87NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-10-8-6-4-2/h16-17,42-43,46-47H,3-15,18-41H2,1-2H3,(H,45,48) Cer 12:0;O2/32:1 RM0184762 Cer 12:0;2O/33:0 738.69756 6.12 292.1 [M+HCOOH-H]- InChI=1S/C45H91NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-10-8-6-4-2/h43-44,47-48H,3-42H2,1-2H3,(H,46,49) Cer 12:0;O2/33:0* - - - Cer 13:1;3O/33:0;(2OH) 782.68753 5.39 300 [M+HCOOH-H]- InChI=1S/C46H91NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-10-8-6-4-2/h10,33,42-45,48-51H,3-9,11-32,34-41H2,1-2H3,(H,47,52) - - - - Cer 14:0;2O/21:1 596.52591 4.52 258.9 [M+HCOOH-H]- InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-12-10-8-6-4-2/h16-17,33-34,37-38H,3-15,18-32H2,1-2H3,(H,36,39) Cer 14:0;O2/21:1 RM0048258 Cer 15:0;2O/22:1 624.55764 4.34 265.8 [M+HCOOH-H]- InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-14-12-10-8-6-4-2/h16-17,35-36,39-40H,3-15,18-34H2,1-2H3,(H,38,41) Cer 15:0;O2/22:1 RM0123504 Cer 15:0;2O/26:1 680.62073 5.27 278.1 [M+HCOOH-H]- InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-14-12-10-8-6-4-2/h18-19,39-40,43-44H,3-17,20-38H2,1-2H3,(H,42,45) Cer 15:0;O2/26:1 RM0012683 Cer 15:0;2O/26:2 678.60384 4.82 276 [M+HCOOH-H]- InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-14-12-10-8-6-4-2/h15-16,18-19,39-40,43-44H,3-14,17,20-38H2,1-2H3,(H,42,45) Cer 15:0;O2/26:2 RM0121097 Cer 15:0;3O/26:0;(2OH) 714.62516 4.87 284.5 [M+HCOOH-H]- InChI=1S/C41H83NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47) Cer 15:0;O3/26:0;2OH RM0019994 Cer 15:1;2O/29:0;(2OH) 738.66121 5.21 292.3 [M+HCOOH-H]- InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-14-12-10-8-6-4-2/h36,38,41-43,46-48H,3-35,37,39-40H2,1-2H3,(H,45,49) - - - - Cer 16:0;2O/18:1 582.50994 3.73 255.7 [M+HCOOH-H]- InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,32-33,36-37H,3-15,18-31H2,1-2H3,(H,35,38) Cer 16:0;O2/18:1 RM0056787 Cer 16:0;2O/19:1 596.52391 3.96 259.5 [M+HCOOH-H]- InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-14-12-10-8-6-4-2/h17-18,33-34,37-38H,3-16,19-32H2,1-2H3,(H,36,39) Cer 16:0;O2/19:1 RM0184810 Cer 16:0;2O/24:1 666.60472 5.07 274.8 [M+HCOOH-H]- InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h18-19,38-39,42-43H,3-17,20-37H2,1-2H3,(H,41,44) Cer 16:0;O2/24:1 RM0122229 Cer 18:0;2O/17:0 598.54134 4.12 261.1 [M+HCOOH-H]- InChI=1S/C35H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,36,39) Cer 18:0;O2/17:0 RM0028401 52931125 Cer 18:0;2O/18:0 612.5568 4.45 264.2 [M+HCOOH-H]- InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40) Cer 18:0;O2/18:0 RM0135507 HMDB0011761 5283573 Cer 18:0;2O/20:0 640.5888 4.79 270.7 [M+HCOOH-H]- InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42) Cer 18:0;O2/20:0 RM0135508 HMDB0011764 5283574 Cer 18:1;O2/18:0 610.54045 4.19 262.6 [M+HCOOH-H]- Cer 18:1;O2/18:0 RM0135486 HMDB0004950 5283565 Cer 18:1;O2/24:0 694.63617 5.46 281.3 [M+HCOOH-H]- Cer 18:1;O2/24:0 RM0135489 HMDB0004956 5283571 Cer 19:0;2O/17:0;(2OH) 628.55168 3.97 266.9 [M+HCOOH-H]- InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)33(32-38)37-36(41)35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32H2,1-2H3,(H,37,41) Cer 19:0;O2/17:0;2OH RM0055765 Cer 19:0;2O/17:1 610.54148 5.15 262.1 [M+HCOOH-H]- InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,34-35,38-39H,3-15,17,19-33H2,1-2H3,(H,37,40) Cer 19:0;O2/17:1 RM0036521 Cer 19:0;2O/17:2 608.52564 3.79 260.4 [M+HCOOH-H]- InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,34-35,38-39H,3-9,11,13-15,17,19-33H2,1-2H3,(H,37,40) Cer 19:0;O2/17:2 RM0036523 Cer 19:0;2O/18:0 626.57231 4.61 267.4 [M+HCOOH-H]- InChI=1S/C37H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,38,41) Cer 19:0;O2/18:0 RM0120646 134748837 Cer 19:0;2O/18:1 624.55753 4.41 265.3 [M+HCOOH-H]- InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,35-36,39-40H,3-16,18,20-34H2,1-2H3,(H,38,41) Cer 19:0;O2/18:1 RM0123341 Cer 19:0;2O/19:1 638.57266 4.55 268.4 [M+HCOOH-H]- InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,36-37,40-41H,3-18,21-35H2,1-2H3,(H,39,42) Cer 19:0;O2/19:1 RM0185078 Cer 19:0;2O/20:1 652.5883 4.85 271.2 [M+HCOOH-H]- InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,37-38,41-42H,3-16,18,20-36H2,1-2H3,(H,40,43) Cer 19:0;O2/20:1 RM0048420 Cer 19:0;2O/23:0;(2OH) 712.64563 5.23 286.6 [M+HCOOH-H]- InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47) Cer 19:0;O2/23:0;2OH RM0002531 Cer 19:0;2O/24:1 708.65094 5.65 284.1 [M+HCOOH-H]- InChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h20-21,41-42,45-46H,3-19,22-40H2,1-2H3,(H,44,47) Cer 19:0;O2/24:1 RM0123349 Cer 19:0;2O/24:2 706.6347 5.23 282.4 [M+HCOOH-H]- InChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h15,17,20-21,41-42,45-46H,3-14,16,18-19,22-40H2,1-2H3,(H,44,47) Cer 19:0;O2/24:2 RM0185082 Cer 20:0;2O/20:0;(2OH) 684.61421 4.82 280 [M+HCOOH-H]- InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-44H,3-36H2,1-2H3,(H,41,45) Cer 20:0;O2/20:0;2OH RM0002458 Cer 20:0;2O/22:1;(2OH) 710.62988 4.8 285 [M+HCOOH-H]- InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21,39-41,44-46H,3-19,22-38H2,1-2H3,(H,43,47) Cer 20:0;O2/22:1;2OH RM0121824 Cer 20:0;2O/23:0;(2OH) 726.66108 5.43 289.6 [M+HCOOH-H]- InChI=1S/C43H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-42,45-47H,3-39H2,1-2H3,(H,44,48) Cer 20:0;O2/23:0;2OH RM0120644 Cer 20:0;2O/24:2 720.65062 5.42 285.6 [M+HCOOH-H]- InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h15,17,20-21,42-43,46-47H,3-14,16,18-19,22-41H2,1-2H3,(H,45,48) Cer 20:0;O2/24:2 RM0185137 Cer 20:2;O2/22:0 692.62071 5.03 279.1 [M+HCOOH-H]- Cer 20:2;O2/22:0 RM0028822 Cer 21:0;3O/19:0;(2OH) 700.60953 4.66 281.8 [M+HCOOH-H]- InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(43)39(45)36(35-42)41-40(46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46) Cer 21:0;O3/19:0;2OH RM0019960 Cer 22:0;2O/18:2 664.58818 4.68 273.2 [M+HCOOH-H]- InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,38-39,42-43H,3-11,13,15-17,19-20,22-37H2,1-2H3,(H,41,44) Cer 22:0;O2/18:2 RM0033126 Cer 22:0;2O/19:0 682.63499 5.4 280.8 [M+HCOOH-H]- InChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45) Cer 22:0;O2/19:0 RM0048612 134719849 Cer 22:0;2O/19:0;(2OH) 698.63005 5.04 283.6 [M+HCOOH-H]- InChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-40,43-45H,3-37H2,1-2H3,(H,42,46) Cer 22:0;O2/19:0;2OH RM0060586 Cer 22:0;2O/19:2 678.60386 4.9 276.3 [M+HCOOH-H]- InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16,20,23,39-40,43-44H,3-13,15,17-19,21-22,24-38H2,1-2H3,(H,42,45) Cer 22:0;O2/19:2 RM0185203 Cer 22:0;2O/22:0;(2OH) 740.67689 5.63 292.6 [M+HCOOH-H]- InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49) Cer 22:0;O2/22:0;2OH RM0123300 Cer 22:1;2O/19:0;(2OH) 696.61454 4.65 281.5 [M+HCOOH-H]- InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,38-40,43-45H,3-32,34,36-37H2,1-2H3,(H,42,46) Cer 22:1;O2/19:0;2OH RM0002528 Cer 23:0;2O/15:1 638.57305 4.64 268.5 [M+HCOOH-H]- InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,36-37,40-41H,3-11,13,15-35H2,1-2H3,(H,39,42) Cer 23:0;O2/15:1 RM0185219 Cer 23:0;2O/17:0 668.61942 5.2 277.2 [M+HCOOH-H]- InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44) Cer 23:0;O2/17:0 RM0185220 Cer 23:0;3O/21:0;(2OH) 756.67153 5.19 297 [M+HCOOH-H]- InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(47)43(49)40(39-46)45-44(50)42(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50) - - - - Cer 23:1;2O/17:0;(2OH) 682.59879 4.87 277 [M+HCOOH-H]- InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45) - - - - Cer 24:0;3O/22:0;(2OH) 784.70254 5.82 299 [M+HCOOH-H]- InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(49)45(51)42(41-48)47-46(52)44(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-45,48-51H,3-41H2,1-2H3,(H,47,52) - - - - Cer 24:1;2O/21:0;(2OH) 752.67674 5.4 295.7 [M+HCOOH-H]- InChI=1S/C45H89NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-43(48)42(41-47)46-45(50)44(49)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h37,39,42-44,47-49H,3-36,38,40-41H2,1-2H3,(H,46,50) - - - - Cer 25:0;2O/22:0;(2OH) 782.72423 6.13 300.6 [M+HCOOH-H]- InChI=1S/C47H95NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-45(50)44(43-49)48-47(52)46(51)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h44-46,49-51H,3-43H2,1-2H3,(H,48,52) - - - - Cer 26:1;2O/17:0;(2OH) 724.64445 5.46 286.9 [M+HCOOH-H]- InChI=1S/C43H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-41(46)40(39-45)44-43(48)42(47)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h35,37,40-42,45-47H,3-34,36,38-39H2,1-2H3,(H,44,48) - - - - Cer 27:1;3O/16:0;(2OH) 740.64065 4.8 291 [M+HCOOH-H]- InChI=1S/C43H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-40(46)42(48)39(38-45)44-43(49)41(47)37-35-33-31-29-26-16-14-12-10-8-6-4-2/h28,30,39-42,45-48H,3-27,29,31-38H2,1-2H3,(H,44,49) - - - - Cer 29:0;2O/16:0;(2OH) 754.69247 5.8 295.3 [M+HCOOH-H]- InChI=1S/C45H91NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(48)42(41-47)46-45(50)44(49)40-38-36-34-32-29-16-14-12-10-8-6-4-2/h42-44,47-49H,3-41H2,1-2H3,(H,46,50) - - - - Cer 29:0;2O/17:1 750.69825 6.16 293.1 [M+HCOOH-H]- InChI=1S/C46H91NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h16,18,44-45,48-49H,3-15,17,19-43H2,1-2H3,(H,47,50) Cer 29:0;O2/17:1 RM0185269 Cer 29:0;2O/19:0;(2OH) 796.7394 6.28 303.9 [M+HCOOH-H]- InChI=1S/C48H97NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-46(51)45(44-50)49-48(53)47(52)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h45-47,50-52H,3-44H2,1-2H3,(H,49,53) - - - - Cer 29:1;3O/15:0;(2OH) 754.65621 5.01 294.2 [M+HCOOH-H]- InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-41(47)43(49)40(39-46)45-44(50)42(48)38-36-34-32-30-27-14-12-10-8-6-4-2/h29,31,40-43,46-49H,3-28,30,32-39H2,1-2H3,(H,45,50) - - - - Cer 30:0;2O/16:0 752.71323 6.27 295.3 [M+HCOOH-H]- InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50) Cer 30:0;O2/16:0 RM0185271 Cer 30:0;2O/16:0;(2OH) 768.70819 5.97 297.9 [M+HCOOH-H]- InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-44(49)43(42-48)47-46(51)45(50)41-39-37-35-33-30-16-14-12-10-8-6-4-2/h43-45,48-50H,3-42H2,1-2H3,(H,47,51) - - - - Cer 30:1;3O/15:0;(2OH) 768.67173 5.2 297 [M+HCOOH-H]- InChI=1S/C45H89NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-42(48)44(50)41(40-47)46-45(51)43(49)39-37-35-33-31-28-14-12-10-8-6-4-2/h30,32,41-44,47-50H,3-29,31,33-40H2,1-2H3,(H,46,51) - - - - Cer 36:0;O2 612.55676 4.35 264.4 [M+HCOOH-H]- Cer 36:0;O2 RM0122207 Cer 42:1;O2 694.63488 5.18 281.6 [M+HCOOH-H]- Cer 42:1;O2 RM0138775 Cer 8:0;2O/34:3 690.60435 4.66 277.5 [M+HCOOH-H]- InChI=1S/C42H79NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-42(46)43-40(39-44)41(45)37-35-6-4-2/h11-12,14-15,17-18,40-41,44-45H,3-10,13,16,19-39H2,1-2H3,(H,43,46) Cer 8:0;O2/34:3 RM0185387 CGP72383 556.26773 0.76 227.8 [M+HCOOH-H]- - - - - Citbismine C 719.20175 0.58 226.1 [M+Cl]- InChI=1S/C37H36N2O11/c1-37(2,45)36-27(25-22(50-36)14-19(41)24-30(25)39(4)28-15(32(24)43)9-11-18(40)34(28)48-7)26-21(47-6)13-17-23(33(26)44)31(42)16-10-12-20(46-5)35(49-8)29(16)38(17)3/h9-14,27,36,40-41,44-45H,1-8H3 - - - - CL 16:0_16:0_18:1_18:1 701.49529 6.54 407.4 [M-H-H]2- CL 16:0_16:0_18:1_18:1 RM0162819 CL 16:0_16:1_18:1_18:1 700.48737 6.34 406.4 [M-H-H]2- CL 16:0_16:1_18:1_18:1 RM0162817 CL 16:0_16:1_18:1_18:2 699.47951 6.1 405.4 [M-H-H]2- CL 16:0_16:1_18:1_18:2 RM0162814 CL 16:0_18:1_18:1_18:2 713.49518 6.34 410.7 [M-H-H]2- CL 16:0_18:1_18:1_18:2 RM0162844 CL 16:0_18:1_18:2_20:2 726.50281 6.35 415.1 [M-H-H]2- CL 16:0_18:1_18:2_20:2 RM0178538 CL 16:1_16:1_18:1_18:2 698.4716 5.86 404.9 [M-H-H]2- CL 16:1_16:1_18:1_18:2 RM0162813 CL 16:1_16:1_18:2_18:2 697.46401 5.64 404 [M-H-H]2- CL 16:1_16:1_18:2_18:2 RM0162811 CL 16:1_18:1_18:1_18:2 712.48724 6.13 409.1 [M-H-H]2- CL 16:1_18:1_18:1_18:2 RM0162841 CL 16:1_18:1_18:2_18:2 711.48 5.89 408.5 [M-H-H]2- CL 16:1_18:1_18:2_18:2 RM0162839 CL 16:1_18:1_18:2_20:2 725.49578 6.14 413.1 [M-H-H]2- CL 16:1_18:1_18:2_20:2 RM0178651 CL 16:1_18:1_18:2_20:3 724.48717 5.93 371.3 [M-H-H]2- CL 16:1_18:1_18:2_20:3 RM0162863 CL 16:1_18:2_18:2_18:2 710.47233 5.67 407.4 [M-H-H]2- CL 16:1_18:2_18:2_18:2 RM0162786 CL 16:1_18:2_18:2_20:3 723.48033 5.72 411.3 [M-H-H]2- CL 16:1_18:2_18:2_20:3* - - - CL 16:1_18:2_18:2_20:4 722.47157 5.64 411.7 [M-H-H]2- CL 16:1_18:2_18:2_20:4 RM0178660 CL 16:1_18:2_18:2_22:6 734.47175 5.51 414 [M-H-H]2- CL 16:1_18:2_18:2_22:6 RM0162881 CL 16:1_18:2_20:3_20:3 736.48701 5.78 415.1 [M-H-H]2- CL 16:1_18:2_20:3_20:3 RM0178662 CL 16:1_18:2_20:3_22:6 747.48029 5.55 417.4 [M-H-H]2- CL 16:1_18:2_20:3_22:6 RM0178664 CL 18:1_18:1_18:2_20:2 739.51035 6.37 418.4 [M-H-H]2- CL 18:1_18:1_18:2_20:2 RM0179093 CL 18:1_18:2_18:2_20:2 738.50274 6.17 417.3 [M-H-H]2- CL 18:1_18:2_18:2_20:2 RM0179104 CL 18:1_18:2_18:2_20:3 737.49481 5.98 416.2 [M-H-H]2- CL 18:1_18:2_18:2_20:3 RM0162887 CL 18:1_18:2_18:2_22:6 748.48703 5.78 382.4 [M-H-H]2- CL 18:1_18:2_18:2_22:6 RM0162901 CL 18:1_18:2_20:3_22:6 761.49474 5.82 422.7 [M-H-H]2- CL 18:1_18:2_20:3_22:6 RM0179119 CL 18:2_18:2_18:2_18:3 722.47095 5.5 410.2 [M-H-H]2- CL 18:2_18:2_18:2_18:3 RM0162861 CL 18:2_18:2_18:2_22:5 748.48591 5.65 418.5 [M-H-H]2- CL 18:2_18:2_18:2_22:5 RM0179304 CL 18:2_18:2_20:3_22:6 760.48728 5.64 421.8 [M-H-H]2- CL 18:2_18:2_20:3_22:6 RM0162913 CL 18:2_20:3_20:3_20:3 762.50278 6.03 423.5 [M-H-H]2- CL 18:2_20:3_20:3_20:3* - - - CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) 1449.98025 5.93 369.6 [M-H]- InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-28,32-35,37-39,75-77,82H,5-20,24,29-31,36,40-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,27-23-,32-28-,37-33-,38-34-,39-35-/t75-,76+,77+/m0/s1 CL 18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z) RM0179133 CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z)) 1471.96235 5.68 369.5 [M-H]- CL 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/18:1(9Z)/16:1(9Z)* - - - Coenzyme Q9 793.61351 5.58 296.2 [M-H]- InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ Coenzyme Q9 RM0135423 HMDB0006707 5280473 Dehydroisoandrosterone 3-glucuronide 509.23668 0.81 208.6 [M+HCOOH-H]- InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14?,15?,16?,18-,19-,20+,21?,23+,24?,25?/m0/s1 - - - - DG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 641.51774 4.88 266.2 [M-H]- InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,39,42H,3-4,6,8-10,12,14-16,19,22-23,25,27-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,26-24-/t39-/m0/s1 DG 16:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0* - - - DG(18:0/0:0/22:6n3) 667.53266 2.04 263.2 [M-H]- InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1 - - - - DG(18:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 669.54846 5.3 272.4 [M-H]- InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-/t41-/m0/s1 DG 18:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0* - - - DG(20:1n9/0:0/22:6n3) 693.54849 2.04 269.7 [M-H]- InChI=1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1 - - - - DG(22:0/0:0/22:6n3) 723.59528 2.3 276.1 [M-H]- InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45,48H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t45-/m0/s1 - - - - DG(22:5n3/0:0/22:6n3) 759.52375 5.16 288 [M+HCOOH-H]- InChI=1S/C47H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35,37,45,48H,3-4,9-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t45-/m0/s1 - - - - Dicaffeoylputrescine 447.13412 0.69 207.3 [M+Cl]- InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+ - - - - Dinorcapsaicin 276.16046 1.31 171.2 [M-H]- InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+ - - - - DL-2-hydroxy stearic acid 299.25916 2 180.1 [M-H]- InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21) - - - - Dodecylbenzenesulfonic acid 325.18429 1.15 183.5 [M-H]- Dodecylbenzenesulfonic acid RM0004295 Epioxylubimin 251.16503 0.84 158.1 [M-H]- InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3 - - - - Estriol-17-glucuronide 499.17172 0.83 221.6 [M+Cl]- InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1 - - - - Estriol-3-glucuronide 499.17155 6.66 221.7 [M+Cl]- InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 Estriol-3-glucuronide RM0002267 HMDB0010335 160638 Ethyl 7-epi-12-hydroxyjasmonate glucoside 415.19732 0.72 195.7 [M-H]- InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+ - - - - FA 16:0 255.23281 2.29 168.2 [M-H]- InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Palmitic acid RM0153571 HMDB0000220 985 FA 20:4 303.23292 2.06 180.9 [M-H]- InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12- Eicosatetraenoic acid RM0152034 FA 22:5 329.24852 2.16 186.7 [M-H]- InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15- Docosapentaenoic acid RM0149942 FA 22:6 327.23298 2 186.4 [M-H]- InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- Docosahexaenoic acid RM0137845 FA 28:7 409.31101 6.49 221.2 [M-H]- InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22H,2,5,8,11,14,17,20,23-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21- Octacosaheptaenoic acid RM0072318 Ganglioside GA1 (d18:1/18:0) 1253.77165 2.61 366.8 [M-H]- InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54?,55+,56-,57+,58+,59-,60+,61-,62-/m0/s1 - - - - Ganglioside GM3 (d18:0/18:1(11Z)) 1179.73676 3.02 347.7 [M-H]- InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h14,16,40-45,47-57,62-64,66-68,70-74H,4-13,15,17-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b16-14-/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54?,55-,56+,57-,59-/m0/s1 - - - - Ganglioside GM3 (d18:1/16:0) 1151.70215 2.44 348.4 [M-H]- InChI=1S/C57H104N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h28,30,38-43,45-55,60-62,64-66,68-72H,4-27,29,31-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/b30-28+/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49?,50+,51+,52?,53-,54+,55-,57-/m0/s1 GM3 18:1;O2/16:0 RM0135628 HMDB0004844 44262036 Ganglioside GM3 (d18:1/20:0) 1243.74146 2.61 366.1 [M+Cl]- InChI=1S/C61H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h32,34,42-47,49-59,64-66,68-70,72-76H,4-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b34-32+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53?,54+,55+,56?,57-,58+,59-,61-/m0/s1 GM3 18:1;O2/20:0 RM0138885 HMDB0004846 44262038 Ganoderic acid V 527.33774 2.01 231.6 [M-H]- InChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11- - - - - HBMP 16:0_18:1_16:0 985.74687 5.39 326 [M-H]- InChI=1S/C56H107O11P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,52-53,57H,4-24,27-51H2,1-3H3,(H,61,62) - - - - HBMP 18:1_18:2_16:0 1009.74707 5.14 328.9 [M-H]- InChI=1S/C58H107O11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-57(61)68-54(50-59)52-66-70(63,64)67-53-55(51-65-56(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)69-58(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,54-55,59H,4-16,18-19,21-24,29-53H2,1-3H3,(H,63,64) - - - - HBMP 18:2_18:2_18:0 1035.76279 5.18 333.2 [M-H]- InChI=1S/C60H109O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-53-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,56-57,61H,4-16,19,22-25,28,31-55H2,1-3H3,(H,65,66) - - - - HBMP 18:2_18:2_18:1 1033.74692 4.86 332.1 [M-H]- InChI=1S/C60H107O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-53-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-30,56-57,61H,4-16,19,22-24,31-55H2,1-3H3,(H,65,66) - - - - HBMP 18:2_20:0_12:0 983.73141 5.11 324.7 [M-H]- InChI=1S/C56H105O11P/c1-4-7-10-13-16-19-21-23-25-26-28-30-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-33-18-15-12-9-6-3)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-34-31-29-27-24-22-20-17-14-11-8-5-2/h17,20,24,27,52-53,57H,4-16,18-19,21-23,25-26,28-51H2,1-3H3,(H,61,62) - - - - Hex2Cer 42:1;2O 1018.73998 4.84 328.2 [M+HCOOH-H]- InChI=1S/C54H103NO13/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-46(59)55-42(43(58)37-35-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h14-15,42-45,47-54,56-58,60-64H,3-13,16-41H2,1-2H3,(H,55,59) Hex2Cer 42:1;O2 RM0026955 HexCer 14:2;2O/29:0 868.68769 4.79 306.9 [M+HCOOH-H]- InChI=1S/C49H93NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-45(53)50-42(43(52)38-36-34-32-30-12-10-8-6-4-2)41-57-49-48(56)47(55)46(54)44(40-51)58-49/h12,30,36,38,42-44,46-49,51-52,54-56H,3-11,13-29,31-35,37,39-41H2,1-2H3,(H,50,53) HexCer 14:2;O2/29:0 RM0125862 HexCer 17:3;2O/3:0 544.31312 1.88 236.6 [M+HCOOH-H]- InChI=1S/C26H45NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20(29)19(27-22(30)4-2)18-34-26-25(33)24(32)23(31)21(17-28)35-26/h7-8,11-12,15-16,19-21,23-26,28-29,31-33H,3-6,9-10,13-14,17-18H2,1-2H3,(H,27,30) HexCer 17:3;O2/3:0* - - - HexCer 18:1;2O/23:0;O 858.6672 4.72 305 [M+HCOOH-H]- InChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(51)46(55)48-39(38-56-47-45(54)44(53)43(52)42(37-49)57-47)40(50)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-45,47,49-54H,3-32,34,36-38H2,1-2H3,(H,48,55) HexCer 18:1;O2/23:0;O RM0059921 HexCer 18:1;2O/24:1;O 870.66728 4.28 307.4 [M+HCOOH-H]- InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h21-22,34,36,40-46,48,50-55H,3-20,23-33,35,37-39H2,1-2H3,(H,49,56) HexCer 18:1;O2/24:1;O RM0004211 HexCer 20:0;2O/20:0;O 846.66658 4.4 304 [M+HCOOH-H]- InChI=1S/C46H91NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-44,46,48-53H,3-37H2,1-2H3,(H,47,54) HexCer 20:0;O2/20:0;O RM0125637 HexCer 20:1;2O/19:0;O 830.63571 4.3 299.7 [M+HCOOH-H]- InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(48)37(36-54-45-43(52)42(51)41(50)40(35-47)55-45)46-44(53)39(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,37-43,45,47-52H,3-30,32,34-36H2,1-2H3,(H,46,53) HexCer 20:1;O2/19:0;O RM0044074 HexCer 20:1;2O/24:0;O 900.71358 5.03 313.5 [M+HCOOH-H]- InChI=1S/C50H97NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h36,38,42-48,50,52-57H,3-35,37,39-41H2,1-2H3,(H,51,58) HexCer 20:1;O2/24:0;O RM0045735 HexCer 21:1;2O/22:0;O 886.69828 5.13 310.7 [M+HCOOH-H]- InChI=1S/C49H95NO9/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(53)48(57)50-41(40-58-49-47(56)46(55)45(54)44(39-51)59-49)42(52)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,37,41-47,49,51-56H,3-34,36,38-40H2,1-2H3,(H,50,57) HexCer 21:1;O2/22:0;O RM0121939 HexCer 22:0;2O/22:0;O 902.72912 5.17 315.6 [M+HCOOH-H]- InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-48,50,52-57H,3-41H2,1-2H3,(H,51,58) HexCer 22:0;O2/22:0;O RM0044873 HexCer 34:1;2O/9:0 870.70339 5.22 308.1 [M+HCOOH-H]- InChI=1S/C49H95NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-43(52)42(50-45(53)39-37-35-10-8-6-4-2)41-57-49-48(56)47(55)46(54)44(40-51)58-49/h36,38,42-44,46-49,51-52,54-56H,3-35,37,39-41H2,1-2H3,(H,50,53) HexCer 34:1;O2/9:0 RM0185962 HexCer 38:0;2O/3:0 844.68771 4.97 304.6 [M+HCOOH-H]- InChI=1S/C47H93NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41(50)40(48-43(51)4-2)39-55-47-46(54)45(53)44(52)42(38-49)56-47/h40-42,44-47,49-50,52-54H,3-39H2,1-2H3,(H,48,51) HexCer 38:0;O2/3:0* - - - HexCer 38:0;O2 802.64067 4.34 296.7 [M+HCOOH-H]- HexCer 38:0;O2 RM0125438 HexCer 38:0;O3 818.63817 4.25 299.3 [M+HCOOH-H]- HexCer 38:0;O3 RM0060186 HexCer 38:1;2O/3:0 842.6726 4.83 302.9 [M+HCOOH-H]- InChI=1S/C47H91NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41(50)40(48-43(51)4-2)39-55-47-46(54)45(53)44(52)42(38-49)56-47/h36-37,40-42,44-47,49-50,52-54H,3-35,38-39H2,1-2H3,(H,48,51) HexCer 38:1;O2/3:0 RM0185975 HexCer 38:1;O2 800.6251 4.19 294.5 [M+HCOOH-H]- HexCer 38:1;O2 RM0045050 HexCer 38:1;O3 816.61996 4.08 297 [M+HCOOH-H]- HexCer 38:1;O3 RM0134071 HexCer 40:0;O2 830.67204 4.77 301.9 [M+HCOOH-H]- HexCer 40:0;O2 RM0134078 HexCer 40:0;O3 846.67055 4.68 305.1 [M+HCOOH-H]- HexCer 40:0;O3 RM0045402 HexCer 40:1;O2 828.65719 4.62 300.1 [M+HCOOH-H]- HexCer 40:1;O2 RM0013839 HexCer 40:1;O3 844.6524 4.51 302.4 [M+HCOOH-H]- HexCer 40:1;O3 RM0134069 HexCer 40:2;O3 842.63582 4.13 301.2 [M+HCOOH-H]- HexCer 40:2;O3 RM0125173 HexCer 42:0;O2 858.70393 5.17 307.6 [M+HCOOH-H]- HexCer 42:0;O2 RM0121435 HexCer 42:0;O3 874.6985 5.09 309.8 [M+HCOOH-H]- HexCer 42:0;O3 RM0045438 HexCer 42:1;O2 856.68871 5.03 305.4 [M+HCOOH-H]- HexCer 42:1;O2 RM0134084 HexCer 42:1;O3 872.68425 4.66 309.1 [M+HCOOH-H]- HexCer 42:1;O3 RM0134074 HexCer 42:2;O2 854.67309 4.59 304 [M+HCOOH-H]- HexCer 42:2;O2 RM0138616 HexCer 42:2;O3 870.66697 4.48 306.5 [M+HCOOH-H]- HexCer 42:2;O3 RM0060558 HexCer 42:3;O2 852.65659 4.22 302.4 [M+HCOOH-H]- HexCer 42:3;O2 RM0040060 HexCer 42:3;O3 868.65046 4.11 305 [M+HCOOH-H]- HexCer 42:3;O3 RM0060559 HexCer 44:1;O2 884.71884 5.41 310.9 [M+HCOOH-H]- HexCer 44:1;O2 RM0016133 HexCer 44:1;O3 900.71412 5.32 313.5 [M+HCOOH-H]- HexCer 44:1;O3 RM0033969 HexCer 44:2;O2 882.70354 4.99 310 [M+HCOOH-H]- HexCer 44:2;O2 RM0016269 HexCer 44:2;O3 898.69837 4.89 312.3 [M+HCOOH-H]- HexCer 44:2;O3 RM0046609 Hexylbenzene 207.13897 0.81 149.5 [M+HCOOH-H]- - - - - Hygromycin B 526.22381 0.74 217.4 [M-H]- InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3 - - - - Isomaltose 387.11505 0.6 172.8 [M+HCOOH-H]- InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 Isomaltose RM0138945 HMDB0002923 439193 Isopetasoside 431.18389 0.53 209.9 [M+Cl]- - - - - Janthitrem G 674.36815 1.89 255.5 [M+HCOOH-H]- InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3 - - - - linoleic acid 279.23296 2.11 173.5 [M-H]- InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) Linoleic acid RM0149976 HMDB0000673 5280450 LNAPE 16:1/N-24:1 798.60073 4.56 285.7 [M-H]- InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h14,16-18,43,47H,3-13,15,19-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 18:0/N-17:0 732.55412 4.34 273.5 [M-H]- InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-36-38(42)37-49-50(45,46)48-35-34-41-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,41,43)(H,45,46) - - - - LNAPE 18:0/N-18:0 746.57001 4.55 276.5 [M-H]- InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,43H,3-38H2,1-2H3,(H,42,44)(H,46,47) - - - - LNAPE 18:1/N-16:0 716.52324 3.72 268.1 [M-H]- InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45) - - - - LNAPE 18:1/N-22:0 800.61706 4.99 287.6 [M-H]- InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,43,47H,3-17,19-22,24-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 18:2/N-18:0 742.53894 4.29 273.3 [M-H]- InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39,43H,3-11,13,15-17,19,21-38H2,1-2H3,(H,42,44)(H,46,47) - - - - LNAPE 18:2/N-19:0 756.55434 4.04 276.4 [M-H]- InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(45)43-36-37-50-52(47,48)51-39-40(44)38-49-42(46)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40,44H,3-11,13,15-17,19,21-39H2,1-2H3,(H,43,45)(H,47,48) - - - - LNAPE 18:2/N-22:1 796.585 4.23 283.9 [M-H]- InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,43,47H,3-11,13,15-16,20-22,24-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 18:2/N-24:1 824.61621 4.63 290.4 [M-H]- InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45,49H,3-11,13,15-16,20-24,26-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 20:1/N-18:1 770.57004 4.17 279.4 [M-H]- InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,41,45H,3-16,20,22-40H2,1-2H3,(H,44,46)(H,48,49) - - - - LNAPE 20:4/N-19:0 780.5546 3.86 279.7 [M-H]- InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)51-40-42(46)41-53-54(49,50)52-39-38-45-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,42,46H,3-10,12,14-16,18,20-22,24,26-28,30,32-41H2,1-2H3,(H,45,47)(H,49,50) - - - - LNAPE 20:4/N-22:1 820.58582 4.15 287.7 [M-H]- InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,26,28,32,34,45,49H,3-11,13,15-16,21-25,27,29-31,33,35-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 20:4/N-22:6 810.50738 2.85 280.6 [M-H]- InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,45,49H,3-4,6,8-10,15-16,21,23,25,30-31,36-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 20:4/N-24:0 850.63278 5 295.9 [M-H]- InChI=1S/C49H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,30,34,36,47,51H,3-11,13,15-17,19,21-27,29,31-33,35,37-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 20:4/N-24:1 848.61659 4.56 293.6 [M-H]- InChI=1S/C49H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,28,30,34,36,47,51H,3-11,13,15-16,21-27,29,31-33,35,37-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:3/N-18:0 796.58529 4.36 285.1 [M-H]- InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,43,47H,3-10,12,14-16,18,20,23-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 22:4/N-18:0 794.56989 4.17 283.3 [M-H]- InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,43,47H,3-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 22:4/N-18:2 790.5381 3.34 279.5 [M-H]- InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,43,47H,3-10,15-16,20,24-25,27,29-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 22:4/N-19:0 808.58581 4.25 286.7 [M-H]- InChI=1S/C46H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,44,48H,3-10,12,14-16,18,20-21,24-26,28,30-43H2,1-2H3,(H,47,49)(H,51,52) - - - - LNAPE 22:4/N-20:2 818.57023 3.9 287.6 [M-H]- InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,45,49H,3-10,15-16,21,23,25-27,29,31-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 22:5/N-16:0 764.52412 3.33 275.3 [M-H]- InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41,45H,3-4,6,8-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,44,46)(H,48,49) - - - - LNAPE 22:5/N-17:0 778.53933 3.53 278.9 [M-H]- InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)51-40-42(46)41-53-54(49,50)52-39-38-45-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,42,46H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-41H2,1-2H3,(H,45,47)(H,49,50) - - - - LNAPE 22:5/N-18:0 792.55456 3.75 282.4 [M-H]- InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,43,47H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 22:5/N-18:1 790.53875 3.87 281.5 [M-H]- InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,43,47H,3-4,6,8-10,12,14-16,20,24-25,27,29-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 22:5/N-19:0 806.57031 3.96 285.4 [M-H]- InChI=1S/C46H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,44,48H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-43H2,1-2H3,(H,47,49)(H,51,52) - - - - LNAPE 22:5/N-22:1 846.60128 4.31 293.1 [M-H]- InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,30,32,47,51H,3-5,7,9-11,13,15-16,21-23,25,27-29,31,33-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:5/N-22:3 842.56994 3.7 290.1 [M-H]- InChI=1S/C49H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,47,51H,3-5,7,9-10,15-16,21-22,27-29,31,33-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:6/N-14:0 734.47627 2.82 268.3 [M-H]- InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)48-37-39(43)38-50-51(46,47)49-36-35-42-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,39,43H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-38H2,1-2H3,(H,42,44)(H,46,47) - - - - LNAPE 22:6/N-15:0 748.49188 3 271.6 [M-H]- InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)49-38-40(44)39-51-52(47,48)50-37-36-43-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40,44H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39H2,1-2H3,(H,43,45)(H,47,48) - - - - LNAPE 22:6/N-16:0 762.50717 4.85 274.8 [M-H]- InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41,45H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,44,46)(H,48,49) - - - - LNAPE 22:6/N-16:3 756.46046 2.54 269.3 [M-H]- InChI=1S/C43H68NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,30,32,41,45H,3-4,9-10,15-16,19,22,27-29,31,33-40H2,1-2H3,(H,44,46)(H,48,49) - - - - LNAPE 22:6/N-17:1 774.50775 3.03 276.2 [M-H]- InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)51-40-42(46)41-53-54(49,50)52-39-38-45-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42,46H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41H2,1-2H3,(H,45,47)(H,49,50) - - - - LNAPE 22:6/N-18:1 788.52413 3.24 279.2 [M-H]- InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43,47H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 22:6/N-18:3 784.4929 2.7 275.5 [M-H]- InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)52-41-43(47)42-54-55(50,51)53-40-39-46-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43,47H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,46,48)(H,50,51) - - - - LNAPE 22:6/N-20:0 818.56794 3.56 286.1 [M-H]- InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45,49H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 22:6/N-20:2 814.53858 3.28 283.5 [M-H]- InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,28,30,34,36,45,49H,3-4,6,8-10,15-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 22:6/N-20:3 812.52318 3.01 281.7 [M-H]- InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,28,30,34,36,45,49H,3-4,9-10,15-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 22:6/N-20:5 808.49178 2.64 279.5 [M-H]- InChI=1S/C47H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45,49H,3-4,9-10,15-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 22:6/N-22:0 846.60155 4.46 293.8 [M-H]- InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,47,51H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:6/N-22:3 840.55447 3.43 288.6 [M-H]- InChI=1S/C49H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,36,38,47,51H,3-5,7,9-10,15-16,21-22,27-29,31,33-35,37,39-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:6/N-22:4 838.53906 3.11 286.5 [M-H]- InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,36,38,47,51H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:6/N-22:5 836.52311 2.87 285.3 [M-H]- InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47,51H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:6/N-22:6 834.5073 2.75 284.2 [M-H]- InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47,51H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,50,52)(H,54,55) - - - - LNAPE 22:6/N-24:6 862.53854 2.96 290.6 [M-H]- InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-25,27-29,32-35,38,40,49,53H,3-4,9-10,15-16,21-22,26,30-31,36-37,39,41-48H2,1-2H3,(H,52,54)(H,56,57) - - - - LNAPE 23:0/N-18:1 814.63261 5.19 290.7 [M-H]- InChI=1S/C46H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24,44,48H,3-17,19-23,25-43H2,1-2H3,(H,47,49)(H,51,52) - - - - LNAPE 24:1/N-18:1 826.63244 4.96 291.6 [M-H]- InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17-19,25,45,49H,3-16,20-24,26-44H2,1-2H3,(H,48,50)(H,52,53) - - - - LNAPE 8:0/N-15:1 562.35137 1.9 234.6 [M-H]- InChI=1S/C28H54NO8P/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-27(31)29-22-23-36-38(33,34)37-25-26(30)24-35-28(32)21-19-16-8-6-4-2/h10-11,26,30H,3-9,12-25H2,1-2H3,(H,29,31)(H,33,34) - - - - LPC 14:0 512.29913 1.04 230.1 [M+HCOOH-H]- LPC 14:0 RM0135070 HMDB0010379 460604 LPC 15:0 526.31485 1.3 233.9 [M+HCOOH-H]- InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3 LPC 15:0 RM0017309 LPC 16:0 540.33057 1.43 237.5 [M+HCOOH-H]- LPC 16:0 RM0134475 LPC 16:1 538.31485 1.18 234.9 [M+HCOOH-H]- LPC 16:1 RM0048603 LPC 17:0 554.34619 1.75 241.2 [M+HCOOH-H]- InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3 LPC 17:0 RM0134474 LPC 17:1 552.33057 1.39 238.6 [M+HCOOH-H]- InChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h11-12,24,27H,5-10,13-23H2,1-4H3 LPC 17:1 RM0134477 LPC 18:0 568.3621 1.91 244.6 [M+HCOOH-H]- LPC 18:0 RM0106163 LPC 18:1 566.34627 1.52 241.9 [M+HCOOH-H]- LPC 18:1 RM0042845 LPC 18:1(d7)(is) 573.39003 1.63 242.4 [M+HCOOH-H]- InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3 - - - - LPC 18:2 564.33083 1.2 238.6 [M+HCOOH-H]- LPC 18:2 RM0048598 LPC 18:3 562.31504 1.05 237.5 [M+HCOOH-H]- LPC 18:3 RM0134471 LPC 19:0 582.37765 2.06 248.4 [M+HCOOH-H]- InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3 LPC 19:0 RM0134490 LPC 20:0 596.39317 2.18 251.7 [M+HCOOH-H]- LPC 20:0 RM0134472 LPC 20:1 594.37748 1.97 248.8 [M+HCOOH-H]- LPC 20:1 RM0048599 LPC 20:2 592.36192 1.75 246.2 [M+HCOOH-H]- LPC 20:2 RM0104271 LPC 20:3 590.34641 1.33 243.4 [M+HCOOH-H]- LPC 20:3 RM0134469 LPC 20:4 588.33103 1.17 242.8 [M+HCOOH-H]- LPC 20:4 RM0048636 LPC 22:0 624.4244 2.45 258.3 [M+HCOOH-H]- LPC 22:0 RM0048620 LPC 22:4 616.36169 1.5 248.7 [M+HCOOH-H]- LPC 22:4 RM0048630 LPC 22:5 614.34606 1.21 247 [M+HCOOH-H]- InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3 LPC 22:5 RM0048600 LPC 22:6 612.33062 1.11 246.4 [M+HCOOH-H]- InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3 LPC 22:6 RM0134493 LPC 24:1 650.43989 2.45 261.7 [M+HCOOH-H]- InChI=1S/C32H64NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h14-15,31,34H,5-13,16-30H2,1-4H3 LPC 24:1 RM0103836 LPC O-16:0 526.35123 1.79 236.2 [M+HCOOH-H]- InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3 LPC O-16:0 RM0133233 162126 LPC O-16:1 524.33567 1.74 236.7 [M+HCOOH-H]- InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h10-11,24,26H,5-9,12-23H2,1-4H3 LPC O-16:1 RM0096741 LPC O-18:0 554.3826 2.06 243 [M+HCOOH-H]- InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3 LPC O-18:0 RM0135072 HMDB0011149 2733532 LPE 16:0 452.27819 1.52 209.6 [M-H]- LPE 16:0 RM0134456 LPE 16:1 450.26248 1.23 206.8 [M-H]- LPE 16:1 RM0090013 LPE 17:0 466.29369 1.86 213.9 [M-H]- InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27) LPE 17:0 RM0012607 LPE 18:0 480.3095 1.99 217.3 [M-H]- LPE 18:0 RM0017276 LPE 18:1 478.29369 1.73 214.4 [M-H]- LPE 18:1 RM0104274 LPE 18:1(d7)(is) 485.3377 1.72 214.9 [M-H]- InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28) - - - - LPE 18:2 476.27821 1.27 211.5 [M-H]- LPE 18:2 RM0048672 LPE 19:0 494.32498 2.11 220.7 [M-H]- InChI=1S/C24H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25/h23,26H,2-22,25H2,1H3,(H,28,29) LPE 19:0 RM0097987 LPE 20:1 506.32514 2.01 221.6 [M-H]- LPE 20:1 RM0104269 LPE 20:4 500.27818 1.23 216.4 [M-H]- LPE 20:4 RM0097815 LPE 22:3 530.32498 1.93 224.8 [M-H]- LPE 22:3 RM0017237 LPE 22:4 528.30921 1.59 222.5 [M-H]- LPE 22:4 RM0134463 LPE 22:5 526.29379 1.28 221.3 [M-H]- InChI=1S/C27H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,26,29H,2,5,8,11,14,17-25,28H2,1H3,(H,31,32) LPE 22:5 RM0134461 LPE 22:6 524.27815 1.17 220.7 [M-H]- InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32) LPE 22:6 RM0134455 LPE O-16:1 436.28355 1.83 208.6 [M-H]- LPE O-16:1 RM0134468 LPE O-18:1 464.31479 2.09 215.8 [M-H]- LPE O-18:1 RM0133223 LPE O-18:2 462.29911 1.88 213.5 [M-H]- LPE O-18:2 RM0023267 LPG 16:0 483.27276 1.33 217.2 [M-H]- LPG 16:0 RM0134421 LPG 18:0 511.30388 1.83 224.3 [M-H]- LPG 18:0 RM0048681 LPG 18:1 509.28791 1.31 220.9 [M-H]- LPG 18:1 RM0007325 LPI 18:0 599.32027 1.75 239.9 [M-H]- LPI 18:0 RM0134412 LPI 20:4 619.28892 0.98 240.3 [M-H]- LPI 20:4 RM0134411 LPS 22:6 568.26785 0.95 229.8 [M-H]- InChI=1S/C28H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,25-26,30H,2,5,8,11,14,17,20-24,29H2,1H3,(H,32,33)(H,34,35) LPS 22:6 RM0134447 LysoPC(16:1(9Z)/0:0) 538.31507 1.89 229.1 [M+HCOOH-H]- InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 LPC 16:1(9Z)/0:0 RM0161551 HMDB0010383 24779461 LysoPC(22:4(7Z,10Z,13Z,16Z)/0:0) 616.3621 1.89 244.2 [M+HCOOH-H]- InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1 LPC 22:4(7Z,10Z,13Z,16Z)/0:0* - - - LysoPE(22:2(13Z,16Z)/0:0) 578.34615 1.81 235.1 [M+HCOOH-H]- InChI=1S/C27H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,26,29H,2-5,8,11-25,28H2,1H3,(H,31,32)/b7-6-,10-9-/t26-/m1/s1 LPE 22:2(13Z,16Z)/0:0* - - - Maltulose 341.10906 0.8 166.7 [M-H]- InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2 Maltulose RM0155968 HMDB0029919 44630390 Maraviroc 548.2968 1.99 233.7 [M+Cl]- InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1 Maraviroc RM0187669 3002977 Momorcharaside A 861.4895 2.49 295.1 [M+HCOOH-H]- InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3 - - - - Muricoreacin 627.44783 2.2 249.6 [M-H]- InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3 - - - - Nisoldipine 387.15642 0.82 198.4 [M-H]- InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 - - - - Norgestrel 311.20172 1.41 185.5 [M-H]- InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 - - - - O-Methylganoderic acid O 679.36155 0.82 284.8 [M+Cl]- InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+ - - - - PA 16:0_18:1 673.48161 3.51 260.3 [M-H]- InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42) PA 16:0_18:1 RM0026757 PAz-PC 664.41929 1.78 259.3 [M-H]- InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1 - - - - PC 14:0/14:0 722.49768 2.78 277.2 [M+HCOOH-H]- PC 14:0/14:0 RM0135041 HMDB0007866 5459377 PC 14:0_16:0 750.52873 3.13 282.7 [M+HCOOH-H]- PC 14:0_16:0 RM0098405 PC 14:0_16:1 748.51297 2.81 280.9 [M+HCOOH-H]- PC 14:0_16:1 RM0090012 PC 14:0_16:2 746.4974 2.61 279.3 [M+HCOOH-H]- PC 14:0_16:2 RM0181065 PC 14:0_18:2 774.529 2.87 285 [M+HCOOH-H]- PC 14:0_18:2 RM0000621 PC 14:0_28:7 904.60712 3.48 307.4 [M+HCOOH-H]- InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,28-29,31,33,48H,6-7,9,11-13,15,17-18,21,24,27,30,32,34-47H2,1-5H3 PC 14:0_28:7* - - - PC 15:0_16:0 764.5441 3.34 285.8 [M+HCOOH-H]- InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 PC 15:0_16:0 RM0134942 PC 15:0_18:1(d7)(is) 797.60409 3.36 290.1 [M+HCOOH-H]- InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,39H,6-19,22-38H2,1-5H3 - - - - PC 15:0_18:2 788.5442 3.04 287.9 [M+HCOOH-H]- InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3 PC 15:0_18:2 RM0011315 PC 15:0_20:4 812.54415 3 291.3 [M+HCOOH-H]- InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,41H,6-7,9,11-13,15,17-19,22,25-40H2,1-5H3 PC 15:0_20:4 RM0098329 PC 15:0_22:6 836.54421 2.89 294.8 [M+HCOOH-H]- InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3 PC 15:0_22:6 RM0000427 PC 15:1_24:4 866.5915 3.39 301.3 [M+HCOOH-H]- InChI=1S/C47H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,23-24,45H,6-7,9,11-13,18-19,22,25-44H2,1-5H3 PC 15:1_24:4 RM0000918 PC 15:1_24:5 864.57595 3.28 300.9 [M+HCOOH-H]- InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h8,10,14-17,20-21,23-24,26-27,45H,6-7,9,11-13,18-19,22,25,28-44H2,1-5H3 PC 15:1_24:5 RM0181145 PC 16:0/16:0 778.56086 3.54 288.5 [M+HCOOH-H]- PC 16:0/16:0 RM0135046 HMDB0000564 452110 PC 16:0_15:1 762.52856 3 284.2 [M+HCOOH-H]- InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,37H,6-14,16,18-36H2,1-5H3 PC 15:1_16:0 RM0041745 PC 16:0_16:1 776.54414 3.16 286.8 [M+HCOOH-H]- PC 16:0_16:1 RM0011316 PC 16:0_16:3 772.51294 2.81 284.2 [M+HCOOH-H]- InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,38H,6-8,10,12-14,16,18-20,22,24-37H2,1-5H3 PC 16:0_16:3 RM0181183 PC 16:0_17:0 792.57606 3.69 291.2 [M+HCOOH-H]- InChI=1S/C41H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3 PC 16:0_17:0 RM0000552 PC 16:0_17:1 790.55992 3.38 289.6 [M+HCOOH-H]- InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,39H,6-17,19,21-38H2,1-5H3 PC 16:0_17:1 RM0134943 PC 16:0_18:1 804.5775 3.57 293 [M+HCOOH-H]- PC 16:0_18:1 RM0090134 PC 16:0_18:2 802.5619 3.26 291.1 [M+HCOOH-H]- PC 16:0_18:2 RM0104110 PC 16:0_18:2;2O 834.54957 2.33 295.4 [M+HCOOH-H]- InChI=1S/C42H80NO10P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(44)49-37-40(38-51-54(47,48)50-36-35-43(3,4)5)52-42(45)34-30-26-23-20-17-18-21-24-28-32-39(53-46)31-27-9-7-2/h21,24,28,32,39-40H,6-20,22-23,25-27,29-31,33-38H2,1-5H3,(H-,46,47,48) - - - - PC 16:0_18:2;O 818.55436 2.35 293.7 [M+HCOOH-H]- InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-18-20-23-27-31-40-39(52-40)30-26-9-7-2/h23,27,38-40H,6-22,24-26,28-37H2,1-5H3 PC 16:0_18:2;O RM0003267 PC 16:0_19:1 818.59141 3.79 295.5 [M+HCOOH-H]- InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h21-22,41H,6-20,23-40H2,1-5H3 PC 16:0_19:1 RM0106675 PC 16:0_20:3 828.57505 3.5 295.5 [M+HCOOH-H]- PC 16:0_20:3 RM0014008 PC 16:0_20:4 826.56179 3.17 294.3 [M+HCOOH-H]- PC 16:0_20:4 RM0134944 PC 16:0_20:4;2O 858.54971 2.42 299 [M+HCOOH-H]- InChI=1S/C44H80NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-27-31-43(47)51-37-40(38-53-56(49,50)52-36-35-45(3,4)5)54-44(48)32-28-24-23-25-29-39(46)33-34-42-41(55-42)30-26-21-13-11-9-7-2/h21,23,25-26,33-34,39-42,46H,6-20,22,24,27-32,35-38H2,1-5H3 - - - - PC 16:0_20:4;3O 874.54429 2.16 300 [M+HCOOH-H]- InChI=1S/C44H80NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(47)51-35-38(36-53-57(49,50)52-33-32-45(3,4)5)54-44(48)29-25-21-20-23-27-39-40(42-34-41(39)55-56-42)31-30-37(46)26-22-9-7-2/h20,23,30-31,37-42,46H,6-19,21-22,24-29,32-36H2,1-5H3 - - - - PC 16:0_20:4;4O 890.53932 2.05 300.9 [M+HCOOH-H]- InChI=1S/C44H80NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(46)51-35-38(36-53-58(49,50)52-33-32-45(3,4)5)54-44(47)29-25-21-20-23-27-39-40(42-34-41(39)56-57-42)31-30-37(55-48)26-22-9-7-2/h20,23,30-31,37-42H,6-19,21-22,24-29,32-36H2,1-5H3,(H-,48,49,50) - - - - PC 16:0_20:4;O 842.55465 2.31 295.9 [M+HCOOH-H]- InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-22-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-23-20-21-25-29-33-42-41(54-42)32-28-24-13-11-9-7-2/h20,23-25,28-29,40-42H,6-19,21-22,26-27,30-39H2,1-5H3 PC 16:0_20:4;O RM0003269 PC 16:0_20:5;2O 856.53309 2.29 295 [M+HCOOH-H]- InChI=1S/C44H78NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-28-34-43(48)52-38-42(39-54-56(50,51)53-37-36-45(3,4)5)55-44(49)35-29-33-41(47)32-27-24-23-26-31-40(46)30-25-21-13-11-9-7-2/h9,11,21,23-27,31-32,40-42,46-47H,6-8,10,12-20,22,28-30,33-39H2,1-5H3 - - - - PC 16:0_22:4 854.5912 3.48 299.2 [M+HCOOH-H]- PC 16:0_22:4 RM0171095 PC 16:0_22:5 852.57568 3.22 298.4 [M+HCOOH-H]- PC 16:0_22:5 RM0099478 PC 16:0_22:6 850.56084 3.07 297.9 [M+HCOOH-H]- PC 16:0_22:6 RM0171056 PC 16:0_22:6;2O 882.5496 2.31 300.5 [M+HCOOH-H]- InChI=1S/C46H80NO10P/c1-6-7-8-9-10-11-12-13-14-18-21-24-31-36-45(50)54-40-44(41-56-58(52,53)55-39-38-47(3,4)5)57-46(51)37-32-25-22-19-16-15-17-20-23-29-34-43(49)35-30-27-26-28-33-42(2)48/h15-16,20,22-23,25,27-30,33-34,42-44,48-49H,6-14,17-19,21,24,26,31-32,35-41H2,1-5H3 - - - - PC 16:0_22:6;O 866.55427 2.27 299.3 [M+HCOOH-H]- InChI=1S/C46H80NO9P/c1-6-8-9-10-11-12-13-17-21-24-27-30-33-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-34-31-28-25-22-19-16-14-15-18-20-23-26-29-32-35-44-43(7-2)56-44/h14-15,19-20,22-23,28-29,31-32,42-44H,6-13,16-18,21,24-27,30,33-41H2,1-5H3 - - - - PC 16:1_18:2 800.54483 2.96 289.4 [M+HCOOH-H]- PC 16:1_18:2 RM0098371 PC 16:1_18:3 798.52871 2.7 287.4 [M+HCOOH-H]- PC 16:1_18:3 RM0099476 PC 16:1_19:2 814.55964 3.12 292.3 [M+HCOOH-H]- InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16-19,21-22,41H,6-15,20,23-40H2,1-5H3 PC 16:1_19:2 RM0181238 PC 16:1_20:4 824.54516 2.86 292.2 [M+HCOOH-H]- PC 16:1_20:4 RM0171100 PC 16:1_22:6 848.54553 2.77 295.8 [M+HCOOH-H]- PC 16:1_22:6 RM0001076 PC 16:2_22:6 846.52873 2.57 294 [M+HCOOH-H]- PC 16:2_22:6 RM0181257 PC 16:3_26:6 900.57566 2.9 303.7 [M+HCOOH-H]- InChI=1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,23-24,26-27,29-32,48H,6-7,12-13,18-19,22,25,28,33-47H2,1-5H3 PC 16:3_26:6 RM0181268 PC 17:0_24:1 902.68511 5.06 312.7 [M+HCOOH-H]- InChI=1S/C49H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h23-24,47H,6-22,25-46H2,1-5H3 PC 17:0_24:1 RM0171252 PC 17:1_18:1 816.57575 3.46 293.8 [M+HCOOH-H]- InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19-22,41H,6-18,23-40H2,1-5H3 PC 17:1_18:1 RM0000418 PC 17:1_20:4 838.55982 3.02 295.3 [M+HCOOH-H]- InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,24,26,43H,6-7,9,11-13,15,17-18,23,25,27-42H2,1-5H3 PC 17:1_20:4 RM0001068 PC 17:1_22:6 862.55976 2.94 298.9 [M+HCOOH-H]- InChI=1S/C47H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,24-25,28,30,34,36,45H,6-7,9,11-13,15,17-18,23,26-27,29,31-33,35,37-44H2,1-5H3 PC 17:1_22:6 RM0171250 PC 17:2_22:6 860.54448 2.69 297.4 [M+HCOOH-H]- InChI=1S/C47H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,28,30,34,36,45H,6-7,9,11-12,17-18,23,26-27,29,31-33,35,37-44H2,1-5H3 PC 17:2_22:6 RM0171258 PC 18:0/18:0 834.62232 4.41 299.8 [M+HCOOH-H]- PC 18:0/18:0 RM0135036 HMDB0008036 94190 PC 18:0_18:1 832.60794 4.01 298.6 [M+HCOOH-H]- PC 18:0_18:1 RM0171088 PC 18:0_18:2 830.59261 3.69 297 [M+HCOOH-H]- PC 18:0_18:2 RM0097845 PC 18:0_18:2;2O 862.58108 2.58 301.1 [M+HCOOH-H]- InChI=1S/C44H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-31-35-43(46)51-39-42(40-53-56(49,50)52-38-37-45(3,4)5)54-44(47)36-32-28-25-22-19-20-23-26-30-34-41(55-48)33-29-9-7-2/h23,26,30,34,41-42H,6-22,24-25,27-29,31-33,35-40H2,1-5H3,(H-,48,49,50) - - - - PC 18:0_20:3 856.60677 3.79 301 [M+HCOOH-H]- PC 18:0_20:3 RM0170562 PC 18:0_20:4 854.59159 3.6 300.1 [M+HCOOH-H]- PC 18:0_20:4 RM0134946 PC 18:0_20:6;O 866.55446 2.5 299.5 [M+HCOOH-H]- InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-35-44-43(56-44)34-31-29-27-25-23-19-17-15-13-11-9-7-2/h9,11,15,17,23,25,27,29,31,34,42-44H,6-8,10,12-14,16,18-22,24,26,28,30,32-33,35-41H2,1-5H3 - - - - PC 18:0_22:5 880.60681 3.78 304.7 [M+HCOOH-H]- PC 18:0_22:5 RM0042474 PC 18:0_22:6 878.59259 3.48 303.6 [M+HCOOH-H]- PC 18:0_22:6 RM0134875 PC 18:0_24:6 906.62271 3.73 308.4 [M+HCOOH-H]- InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,48H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-47H2,1-5H3 PC 18:0_24:6 RM0162381 PC 18:1_18:1 830.59123 4.26 295.4 [M+HCOOH-H]- InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3 PC 18:1/18:1 RM0090053 PC 18:1_18:2 828.57614 3.29 295.3 [M+HCOOH-H]- PC 18:1_18:2 RM0000423 PC 18:1_20:3;2O 886.5806 2.61 304.6 [M+HCOOH-H]- InChI=1S/C46H84NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-28-32-36-45(50)54-40-42(41-56-58(52,53)55-39-38-47(3,4)5)57-46(51)37-33-29-25-22-23-27-31-35-44(49)43(48)34-30-26-13-11-9-7-2/h17-18,22,25-27,30-31,42-44,48-49H,6-16,19-21,23-24,28-29,32-41H2,1-5H3 - - - - PC 18:1_20:4;2O 884.56457 2.38 302.7 [M+HCOOH-H]- InChI=1S/C46H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-29-33-45(49)53-39-42(40-55-58(51,52)54-38-37-47(3,4)5)56-46(50)34-30-26-25-27-31-41(48)35-36-44-43(57-44)32-28-23-13-11-9-7-2/h17-18,23,25,27-28,35-36,41-44,48H,6-16,19-22,24,26,29-34,37-40H2,1-5H3 - - - - PC 18:1_20:4;3O 900.55949 2.18 303.7 [M+HCOOH-H]- InChI=1S/C46H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-45(49)53-37-40(38-55-59(51,52)54-35-34-47(3,4)5)56-46(50)31-27-23-22-25-29-41-42(44-36-43(41)57-58-44)33-32-39(48)28-24-9-7-2/h15-16,22,25,32-33,39-44,48H,6-14,17-21,23-24,26-31,34-38H2,1-5H3 - - - - PC 18:1_20:5;3O 898.54404 2.02 302.1 [M+HCOOH-H]- InChI=1S/C46H80NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-45(49)53-37-40(38-55-59(51,52)54-35-34-47(3,4)5)56-46(50)31-27-23-22-25-29-41-42(44-36-43(41)57-58-44)33-32-39(48)28-24-9-7-2/h9,15-16,22,24-25,32-33,39-44,48H,6-8,10-14,17-21,23,26-31,34-38H2,1-5H3 - - - - PC 18:1_22:6 876.5757 3.11 301.8 [M+HCOOH-H]- PC 18:1_22:6 RM0036601 PC 18:1_22:6;O 892.5697 2.34 303.4 [M+HCOOH-H]- InChI=1S/C48H82NO9P/c1-6-7-8-9-10-11-12-13-17-21-24-27-30-33-36-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-37-34-31-28-25-22-19-16-14-15-18-20-23-26-29-32-35-38-45(2)50/h13-14,16-18,20,22,25-26,29,31,34-35,38,45-46,50H,6-12,15,19,21,23-24,27-28,30,32-33,36-37,39-44H2,1-5H3 - - - - PC 18:1_24:0 916.70111 5.25 315.4 [M+HCOOH-H]- PC 18:1_24:0 RM0001097 PC 18:2/18:2 826.56093 2.99 293.2 [M+HCOOH-H]- PC 18:2/18:2 RM0134908 PC 18:2_16:3 796.51578 2.6 286.2 [M+HCOOH-H]- InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,25,40H,6-8,10,12-13,18-19,23-24,26-39H2,1-5H3 PC 16:3_18:2 RM0181264 PC 18:2_20:4 850.56084 2.92 296.2 [M+HCOOH-H]- PC 18:2_20:4 RM0171068 PC 18:2_22:5 876.57538 2.93 300.2 [M+HCOOH-H]- PC 18:2_22:5 RM0010819 PC 18:2_22:6 874.56135 2.82 299.5 [M+HCOOH-H]- PC 18:2_22:6 RM0025532 PC 18:2_24:6 902.59069 3.02 304.7 [M+HCOOH-H]- InChI=1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-25,27-29,33,35,48H,6-7,9,11-13,18-19,23,26,30-32,34,36-47H2,1-5H3 PC 18:2_24:6 RM0170009 PC 18:3_20:4 848.54538 2.69 294.7 [M+HCOOH-H]- PC 18:3_20:4 RM0171097 PC 18:3_22:6 872.5449 2.62 298.3 [M+HCOOH-H]- InChI=1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29,31,35,37,46H,6-7,12-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3 PC 18:3_22:6 RM0000428 PC 18:5_24:5 898.5598 2.75 302.5 [M+HCOOH-H]- InChI=1S/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-29,32,34,38,40,48H,6-7,12-13,18-19,23,26,30-31,33,35-37,39,41-47H2,1-5H3 PC 18:5_24:5 RM0181449 PC 18:5_26:6 924.57539 2.77 306.1 [M+HCOOH-H]- InChI=1S/C52H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,30-31,33-34,36,40,42,50H,6-7,12-13,18-19,23,26,29,32,35,37-39,41,43-49H2,1-5H3 PC 18:5_26:6 RM0181450 PC 19:0_18:2 844.60707 3.89 299.6 [M+HCOOH-H]- InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3 PC 18:2_19:0 RM0000021 PC 19:0_20:4 868.60678 3.82 302.7 [M+HCOOH-H]- InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,45H,6-7,9,11-13,15,17-19,21,23-25,27,29-44H2,1-5H3 PC 19:0_20:4 RM0011026 PC 19:0_22:4 896.63805 4.12 308.4 [M+HCOOH-H]- InChI=1S/C49H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,47H,6-7,9,11-13,15,17-19,21,23-24,27-46H2,1-5H3 PC 19:0_22:4 RM0036292 PC 19:0_22:6 892.60668 3.69 306.2 [M+HCOOH-H]- InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3 PC 19:0_22:6 RM0011310 PC 20:0_20:0 890.68514 5.22 311.7 [M+HCOOH-H]- InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3 PC 20:0/20:0 RM0102688 HMDB0008274 22880141 PC 20:1_18:2 856.60711 3.69 301.2 [M+HCOOH-H]- InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,44H,6-14,16,18-19,23,25-43H2,1-5H3 PC 18:2_20:1 RM0000052 PC 20:1_20:1 886.65485 4.52 308.6 [M+HCOOH-H]- InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46H,6-19,24-45H2,1-5H3 PC 20:1/20:1 RM0000097 PC 21:2_21:2 910.65334 4.3 311.1 [M+HCOOH-H]- InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,22-25,48H,6-15,20-21,26-47H2,1-5H3 PC 21:2/21:2 RM0181637 PC 22:1_22:1 942.71617 5.21 319.5 [M+HCOOH-H]- InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3 PC 22:1/22:1 RM0001072 PC 22:5_22:5 926.59104 3 307.4 [M+HCOOH-H]- InChI=1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,50H,6-7,12-13,18-19,24-25,30-31,36-49H2,1-5H3 PC 22:5/22:5 RM0089957 PC 22:6_22:6 922.55977 2.66 305.2 [M+HCOOH-H]- InChI=1S/C52H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,50H,6-7,12-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3 PC 22:6/22:6 RM0171092 PC 25:0_18:1 930.7162 5.43 318.1 [M+HCOOH-H]- InChI=1S/C51H100NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-29-21-19-17-15-13-11-9-7-2/h21,29,49H,6-20,22-28,30-48H2,1-5H3 PC 18:1_25:0 RM0009078 PC 34:1 804.57545 3.8 292.7 [M+HCOOH-H]- PC 34:1 RM0010728 PC 34:4 798.52888 2.82 288.4 [M+HCOOH-H]- PC 34:4 RM0090131 PC 36:2 830.58973 4.85 296.6 [M+HCOOH-H]- PC 36:2 RM0134818 PC 36:6 822.5297 2.73 292 [M+HCOOH-H]- PC 36:6 RM0171049 PC 38:1 860.63804 4.42 303.8 [M+HCOOH-H]- PC 38:1 RM0134845 PC 38:2 858.62246 4.07 302.7 [M+HCOOH-H]- PC 38:2 RM0134844 PC 38:3 856.60677 3.93 301.2 [M+HCOOH-H]- PC 38:3 RM0134820 PC 38:5 852.57619 3.34 299.1 [M+HCOOH-H]- PC 38:5 RM0134823 PC 40:1 888.6691 4.85 310.3 [M+HCOOH-H]- PC 40:1 RM0171086 PC 40:3 884.63805 4.23 306.9 [M+HCOOH-H]- PC 40:3 RM0134848 PC 40:4 882.62219 3.9 305.3 [M+HCOOH-H]- PC 40:4 RM0134847 PC 40:5 880.60678 3.6 304.2 [M+HCOOH-H]- PC 40:5 RM0134822 PC 40:6 878.59088 3.23 302.2 [M+HCOOH-H]- PC 40:6 RM0134817 PC 40:8 874.55882 2.71 299.4 [M+HCOOH-H]- PC 40:8 RM0171090 PC 42:2 914.68482 4.84 314.3 [M+HCOOH-H]- PC 42:2 RM0171087 PC O-14:1_22:6 806.53285 2.43 283.6 [M+HCOOH-H]- InChI=1S/C44H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-19-17-15-13-11-9-7-2/h8,10,13-16,20-21,23-24,26-27,31,33,43H,6-7,9,11-12,17-19,22,25,28-30,32,34-42H2,1-5H3 PC O-14:1/22:6 RM0051707 PC O-16:0_22:6 836.58018 3.31 297 [M+HCOOH-H]- InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3 PC O-16:0/22:6 RM0134917 PC O-16:1_22:5 836.58054 3.38 297.3 [M+HCOOH-H]- InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,24-25,27,29,45H,6-7,9,11-13,15,18,21,23,26,28,30-44H2,1-5H3 PC O-16:1/22:5 RM0051747 PC O-16:2_22:6 832.54931 3.42 289.4 [M+HCOOH-H]- InChI=1S/C46H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10-11,13-14,16-17,19-20,22,24-25,27,29,33,35,45H,6-7,9,12,15,18,21,23,26,28,30-32,34,36-44H2,1-5H3 PC O-16:2/22:6 RM0087411 PC O-16:3_22:6 830.53347 3.04 288 [M+HCOOH-H]- InChI=1S/C46H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-29,33,35,45H,6-7,12-13,18-19,23,26,30-32,34,36-44H2,1-5H3 PC O-16:3/22:6 RM0039268 PC O-18:2_16:0 788.58062 3.8 292.2 [M+HCOOH-H]- InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14,16,20-21,41H,6-13,15,17-19,22-40H2,1-5H3 PC O-18:2/16:0 RM0051880 PC O-32:0 764.58051 3.84 288.1 [M+HCOOH-H]- PC O-32:0 RM0090011 PC O-32:1 762.56493 3.79 288.5 [M+HCOOH-H]- PC O-32:1 RM0052166 PC O-34:0 792.61174 4.27 293.7 [M+HCOOH-H]- PC O-34:0 RM0134858 PC O-34:1 790.59628 3.86 291.8 [M+HCOOH-H]- PC O-34:1 RM0017335 PC O-34:3 786.56497 3.46 290.2 [M+HCOOH-H]- PC O-34:3 RM0134827 PC O-34:7 778.50193 2.22 276.9 [M+HCOOH-H]- PC O-34:7 RM0052160 PC O-38:5 838.59632 3.69 299.1 [M+HCOOH-H]- PC O-38:5 RM0134819 PC O-38:7 834.56502 3.25 297 [M+HCOOH-H]- PC O-38:7 RM0052210 PC O-40:8 860.58036 3.29 300.7 [M+HCOOH-H]- PC O-40:8 RM0052255 PC(14:0/18:3(6Z,9Z,12Z)) 772.51291 2.65 283.5 [M+HCOOH-H]- InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,23,25,38H,6-13,15,17-18,21-22,24,26-37H2,1-5H3/b16-14-,20-19-,25-23-/t38-/m1/s1 PC 14:0/18:3(6Z,9Z,12Z) RM0173836 PC(15:0/20:3(5Z,8Z,11Z)) 768.55438 3.93 277.9 [M-H]- InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h20-21,23-24,28,30,41H,6-19,22,25-27,29,31-40H2,1-5H3/b21-20-,24-23-,30-28-/t41-/m1/s1 PC 15:0/20:3(5Z,8Z,11Z) RM0173762 PC(15:0/22:1(13Z)) 846.62275 4.22 301.1 [M+HCOOH-H]- InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h20-21,43H,6-19,22-42H2,1-5H3/b21-20-/t43-/m1/s1 PC 15:0/22:1(13Z) RM0162154 PC(16:1(9Z)/20:2(11Z,14Z)) 782.57019 4.14 281.8 [M-H]- PC 16:1(9Z)/20:2(11Z,14Z) RM0172891 PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 848.54404 3.33 293.2 [M+HCOOH-H]- InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,18,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1 PC 16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z) RM0172900 PC(16:1(9Z)/P-18:0) 788.57985 3.51 290.1 [M+HCOOH-H]- InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,34,37,41H,6-16,18,20-33,35-36,38-40H2,1-5H3/b19-17-,37-34- - - - - PC(18:3(6Z,9Z,12Z)/22:1(13Z)) 836.61678 4.8 292.7 [M-H]- PC 18:3(6Z,9Z,12Z)/22:1(13Z) RM0172617 PC(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) 796.51211 2.5 282.8 [M+HCOOH-H]- InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,24,26,40H,6-7,9,11-13,15,18,22-23,25,27-39H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,26-24-/t40-/m1/s1 PC 18:4(6Z,9Z,12Z,15Z)/16:1(9Z)* - - - PC(18:4(6Z,9Z,12Z,15Z)/22:1(13Z)) 834.60158 4.36 290.5 [M-H]- InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,30,32,46H,6-8,10,12-14,16,18-19,23-25,27-29,31,33-45H2,1-5H3/b11-9-,17-15-,22-20-,26-21-,32-30-/t46-/m1/s1 PC 18:4(6Z,9Z,12Z,15Z)/22:1(13Z) RM0172573 PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 870.52802 2.34 293 [M+HCOOH-H]- InChI=1S/C48H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,46H,6-7,12-13,18-19,24-25,30-31,36-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1 PC 20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z) RM0173055 PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 896.54418 2.79 296.2 [M+HCOOH-H]- InChI=1S/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-7,12-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-/t48-/m1/s1 PC 20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z) RM0172487 PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-16:0) 762.54398 3.77 278.3 [M-H]- InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,39-36- - - - - PC(22:0/20:5(5Z,8Z,11Z,14Z,17Z)) 908.63864 4.03 309.6 [M+HCOOH-H]- InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,29,31,35,37,48H,6-8,10,12-14,16,18-20,22,24-28,30,32-34,36,38-47H2,1-5H3/b11-9-,17-15-,23-21-,31-29-,37-35-/t48-/m1/s1 PC 22:0/20:5(5Z,8Z,11Z,14Z,17Z)* - - - PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-16:0) 790.57477 4.34 284.8 [M-H]- InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,41-38- - - - - PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) 820.51305 2.86 284.4 [M+HCOOH-H]- InChI=1S/C44H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,30,32,42H,6-7,9,11-12,17-18,21,24,26,28-29,31,33-41H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-,32-30-/t42-/m1/s1 PC 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)* - - - PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0) 772.52913 3.43 279.1 [M-H-H2O]- InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,31,33,43H,6-7,9,11-13,15,17-19,22,25,27,29-30,32,34-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,33-31-/t43-/m1/s1 PC 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0* - - - PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 848.54405 3.21 290.6 [M+HCOOH-H]- InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1 PC 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z) RM0172405 PC(O-16:1(9Z)/18:2(9Z,12Z)) 740.55935 4.27 275.5 [M-H]- PC O-16:1(9Z)/18:2(9Z,12Z)* - - - PC(P-16:0/16:1(9Z)) 714.5443 4.19 270.9 [M-H]- InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,32,35,39H,6-16,18,20-31,33-34,36-38H2,1-5H3/b19-17-,35-32-/t39-/m1/s1 PC P-16:0/16:1(9Z) RM0133752 HMDB0011207 52923882 PC(P-18:1(11Z)/P-16:0) 726.58075 4.58 273.3 [M-H]- InChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-37-46-40-42(41-49-50(44,45)48-39-36-43(3,4)5)47-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,34-35,37-38,42H,6-15,17,19-33,36,39-41H2,1-5H3/b18-16-,37-34-,38-35-/t42-/m1/s1 - - - - PE 14:0_18:2 686.47656 2.98 259.7 [M-H]- PE 14:0_18:2 RM0044115 PE 14:1_22:6 732.46097 2.58 266.5 [M-H]- PE 14:1_22:6 RM0001434 PE 15:0_18:1(d7)(is) 709.55148 3.5 265.2 [M-H]- InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36H,3-16,19-35,39H2,1-2H3,(H,42,43) - - - - PE 16:0/16:0 690.5079 3.7 263.4 [M-H]- PE 16:0/16:0 RM0095704 HMDB0008923 445468 PE 16:0_16:1 688.49192 3.31 261.5 [M-H]- PE 16:0_16:1 RM0011556 PE 16:0_18:0 718.53889 4.13 270.1 [M-H]- PE 16:0_18:0 RM0011528 PE 16:0_18:2 714.50757 3.39 266.3 [M-H]- PE 16:0_18:2 RM0011470 PE 16:0_18:2;2O 746.4975 2.39 273.8 [M-H]- InChI=1S/C39H74NO10P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-38(41)46-34-37(35-48-51(44,45)47-33-32-40)49-39(42)31-27-23-20-17-14-15-18-21-25-29-36(50-43)28-24-6-4-2/h18,21,25,29,36-37,43H,3-17,19-20,22-24,26-28,30-35,40H2,1-2H3,(H,44,45) - - - - PE 16:0_20:4 738.50858 3.31 270.5 [M-H]- PE 16:0_20:4 RM0134803 PE 16:0_20:4;2O 770.4972 2.41 277.6 [M-H]- InChI=1S/C41H74NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-19-24-28-40(44)48-34-37(35-50-53(46,47)49-33-32-42)51-41(45)29-25-21-20-22-26-36(43)30-31-39-38(52-39)27-23-18-10-8-6-4-2/h18,20,22-23,30-31,36-39,43H,3-17,19,21,24-29,32-35,42H2,1-2H3,(H,46,47) - - - - PE 16:0_20:5;3O 784.47672 2.21 277 [M-H]- InChI=1S/C41H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-40(44)48-32-35(33-50-54(46,47)49-30-29-42)51-41(45)26-22-18-17-20-24-36-37(39-31-38(36)52-53-39)28-27-34(43)23-19-6-4-2/h6,17,19-20,27-28,34-39,43H,3-5,7-16,18,21-26,29-33,42H2,1-2H3,(H,46,47) - - - - PE 16:0_22:5 764.52396 3.47 275.9 [M-H]- PE 16:0_22:5 RM0044207 PE 16:0_22:6 762.50861 3.21 274.8 [M-H]- PE 16:0_22:6 RM0104542 PE 16:0_22:6;2O 794.49726 2.36 280.1 [M-H]- InChI=1S/C43H74NO10P/c1-3-4-5-6-7-8-9-10-11-15-18-21-28-33-42(47)51-37-41(38-53-55(49,50)52-36-35-44)54-43(48)34-29-22-19-16-13-12-14-17-20-26-31-40(46)32-27-24-23-25-30-39(2)45/h12-13,17,19-20,22,24-27,30-31,39-41,45-46H,3-11,14-16,18,21,23,28-29,32-38,44H2,1-2H3,(H,49,50) - - - - PE 16:1_18:2 712.49206 3.02 264.2 [M-H]- PE 16:1_18:2 RM0087626 PE 16:1_20:4 736.49193 2.96 268.3 [M-H]- PE 16:1_20:4 RM0043842 PE 16:1_22:6 760.49222 2.86 272.5 [M-H]- PE 16:1_22:6 RM0001901 PE 16:2_22:6 758.47624 2.65 270.8 [M-H]- PE 16:2_22:6* - - - PE 17:0_22:6 776.52342 3.4 278.6 [M-H]- InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49) PE 17:0_22:6 RM0007057 PE 18:0_18:1 744.55505 4.15 274.9 [M-H]- PE 18:0_18:1 RM0134779 PE 18:0_18:2 742.54024 3.82 273.2 [M-H]- PE 18:0_18:2 RM0001471 PE 18:0_20:1 772.58559 4.55 281.4 [M-H]- PE 18:0_20:1 RM0011551 PE 18:0_20:3 768.55412 4.06 278.6 [M-H]- PE 18:0_20:3 RM0001660 PE 18:0_20:4 766.54007 3.75 277.3 [M-H]- PE 18:0_20:4 RM0134782 PE 18:0_22:4 794.57128 4.04 283.4 [M-H]- PE 18:0_22:4 RM0001961 PE 18:0_22:5 792.55593 3.91 282.9 [M-H]- PE 18:0_22:5 RM0134805 PE 18:0_22:6 790.53943 3.64 281.7 [M-H]- PE 18:0_22:6 RM0001469 PE 18:0_22:6;2O 822.52881 2.64 290 [M-H]- InChI=1S/C45H78NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-35-44(49)53-39-43(40-55-57(51,52)54-38-37-46)56-45(50)36-31-24-21-18-15-14-16-19-22-28-33-42(48)34-29-26-25-27-32-41(2)47/h14-15,19,21-22,24,26-29,32-33,41-43,47-48H,3-13,16-18,20,23,25,30-31,34-40,46H2,1-2H3,(H,51,52) - - - - PE 18:1_18:2 740.52321 3.43 270.5 [M-H]- PE 18:1_18:2 RM0011593 PE 18:1_18:2;2O 772.51227 2.41 277.9 [M-H]- InChI=1S/C41H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(43)48-36-39(37-50-53(46,47)49-35-34-42)51-41(44)33-29-25-22-19-16-17-20-23-27-31-38(52-45)30-26-6-4-2/h12-13,20,23,27,31,38-39,45H,3-11,14-19,21-22,24-26,28-30,32-37,42H2,1-2H3,(H,46,47) - - - - PE 18:1_20:3;2O 798.52944 3.04 281.2 [M-H]- InChI=1S/C43H78NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-42(47)51-37-39(38-53-55(49,50)52-36-35-44)54-43(48)34-30-26-22-19-20-24-28-32-41(46)40(45)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,39-41,45-46H,3-13,16-18,20-21,25-26,29-38,44H2,1-2H3,(H,49,50) - - - - PE 18:1_20:4;2O 796.5124 2.44 281.7 [M-H]- InChI=1S/C43H76NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-42(46)50-36-39(37-52-55(48,49)51-35-34-44)53-43(47)31-27-23-22-24-28-38(45)32-33-41-40(54-41)29-25-20-10-8-6-4-2/h14-15,20,22,24-25,32-33,38-41,45H,3-13,16-19,21,23,26-31,34-37,44H2,1-2H3,(H,48,49) - - - - PE 18:1_22:5 790.53921 3.51 280.5 [M-H]- PE 18:1_22:5 RM0103971 PE 18:1_22:6;2O 820.51273 2.4 284.9 [M-H]- InChI=1S/C45H76NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-35-44(49)53-39-43(40-55-57(51,52)54-38-37-46)56-45(50)36-31-24-21-18-15-14-16-19-22-28-33-42(48)34-29-26-25-27-32-41(2)47/h10-11,14-15,19,21-22,24,26-29,32-33,41-43,47-48H,3-9,12-13,16-18,20,23,25,30-31,34-40,46H2,1-2H3,(H,51,52) - - - - PE 18:1_24:0 828.64835 5.37 294.2 [M-H]- PE 18:1_24:0 RM0001329 PE 18:1_36:2 992.8047 5.82 332.5 [M-H]- InChI=1S/C59H112NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-59(62)68-57(56-67-69(63,64)66-54-53-60)55-65-58(61)51-49-47-45-43-41-39-37-18-16-14-12-10-8-6-4-2/h15,17-18,20-21,37,57H,3-14,16,19,22-36,38-56,60H2,1-2H3,(H,63,64) PE 18:1_36:2* - - - PE 18:2/18:2 738.5076 3.11 268.9 [M-H]- PE 18:2/18:2 RM0008639 PE 18:2_20:4 762.50778 3.02 273.1 [M-H]- PE 18:2_20:4 RM0001467 PE 18:2_22:5 788.5226 3.03 277.5 [M-H]- PE 18:2_22:5 RM0001981 PE 18:2_22:6 786.50937 2.93 276.9 [M-H]- PE 18:2_22:6 RM0001146 PE 19:0_22:6 804.5546 3.83 285 [M-H]- InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51) PE 19:0_22:6 RM0098943 PE 20:0_22:5 820.58571 4.33 289.1 [M-H]- PE 20:0_22:5 RM0044324 PE 20:0_22:6 818.57021 4.04 287.9 [M-H]- PE 20:0_22:6 RM0001589 PE 20:1_22:6 816.55435 3.64 286.4 [M-H]- PE 20:1_22:6 RM0011719 PE 20:4_22:0 822.60089 4.59 289.4 [M-H]- PE 20:4_22:0 RM0001230 PE 22:1_22:6 844.58572 4.02 291.8 [M-H]- PE 22:1_22:6 RM0001513 PE 22:5_22:6 836.523 2.98 285.5 [M-H]- InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54) PE 22:5_22:6 RM0001626 PE 34:1_22:6 1012.77346 5.33 334.3 [M-H]- InChI=1S/C61H108NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-45-47-49-51-53-60(63)67-57-59(58-69-71(65,66)68-56-55-62)70-61(64)54-52-50-48-46-44-42-40-38-35-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,35,38,42,44,48,50,59H,3-5,7,9-11,13,15-17,19,22,24-34,36-37,39-41,43,45-47,49,51-58,62H2,1-2H3,(H,65,66) PE 22:6_34:1 RM0182983 PE 36:1_22:6 1040.80454 5.66 339.5 [M-H]- InChI=1S/C63H112NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-62(65)69-59-61(60-71-73(67,68)70-58-57-64)72-63(66)56-54-52-50-48-46-44-42-40-37-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,37,40,44,46,50,52,61H,3-5,7,9-11,13,15-17,19,22,24-36,38-39,41-43,45,47-49,51,53-60,64H2,1-2H3,(H,67,68) PE 22:6_36:1* - - - PE O-16:1_16:1 672.49723 3.54 261.1 [M-H]- InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,36H,3-12,17-35,38H2,1-2H3,(H,40,41) PE O-16:1/16:1 RM0098259 PE O-16:1_22:3 752.55964 4.17 277.6 [M-H]- InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,42H,3-10,12,15,18,20,23-41,44H2,1-2H3,(H,46,47) PE O-16:1/22:3 RM0054525 PE O-16:1_22:5 748.52898 3.54 274.5 [M-H]- InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,24,26,42H,3-4,6,8-10,12,15,18,20,23,25,27-41,44H2,1-2H3,(H,46,47) PE O-16:1/22:5 RM0054526 PE O-17:1_16:0 688.52796 4.16 266.8 [M-H]- InChI=1S/C38H76NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,37H,3-14,16,18-36,39H2,1-2H3,(H,41,42) PE O-17:1/16:0 RM0054609 PE O-17:1_22:4 764.5596 4.06 278.7 [M-H]- InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,43H,3-4,6,8-10,12,14-15,20,23-42,45H2,1-2H3,(H,47,48) PE O-17:1/22:4 RM0054618 PE O-17:1_22:6 760.52815 3.55 277.1 [M-H]- InChI=1S/C44H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,43H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-42,45H2,1-2H3,(H,47,48) PE O-17:1/22:6 RM0054625 PE O-18:1_20:4 750.54409 3.97 276.4 [M-H]- InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,42H,3-4,6,8-10,12,14-16,21,23,25-41,44H2,1-2H3,(H,46,47) PE O-18:1/20:4 RM0008857 PE O-18:1_22:1 784.62167 5.2 286.8 [M-H]- InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-43,46H2,1-2H3,(H,48,49) PE O-18:1/22:1 RM0054658 PE O-18:1_22:5 776.56044 4.13 281.4 [M-H]- InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-43,46H2,1-2H3,(H,48,49) PE O-18:1/22:5 RM0054662 PE O-18:1_22:6 774.54371 4.28 280.1 [M-H]- InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49) PE O-18:1/22:6 RM0054678 PE O-18:2_22:1 782.60612 4.84 285.2 [M-H]- InChI=1S/C45H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,44H,3-11,13,15-16,21-43,46H2,1-2H3,(H,48,49) PE O-18:2/22:1 RM0054703 PE O-18:2_22:5 774.54365 3.57 279 [M-H]- InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,26,28,44H,3-4,6,8-10,15-16,21,24-25,27,29-43,46H2,1-2H3,(H,48,49) PE O-18:2/22:5 RM0054713 PE O-18:3_22:6 770.51254 3.11 276.4 [M-H]- InChI=1S/C45H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,26,28,32,34,44H,3-4,9-10,15-16,21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49) PE O-18:3/22:6 RM0056049 PE O-19:1_22:6 788.55945 4.05 283.5 [M-H]- InChI=1S/C46H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47)43-51-41-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,45H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-44,47H2,1-2H3,(H,49,50) PE O-19:1/22:6 RM0182192 PE O-20:1_16:0 730.5752 4.8 275.8 [M-H]- InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,40H,3-16,19-39,42H2,1-2H3,(H,44,45) PE O-20:1/16:0 RM0054744 PE O-20:1_18:1 756.59086 4.81 280.4 [M-H]- InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17-19,22,42H,3-16,20-21,23-41,44H2,1-2H3,(H,46,47) PE O-20:1/18:1 RM0054756 PE O-20:1_20:4 778.57528 4.4 282.5 [M-H]- InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,44H,3-5,7,9-11,13,15-16,21-23,25,27-43,46H2,1-2H3,(H,48,49) PE O-20:1/20:4 RM0054764 PE O-22:2_22:6 828.58884 4.23 290.4 [M-H]- InChI=1S/C49H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-54-46-48(47-56-58(52,53)55-45-43-50)57-49(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,48H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-47,50H2,1-2H3,(H,52,53) PE O-22:2/22:6 RM0054963 PE O-32:1 674.51297 3.95 263.8 [M-H]- PE O-32:1 RM0134709 PE O-34:1 702.5443 4.38 269.6 [M-H]- PE O-34:1 RM0055034 PE O-34:2 700.52861 3.97 268 [M-H]- PE O-34:2 RM0055038 PE O-34:3 698.51249 3.66 265.8 [M-H]- PE O-34:3 RM0135941 PE O-36:2 728.56089 4.4 274 [M-H]- PE O-36:2 RM0055040 PE O-36:3 726.54431 4 272.2 [M-H]- PE O-36:3 RM0055041 PE O-36:5 722.51267 3.53 270.1 [M-H]- PE O-36:5 RM0055036 PE O-38:3 754.57532 4.48 278.8 [M-H]- PE O-38:3 RM0008900 PE O-38:6 748.52865 3.7 274.9 [M-H]- PE O-38:6 RM0008899 PE O-38:7 746.51469 3.4 274.3 [M-H]- PE O-38:7 RM0055077 PE O-40:5 778.5763 4.27 282.4 [M-H]- PE O-40:5 RM0098699 PE O-40:7 774.54383 3.72 280.3 [M-H]- PE O-40:7 RM0098698 PE O-42:5 806.60595 4.6 288.3 [M-H]- PE O-42:5 RM0024582 PE O-42:6 804.59053 4.39 287.3 [M-H]- PE O-42:6 RM0098797 PE O-42:7 802.57489 4.09 286.7 [M-H]- PE O-42:7 RM0098765 PE(15:0/22:0) 806.59126 3.99 294.1 [M+HCOOH-H]- InChI=1S/C42H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h40H,3-39,43H2,1-2H3,(H,46,47)/t40-/m1/s1 PE 15:0/22:0 RM0133773 HMDB0008907 52924172 PE(15:0/22:1(13Z)) 758.57007 4.36 278.3 [M-H]- InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,40H,3-16,19-39,43H2,1-2H3,(H,46,47)/b18-17-/t40-/m1/s1 PE 15:0/22:1(13Z) RM0173744 PE(16:0/20:0) 792.57571 3.78 291.4 [M+HCOOH-H]- InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 PE 16:0/20:0 RM0135077 HMDB0008932 9546969 PE(16:1e/14-HDoHE) 762.5073 2.51 279.2 [M-H]- InChI=1S/C43H74NO8P/c1-3-5-7-9-11-12-13-14-15-18-21-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-20-17-16-19-22-26-30-34-41(45)33-29-25-10-8-6-4-2/h6,8,16-17,22-23,25-27,29-30,32,34,37,41-42,45H,3-5,7,9-15,18-21,24,28,31,33,35-36,38-40,44H2,1-2H3,(H,47,48) - - - - PE(18:0/10-HDoHE) 806.53302 2.63 283.7 [M-H]- InChI=1S/C45H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-24-27-31-35-42(47)34-30-26-22-20-14-12-10-8-6-4-2/h6,8,12,14,22,25-27,29-31,34,42-43,47H,3-5,7,9-11,13,15-21,23-24,28,32-33,35-41,46H2,1-2H3,(H,50,51) - - - - PE(18:0/22:2(13Z,16Z)) 844.60678 4.48 296.9 [M+HCOOH-H]- InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,43H,3-10,12,14-16,18,20-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-/t43-/m1/s1 PE 18:0/22:2(13Z,16Z) RM0173640 PE(18:1(9Z)/20:3(5Z,8Z,11Z)) 812.54198 4.16 292.2 [M+HCOOH-H]- PE 18:1(9Z)/20:3(5Z,8Z,11Z)* - - - PE(18:3(9Z,12Z,15Z)/22:0) 842.59081 4.05 294.9 [M+HCOOH-H]- InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43H,3-5,7,9-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,23-18-/t43-/m1/s1 PE 18:3(9Z,12Z,15Z)/22:0* - - - PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 862.55868 3.43 294.6 [M+HCOOH-H]- InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t45-/m1/s1 PE 20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z) RM0172163 PE(20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z)) 862.55728 4.05 299.6 [M+HCOOH-H]- PE 20:3(5Z,8Z,11Z)/22:4(7Z,10Z,13Z,16Z) RM0172554 PE(20:3(5Z,8Z,11Z)/P-18:0) 752.5596 4.29 277.9 [M-H]- InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,24-22-,30-28-,38-35-/t42-/m1/s1 - - - - PE(20:3(8Z,11Z,14Z)/P-18:1(9Z)) 750.54398 3.85 275.9 [M-H]- InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,35,38,42H,3-10,12,14-16,21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,20-18-,24-22-,38-35-/t42-/m1/s1 - - - - PE(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) 764.52148 2.61 279.7 [M-H]- PE 20:4(8Z,11Z,14Z,17Z)/18:1(9Z)* - - - PE(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) 786.50826 2.41 282.5 [M-H]- InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,43H,3-4,9-10,15-16,21-22,27-42,46H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t43-/m1/s1 PE 20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)* - - - PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)) 806.49565 2.63 283.4 [M+HCOOH-H]- InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,27,29,41H,3-4,6,8-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1 PE 20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,12Z)* - - - PE(22:0/22:5(4Z,7Z,10Z,13Z,16Z)) 894.62019 4.87 302.7 [M+HCOOH-H]- InChI=1S/C49H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,36,38,47H,3-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b14-12-,20-18-,26-24-,32-30-,38-36-/t47-/m1/s1 PE 22:0/22:5(4Z,7Z,10Z,13Z,16Z)* - - - PE(22:2(13Z,16Z)/20:1(11Z)) 870.62235 4.45 300.6 [M+HCOOH-H]- PE 22:2(13Z,16Z)/20:1(11Z)* - - - PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 884.5415 2.96 297.8 [M+HCOOH-H]- InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,36,38,47H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t47-/m1/s1 PE 22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z) RM0172678 PE(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:0) 776.55975 3.97 280.8 [M-H]- InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1 - - - - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 760.49197 2.97 273.7 [M-H]- InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,41H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t41-/m1/s1 PE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)* - - - PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)) 782.47631 2.54 274.1 [M-H]- InChI=1S/C45H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,43H,3-4,9-10,15-16,20,24,26,29,32,34-42,46H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t43-/m1/s1 PE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z) RM0172395 PE(DiMe(9,3)/DiMe(11,3)) 794.49652 2.21 280.1 [M-H]- InChI=1S/C43H74NO10P/c1-7-23-38-33(3)35(5)40(53-38)25-19-15-11-9-10-12-18-22-28-43(46)52-37(32-51-55(47,48)50-30-29-44)31-49-42(45)27-21-17-14-13-16-20-26-41-36(6)34(4)39(54-41)24-8-2/h37H,7-32,44H2,1-6H3,(H,47,48)/t37-/m1/s1 - - - - PE(DiMe(9,3)/DiMe(13,5)) 850.55957 3.45 292.5 [M-H]- InChI=1S/C47H82NO10P/c1-7-9-22-28-43-39(5)40(6)45(58-43)30-23-18-14-12-10-11-13-15-21-26-32-47(50)56-41(36-55-59(51,52)54-34-33-48)35-53-46(49)31-25-20-17-16-19-24-29-44-38(4)37(3)42(57-44)27-8-2/h41H,7-36,48H2,1-6H3,(H,51,52)/t41-/m1/s1 - - - - PE(MonoMe(11,3)/DiMe(11,5)) 882.54889 2.22 300.9 [M+HCOOH-H]- InChI=1S/C46H80NO10P/c1-6-8-21-28-43-38(4)39(5)44(57-43)29-23-18-14-10-12-16-20-25-31-46(49)56-41(36-54-58(50,51)53-33-32-47)35-52-45(48)30-24-19-15-11-9-13-17-22-27-42-37(3)34-40(55-42)26-7-2/h34,41H,6-33,35-36,47H2,1-5H3,(H,50,51)/t41-/m1/s1 - - - - PE(MonoMe(11,5)/DiMe(11,5)) 910.5804 2.54 305.9 [M+HCOOH-H]- InChI=1S/C48H84NO10P/c1-6-8-22-28-42-36-39(3)44(57-42)29-24-18-14-10-12-16-20-26-32-47(50)54-37-43(38-56-60(52,53)55-35-34-49)58-48(51)33-27-21-17-13-11-15-19-25-31-46-41(5)40(4)45(59-46)30-23-9-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1 - - - - PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 746.51227 4.84 274.1 [M-H]- PE P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z) RM0133850 HMDB0005780 5283497 PE-NMe2(18:1(9Z)/18:1(9Z)) 816.5751 4.06 291 [M+HCOOH-H]- PE-NMe2 18:1(9Z)/18:1(9Z) RM0180147 Perilloside A 313.16576 0.71 167.8 [M-H]- InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3 - - - - Peroxydisulfuric acid 561.2692 0.89 245.9 [M+HCOOH-H]- InChI=1S/C29H40O8/c1-21(11-7-13-23(3)17-18-36-29(35)25(5)19-27(32)33)9-6-10-22(2)12-8-14-24(4)20-37-28(34)16-15-26(30)31/h10-11,14-17,19H,6-9,12-13,18,20H2,1-5H3,(H,30,31)(H,32,33)/b16-15+,21-11+,22-10+,23-17+,24-14+,25-19+ - - - - PG 14:0_14:0 665.43974 2.55 258.4 [M-H]- InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40) PG 14:0/14:0 RM0135099 3246995 PG 14:0_16:0 693.47096 2.86 264.6 [M-H]- InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42) PG 14:0_16:0 RM0008489 PG 14:0_16:1 691.45526 2.6 262.6 [M-H]- InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42) PG 14:0_16:1 RM0008478 PG 14:0_18:2 717.47099 2.63 266.9 [M-H]- InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,35-36,39-40H,3-10,12,14-15,18-34H2,1-2H3,(H,43,44) PG 14:0_18:2 RM0097791 PG 15:0_18:1(d7)(is) 740.54629 3.05 272.2 [M-H]- InChI=1S/C39H75O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,44,45) - - - - PG 16:0/16:0 721.50203 3.22 270.5 [M-H]- PG 16:0/16:0 RM0135104 HMDB0010570 446440 PG 16:0_16:1 719.48648 2.89 268.6 [M-H]- InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44) PG 16:0_16:1 RM0134570 PG 16:0_18:1 747.5186 3.24 275.4 [M-H]- PG 16:0_18:1 RM0097814 PG 16:0_18:2 745.50266 2.96 273.3 [M-H]- InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46) PG 16:0_18:2 RM0008279 PG 16:0_19:1 761.53347 3.43 278.7 [M-H]- InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h18-19,38-39,42-43H,3-17,20-37H2,1-2H3,(H,46,47) PG 16:0_19:1 RM0161970 PG 16:0_20:1 775.54876 3.66 281.9 [M-H]- InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,39-40,43-44H,3-16,19-38H2,1-2H3,(H,47,48) PG 16:0_20:1 RM0009263 PG 16:1/16:1 717.47094 2.43 271.3 [M-H]- PG 16:1/16:1 RM0009268 PG 16:1_18:1 745.50209 2.68 277.9 [M-H]- PG 16:1_18:1 RM0134575 PG 16:1_18:2 743.48638 2.48 275.9 [M-H]- PG 16:1_18:2 RM0009282 PG 16:1_20:4 767.48633 2.44 279.7 [M-H]- InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,39-40,43-44H,3-4,6,8-10,12,15,19,21,23-38H2,1-2H3,(H,47,48) PG 16:1_20:4 RM0009278 PG 16:2_18:2 741.47104 2.32 274.4 [M-H]- InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,37-38,41-42H,3-7,9,12,15,19-36H2,1-2H3,(H,45,46) PG 16:2_18:2 RM0183476 PG 16:3_18:1 741.47077 2.42 274.9 [M-H]- PG 16:3_18:1 RM0183479 PG 17:1_18:2 757.50162 2.61 279 [M-H]- InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,38-39,42-43H,3-10,12,14-15,20-37H2,1-2H3,(H,46,47) PG 17:1_18:2 RM0089983 PG 18:1_18:1 773.53322 2.98 283.5 [M-H]- InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48) PG 18:1/18:1 RM0134564 PG 18:1_18:2 771.51798 2.74 281.9 [M-H]- PG 18:1_18:2 RM0091780 PG 18:1_22:6 819.51815 2.62 289.9 [M-H]- InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52) PG 18:1_22:6 RM0135202 PG 18:2/18:2 769.50295 2.53 280.5 [M-H]- PG 18:2/18:2 RM0008632 PG 18:2_18:2 769.50231 2.74 276.3 [M-H]- InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48) PG 18:2/18:2 RM0008632 PG 18:2_18:3 767.48651 2.37 279.2 [M-H]- PG 18:2_18:3 RM0097513 PG 18:2_20:5 791.48642 2.37 283.6 [M-H]- InChI=1S/C44H73O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,41-42,45-46H,3-4,6,8-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50) PG 18:2_20:5 RM0008009 PG 18:2_22:6 817.50263 2.43 288.3 [M-H]- PG 18:2_22:6 RM0013159 PG 20:4_20:5 815.48638 2.29 287.1 [M-H]- InChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,43-44,47-48H,3-4,9-10,15-16,21-22,27-29,31,33-42H2,1-2H3,(H,51,52) PG 20:4_20:5 RM0012201 PG 20:4_22:4 845.53309 2.63 294.1 [M-H]- InChI=1S/C48H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27,45-46,49-50H,3-4,9-10,15-16,21,23,26,28-44H2,1-2H3,(H,53,54) PG 20:4_22:4 RM0012220 PG 20:4_22:5 843.51773 2.54 293 [M-H]- InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,45-46,49-50H,3-4,9-10,15-16,21,23,26,29,31-44H2,1-2H3,(H,53,54) PG 20:4_22:5 RM0031110 PG 20:4_22:6 841.502 2.39 292 [M-H]- InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,34,36,45-46,49-50H,3-4,9-10,15-16,21,23,26,29,31-33,35,37-44H2,1-2H3,(H,53,54) PG 20:4_22:6 RM0011928 PG 44:11 867.51766 2.4 296.6 [M-H]- InChI=1S/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46H2,1-2H3,(H,55,56)/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,38-36+ PG 44:11 RM0030260 PG 44:12 865.50195 2.34 295.6 [M-H]- InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+ PG 44:12 RM0134574 PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 793.5025 2.49 284.5 [M-H]- InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1 PG 16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z) RM0173469 PG(18:0/18:2(9Z,12Z)) 773.53338 3.29 280.1 [M-H]- InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,43-44H,3-11,13,15-17,19,21-38H2,1-2H3,(H,47,48)/b14-12-,20-18-/t39-,40+/m0/s1 PG 18:0/18:2(9Z,12Z)* - - - PG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 795.51771 2.69 286 [M-H]- InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41-42,45-46H,3-10,12,14-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1 PG 18:1(9Z)/20:4(5Z,8Z,11Z,14Z) RM0172928 PGPC 608.35658 1.5 244.8 [M-H]- InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/t26-/m1/s1 - - - - Phytal 339.29037 1.7 185 [M+HCOOH-H]- InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+ - - - - Phytuberin 293.17582 0.82 178.4 [M-H]- InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 Phytuberin RM0050623 HMDB0035754 315114 PI 15:0_18:1(d7)(is) 828.56193 2.97 287 [M-H]- InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-20-16-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h17-18,34,37-42,45-49H,3-16,19-33H2,1-2H3,(H,50,51) - - - - PI 32:0 809.51796 3.13 285.9 [M-H]- InChI=1S/C41H79O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-35(43)53-33(31-51-34(42)29-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50) PI 32:0 RM0134496 PI 40:6 909.54931 3.08 302.5 [M-H]- InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,41,44-49,52-56H,3-4,6,9,12,15,19,22-40H2,1-2H3,(H,57,58) PI 40:6 RM0138711 PI(18:0/20:3(5Z,8Z,11Z)) 887.56537 3.35 299.3 [M-H]- InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,39,42-47,50-54H,3-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b19-17-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47-/m1/s1 PI 18:0/20:3(5Z,8Z,11Z) RM0173668 PI(18:3(6Z,9Z,12Z)/18:1(11Z)) 857.51738 2.66 291.5 [M-H]- InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,23,25,37,40-45,48-52H,3-10,12,15,18,20-22,24,26-36H2,1-2H3,(H,53,54)/b13-11-,16-14-,19-17-,25-23-/t37-,40?,41-,42?,43?,44?,45-/m1/s1 PI 18:3(6Z,9Z,12Z)/18:1(11Z)* - - - PI(20:0/20:4(5Z,8Z,11Z,14Z)) 913.58025 3.45 303.6 [M-H]- InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H,57,58)/b14-12-,20-18-,26-24-,32-30-/t41-,44?,45-,46?,47?,48?,49-/m1/s1 PI 20:0/20:4(5Z,8Z,11Z,14Z)* - - - PI(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 883.53415 2.85 296.5 [M-H]- InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39,42-47,50-54H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1 PI 20:4(5Z,8Z,11Z,14Z)/18:1(9Z)* - - - PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 911.56486 3.19 303 [M-H]- InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,20-18-,25-23-,31-29-/t41-,44?,45-,46?,47?,48?,49-/m1/s1 PI 20:4(5Z,8Z,11Z,14Z)/20:1(11Z)* - - - Propylene glycol stearate 341.306 2.17 190.7 [M-H]- InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3 - - - - PS 11:0_16:0 664.41994 2.69 258.8 [M-H]- InChI=1S/C33H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(36)44-29(27-42-45(39,40)43-28-30(34)33(37)38)26-41-31(35)24-22-20-18-12-10-8-6-4-2/h29-30H,3-28,34H2,1-2H3,(H,37,38)(H,39,40) PS 11:0_16:0 RM0057766 PS 16:0_20:3 784.51231 3.02 281.5 [M-H]- InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,38-39H,3-4,6,8-10,12,14-16,19-37,43H2,1-2H3,(H,46,47)(H,48,49) PS 16:0_20:3 RM0057935 PS 16:0_22:5 808.5128 3.02 285.7 [M-H]- InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-39,45H2,1-2H3,(H,48,49)(H,50,51) PS 16:0_22:5 RM0057920 PS 16:0_22:6 806.4979 2.79 284.4 [M-H]- PS 16:0_22:6 RM0057921 PS 16:2_19:2 768.48192 2.21 274.9 [M-H]- InChI=1S/C41H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h8,10,13-16,18-19,37-38H,3-7,9,11-12,17,20-36,42H2,1-2H3,(H,45,46)(H,47,48) PS 16:2_19:2* - - - PS 17:0_20:4 796.51329 2.95 280.7 [M-H]- InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,39-40H,3-4,6,8-10,12,14-16,18,20,22,24-38,44H2,1-2H3,(H,47,48)(H,49,50) PS 17:0_20:4 RM0025898 PS 17:1_22:6 818.49802 2.6 282.4 [M-H]- InChI=1S/C45H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,41-42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-40,46H2,1-2H3,(H,49,50)(H,51,52) PS 17:1_22:6 RM0058014 PS 18:0_19:2 800.54521 3.42 283.5 [M-H]- InChI=1S/C43H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,39-40H,3-12,14,16-18,20,22-38,44H2,1-2H3,(H,47,48)(H,49,50) PS 18:0_19:2 RM0184465 PS 18:0_22:6 834.53007 3.14 290.7 [M-H]- PS 18:0_22:6 RM0105646 PS 19:0_20:4 824.54413 3.32 286.6 [M-H]- InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41-42H,3-4,6,8-10,12,14-16,18,20-22,24,26-40,46H2,1-2H3,(H,49,50)(H,51,52) PS 19:0_20:4 RM0103292 PS 19:1_20:4 822.52806 2.97 284.9 [M-H]- InChI=1S/C45H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,41-42H,3-4,6,8-10,12,14-16,18,21,24,26-40,46H2,1-2H3,(H,49,50)(H,51,52) PS 19:1_20:4 RM0184546 PS 19:2_22:6 844.51322 2.64 287 [M-H]- InChI=1S/C47H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,43-44H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54) PS 19:2_22:6* - - - PS 2:0_22:6 610.2786 1.09 235.9 [M-H]- InChI=1S/C30H46NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)41-27(23-38-26(2)32)24-39-42(36,37)40-25-28(31)30(34)35/h4-5,7-8,10-11,13-14,16-17,19-20,27-28H,3,6,9,12,15,18,21-25,31H2,1-2H3,(H,34,35)(H,36,37) PS 2:0_22:6* - - - PS 22:6_22:6 878.49721 2.45 294.4 [M-H]- InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57) PS 22:6/22:6 RM0105910 PS 38:4 810.52843 3.26 286.6 [M-H]- PS 38:4 RM0134669 PS 40:4 838.55766 3.54 292.6 [M-H]- PS 40:4 RM0134670 PS 40:7 832.51265 2.81 288.7 [M-H]- PS 40:7 RM0134672 PS 40:8 830.49722 2.58 287.1 [M-H]- PS 40:8 RM0057710 PS 42:1 872.63788 4.87 302.7 [M-H]- PS 42:1 RM0057736 PS 5:0_18:1 606.34083 1.84 238.2 [M-H]- InChI=1S/C29H54NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(32)40-25(22-37-27(31)20-6-4-2)23-38-41(35,36)39-24-26(30)29(33)34/h12-13,25-26H,3-11,14-24,30H2,1-2H3,(H,33,34)(H,35,36) PS 5:0_18:1* - - - PS O-38:7 790.50251 2.93 283.5 [M-H]- PS O-38:7 RM0101978 PS O-40:7 818.53373 3.31 289.2 [M-H]- PS O-40:7 RM0101983 PS(14:0/16:1(9Z)) 750.45572 1.88 277.1 [M+HCOOH-H]- InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32-33H,3-12,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/b15-13-/t32-,33+/m1/s1 PS 14:0/16:1(9Z) RM0173848 PS(14:0/20:4(5Z,8Z,11Z,14Z)) 754.46631 2.05 277.7 [M-H]- InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,36-37H,3-10,12,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1 PS 14:0/20:4(5Z,8Z,11Z,14Z)* - - - PS(14:1(9Z)/18:1(9Z)) 776.4714 1.94 281.5 [M+HCOOH-H]- InChI=1S/C38H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,16-17,34-35H,3-9,11,13-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-,17-16-/t34-,35+/m1/s1 PS 14:1(9Z)/18:1(9Z)* - - - PS(16:0/14:1(9Z)) 704.45049 2.66 268.4 [M-H]- InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12,32-33H,3-9,11,13-31,37H2,1-2H3,(H,40,41)(H,42,43)/b12-10-/t32-,33+/m1/s1 PS 16:0/14:1(9Z)* - - - PS(16:0/18:1(9Z)) 760.51299 2.72 283 [M-H]- InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1 PS 16:0/18:1(9Z) RM0173504 PS(18:0/20:3(8Z,11Z,14Z)) 858.54917 2.19 296.9 [M+HCOOH-H]- InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,40-41H,3-10,12,14-16,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,24-22-/t40-,41+/m1/s1 PS 18:0/20:3(8Z,11Z,14Z) RM0133926 HMDB0012382 52925994 PS(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 878.5185 2.81 292.8 [M+HCOOH-H]- InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t42-,43+/m1/s1 PS 18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z) RM0172926 PS(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 828.48148 2.4 286 [M-H]- InChI=1S/C46H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,42-43H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t42-,43+/m1/s1 PS 18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)* - - - PS(20:3(8Z,11Z,14Z)/18:0) 858.54972 2.5 298.4 [M+HCOOH-H]- InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,40-41H,3-10,12,14-16,18,20-21,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,23-22-/t40-,41+/m1/s1 PS 20:3(8Z,11Z,14Z)/18:0* - - - PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 808.51278 2.89 285.1 [M-H]- InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,40-41H,3-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1 PS 20:4(5Z,8Z,11Z,14Z)/18:1(9Z) RM0172526 PS(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 854.49739 2.52 291.1 [M-H]- InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1 PS 20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)* - - - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0) 852.50364 2.19 288.7 [M+HCOOH-H]- InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t40-,41+/m1/s1 PS 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0* - - - PS(DiMe(9,3)/MonoMe(11,3)) 824.47155 1.93 283.3 [M-H]- InChI=1S/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50) - - - - PS(MonoMe(13,5)/DiMe(9,3)) 880.53388 2.16 299.5 [M-H]- InChI=1S/C47H80NO12P/c1-6-8-21-27-39-32-36(3)42(58-39)28-22-17-13-11-9-10-12-14-19-24-30-45(49)55-33-40(34-56-61(53,54)57-35-41(48)47(51)52)59-46(50)31-25-20-16-15-18-23-29-44-38(5)37(4)43(60-44)26-7-2/h32,40-41H,6-31,33-35,48H2,1-5H3,(H,51,52)(H,53,54) - - - - Quadrangolin A 249.1494 0.95 161.2 [M-H]- - - - - Ricinoleic acid 297.24348 1.27 177.1 [M-H]- InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21) Ricinoleic acid RM0152245 HMDB0034297 643684 Rollidecin A 683.47359 2.31 263.2 [M+HCOOH-H]- InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)32(40)20-21-33(41)34-23-24-36(45-34)35-22-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 - - - - Sertindole 485.17524 5.38 221.7 [M+HCOOH-H]- InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31) - - - - SL 16:0;O/16:0;O 590.44594 2.4 251.6 [M-H]- InChI=1S/C32H65NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(35)32(36)33-29(28-40(37,38)39)30(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,34-35H,3-28H2,1-2H3,(H,33,36)(H,37,38,39) - - - - SL 16:0;O/16:1;O 588.43004 2.36 250.6 [M-H]- InChI=1S/C32H63NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(35)32(36)33-29(28-40(37,38)39)30(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,29-31,34-35H,3-16,18,20-28H2,1-2H3,(H,33,36)(H,37,38,39) - - - - SL 17:0;O/16:0;O 604.46167 2.49 254.4 [M-H]- InChI=1S/C33H67NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(35)30(29-41(38,39)40)34-33(37)32(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-36H,3-29H2,1-2H3,(H,34,37)(H,38,39,40) - - - - SL 17:0;O/16:1;O 602.44574 2.45 253.4 [M-H]- InChI=1S/C33H65NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(35)30(29-41(38,39)40)34-33(37)32(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,30-32,35-36H,3-17,19,21-29H2,1-2H3,(H,34,37)(H,38,39,40) - - - - SL 17:0;O/17:0;O 618.47716 2.59 257 [M-H]- InChI=1S/C34H69NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)34(38)35-31(30-42(39,40)41)32(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37H,3-30H2,1-2H3,(H,35,38)(H,39,40,41) - - - - SL 18:0;O/16:1;O 616.46151 2.62 256 [M-H]- InChI=1S/C34H67NO6S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(36)31(30-42(39,40)41)35-34(38)33(37)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,31-33,36-37H,3-17,19-20,22-30H2,1-2H3,(H,35,38)(H,39,40,41) - - - - SM 12:1;2O/32:0 887.72104 5.28 314.9 [M+HCOOH-H]- InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-49(53)50-47(48(52)42-40-38-36-13-11-9-7-2)46-57-58(54,55)56-45-44-51(3,4)5/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55) SM 12:1;O2/32:0 RM0186139 SM 12:1;2O/32:1 885.70573 4.85 313.9 [M+HCOOH-H]- InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-49(53)50-47(48(52)42-40-38-36-13-11-9-7-2)46-57-58(54,55)56-45-44-51(3,4)5/h19-20,40,42,47-48,52H,6-18,21-39,41,43-46H2,1-5H3,(H-,50,53,54,55) SM 12:1;O2/32:1 RM0186140 SM 13:1;2O/21:1 745.54982 2.83 284.4 [M+HCOOH-H]- InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-15-13-11-9-7-2/h19-20,30,32,37-38,42H,6-18,21-29,31,33-36H2,1-5H3,(H-,40,43,44,45) SM 13:1;O2/21:1 RM0186148 SM 15:1;2O/19:0 747.5652 3.15 285.6 [M+HCOOH-H]- InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45) SM 15:1;O2/19:0 RM0060164 134782174 SM 16:1;2O/26:0 859.6902 4.6 310.4 [M+HCOOH-H]- InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53) SM 16:1;O2/26:0 RM0009698 134773809 SM 18:1;2O/18:1(d9)(is) 782.63774 3.2 290.3 [M+HCOOH-H]- InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47) - - - - SM 20:0;2O/21:0 847.68993 4.84 309.7 [M+HCOOH-H]- InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52) SM 20:0;O2/21:0 RM0060507 134741934 SM 20:1;2O/16:0 775.5968 3.59 291.9 [M+HCOOH-H]- InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47) SM 20:1;O2/16:0 RM0120538 134719569 SM 20:1;2O/21:0 845.6755 4.68 307.1 [M+HCOOH-H]- InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52) SM 20:1;O2/21:0 RM0125822 134772899 SM 20:1;2O/21:1 843.65922 4.22 304.4 [M+HCOOH-H]- InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,37,39,44-45,49H,6-21,24-36,38,40-43H2,1-5H3,(H-,47,50,51,52) SM 20:1;O2/21:1 RM0008930 SM 20:1;2O/22:1 857.67533 4.23 308.5 [M+HCOOH-H]- InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,38,40,45-46,50H,6-19,21,23-37,39,41-44H2,1-5H3,(H-,48,51,52,53) SM 20:1;O2/22:1 RM0060360 SM 21:0;2O/17:0 805.6433 4.2 300.4 [M+HCOOH-H]- InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-45(3,4)5)44-43(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49) SM 21:0;O2/17:0 RM0020050 134748525 SM 21:1;2O/16:0 789.61213 3.81 295.1 [M+HCOOH-H]- InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48) SM 21:1;O2/16:0 RM0060524 134759049 SM 21:1;2O/19:1 829.64363 4.08 302.5 [M+HCOOH-H]- InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23,25,36,38,43-44,48H,6-22,24,26-35,37,39-42H2,1-5H3,(H-,46,49,50,51) SM 21:1;O2/19:1 RM0186271 SM 22:0;2O/20:1 859.69151 4.87 309.5 [M+HCOOH-H]- InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-49(3,4)5)48-47(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,45-46,50H,6-20,22,24-44H2,1-5H3,(H-,48,51,52,53) SM 22:0;O2/20:1 RM0122078 SM 22:1;2O/16:0 803.62791 4.04 298 [M+HCOOH-H]- InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-45(3,4)5)44-43(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49) SM 22:1;O2/16:0 RM0159124 134738501 SM 22:1;2O/17:0 817.64338 4.25 300.8 [M+HCOOH-H]- InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50) SM 22:1;O2/17:0 RM0060123 134721442 SM 22:1;2O/18:0 831.65889 4.3 305 [M+HCOOH-H]- InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51) SM 22:1;O2/18:0 RM0021738 134753338 SM 23:0;2O/17:0 833.67483 4.63 306.8 [M+HCOOH-H]- InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51) SM 23:0;O2/17:0 RM0186284 SM 30:3;2O/12:0 855.65918 4.07 305.9 [M+HCOOH-H]- InChI=1S/C47H91N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-49(3,4)5)48-47(51)41-39-37-35-32-15-13-11-9-7-2/h27-28,31,33,38,40,45-46,50H,6-26,29-30,32,34-37,39,41-44H2,1-5H3,(H-,48,51,52,53) SM 30:3;O2/12:0 RM0186352 SM 42:0;3O 877.7009 4.66 314.1 [M+HCOOH-H]- InChI=1S/C47H97N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(51)48-44(43-56-57(53,54)55-42-41-49(3,4)5)47(52)45(50)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h44-45,47,50,52H,6-43H2,1-5H3,(H-,48,51,53,54) SM 42:0;O3 RM0122809 SM 42:1;3O 875.6847 4.21 311.9 [M+HCOOH-H]- InChI=1S/C47H95N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(51)48-44(43-56-57(53,54)55-42-41-49(3,4)5)47(52)45(50)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h31,33,44-45,47,50,52H,6-30,32,34-43H2,1-5H3,(H-,48,51,53,54) SM 42:1;O3 RM0134138 SM 52:2;3O 1013.82573 5.93 341.2 [M+HCOOH-H]- InChI=1S/C57H113N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-56(61)58-54(53-66-67(63,64)65-52-51-59(3,4)5)57(62)55(60)49-47-45-43-41-39-19-17-15-13-11-9-7-2/h15,17,41,43,54-55,57,60,62H,6-14,16,18-40,42,44-53H2,1-5H3,(H-,58,61,63,64) SM 52:2;O3 RM0186474 SM(d18:1/18:0) 775.59665 4.31 292 [M+HCOOH-H]- InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 SM 18:1;O2/18:0 RM0135541 HMDB0001348 6453725 Sorbitan palmitate 447.29598 1.97 212 [M+HCOOH-H]- InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3 - - - - Sorbitan stearate 475.32756 2.21 219.9 [M+HCOOH-H]- InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3 - - - - Spirolide A 736.4401 1.81 274.7 [M+HCOOH-H]- InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20+ - - - - ST 24:1;O4 391.28534 1.08 200.9 [M-H]- InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) ST 24:1;O4 RM0002808 TG(15:0/14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 871.6622 4.58 303.7 [M+Cl]- TG 15:0/14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)* - - - TG(22:2(13Z,16Z)/O-18:0/22:2(13Z,16Z)) 979.90567 4.95 323.8 [M-H]- InChI=1S/C65H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,63H,4-15,18,21-24,27,30-62H2,1-3H3/b19-16-,20-17-,28-25-,29-26- - - - - TG(24:1(15Z)/O-18:0/22:5(7Z,10Z,13Z,16Z,19Z)) 1003.90618 4.87 327.2 [M-H]- InChI=1S/C67H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,35,37,42,45,65H,4-7,9-10,12-16,18-19,21-24,27,30-34,36,38-41,43-44,46-64H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,37-35-,45-42-/t65-/m1/s1 - - - - Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate 585.34316 0.28 236.1 [M-H]- - - - - Valdiate 309.17087 0.81 177.9 [M-H]- InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3 - - - - Vinaginsenoside R24 997.51309 1.91 310 [M+Cl]- InChI=1S/C48H82O19/c1-22(18-49)9-8-13-48(7,67-42-39(61)36(58)33(55)26(20-51)63-42)23-10-15-47(6)31(23)24(53)17-29-45(4)14-12-30(44(2,3)28(45)11-16-46(29,47)5)65-43-40(37(59)34(56)27(21-52)64-43)66-41-38(60)35(57)32(54)25(19-50)62-41/h9,23-43,49-61H,8,10-21H2,1-7H3/b22-9+ - - - - METABOLITES_END #END