#METABOLOMICS WORKBENCH Xiaodong_20200925_222005_mwtab.txt DATATRACK_ID:2181 STUDY_ID:ST001493 ANALYSIS_ID:AN002475 PROJECT_ID:PR001011 VERSION 1 CREATED_ON September 29, 2020, 1:09 pm #PROJECT PR:PROJECT_TITLE Dynamic binning PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Using dynamic binning theory to improve the peak detection in LC-MS based PR:PROJECT_SUMMARY lipidomics PR:INSTITUTE University of Groningen, Netherlands PR:DEPARTMENT Department of Analytical Biochemistry PR:LAST_NAME Horvatovich PR:FIRST_NAME Péter PR:ADDRESS Antonius Deusinglaan 1, 9713 AV Groningen, The Netherlands. PR:EMAIL p.l.horvatovich@rug.nl PR:PHONE +31 (0)50 363 3341 PR:FUNDING_SOURCE China Scholarship Council grant No. 201708500094. This research was part of the PR:FUNDING_SOURCE Netherlands X-omics Initiative and partially funded by NWO, project 184.034.019. PR:PUBLICATIONS Under review #STUDY ST:STUDY_TITLE Dynamic binning peak detection and assessment of various lipidomics liquid ST:STUDY_TITLE chromatography-mass spectrometry pre-processing platforms ST:STUDY_SUMMARY Liquid chromatography-mass spectrometry (LC-MS) based lipidomics generate a ST:STUDY_SUMMARY large dataset, which requires high-performance data pre-processing tools for ST:STUDY_SUMMARY their interpretation such as XCMS, mzMine and Progenesis. These pre-processing ST:STUDY_SUMMARY tools rely heavily on accurate peak detection, which depends on setting the peak ST:STUDY_SUMMARY detection mass tolerance (PDMT) properly. The PDMT is usually set with a fixed ST:STUDY_SUMMARY value in either ppm or Da units. However, this fixed value may result in ST:STUDY_SUMMARY duplicates or missed peak detection. Therefore, we developed the dynamic binning ST:STUDY_SUMMARY method for accurate peak detection, which takes into account the peak broadening ST:STUDY_SUMMARY described by well-known physics laws of ion separation and set dynamically the ST:STUDY_SUMMARY value of PDMT as a function of m/z. Namely, in our method, the PDMT is ST:STUDY_SUMMARY proportional to for FTICR, to for Orbitrap, to m/z for Q-TOF and is a constant ST:STUDY_SUMMARY for Quadrupole mass analyzer, respectively. The dynamic binning method was ST:STUDY_SUMMARY implemented in XCMS. Our further goal was to compare the performance of ST:STUDY_SUMMARY different lipidomics pre-processing tools to find differential compounds. We ST:STUDY_SUMMARY have generated set samples with 43 lipids internal standards differentially ST:STUDY_SUMMARY spiked to aliquots of one human plasma lipid sample using Orbitrap LC-MS/MS. The ST:STUDY_SUMMARY performance of the various pipelines using aligned parameter sets was quantified ST:STUDY_SUMMARY by a quality score system which reflects the ability of a pre-processing ST:STUDY_SUMMARY pipeline to detect differential peaks spiked at various concentration levels. ST:STUDY_SUMMARY The quality score indicates that the dynamic binning method improves the ST:STUDY_SUMMARY performance of XCMS (maximum p-value 9.8·10-3 of two-sample Wilcoxon test). The ST:STUDY_SUMMARY modified XCMS software was further compared with mzMine and Progenesis. The ST:STUDY_SUMMARY results showed that modified XCMS and Progenesis had a similarly good ST:STUDY_SUMMARY performance in the aspect of finding differential compounds. In addition, ST:STUDY_SUMMARY Progenesis shows lower variability as indicated by lower CVs, followed by XCMS ST:STUDY_SUMMARY and mzMine. The lower variability of Progenesis improve the quantification, ST:STUDY_SUMMARY however, provide an incorrect quantification abundance order of spiked-in ST:STUDY_SUMMARY internal standards. ST:INSTITUTE University of Groningen, Netherlands ST:LAST_NAME Péter ST:FIRST_NAME Horvatovich ST:ADDRESS Antonius Deusinglaan 1, 9713 AV Groningen, The Netherlands ST:EMAIL p.l.horvatovich@rug.nl ST:PHONE +31 (0)50 363 3341 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 1 ST:STUDY_COMMENTS Different concentrations of lipid standard mixture were added to the plasma ST:STUDY_COMMENTS lipid extract aliquots ST:PUBLICATIONS Under review #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - PlasmaIS0_75 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_75.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_68 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_68.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_61 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_61.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_54 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_54.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_47 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_47.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_40 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_40.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_33 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_33.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_25 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_25.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_18 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_18.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS0_11 Treatment:Pure Plasma RAW_FILE_NAME=PlasmaIS0_11.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_76 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_76.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_69 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_69.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_62 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_62.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_55 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_55.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_48 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_48.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_41 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_41.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_34 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_34.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_26 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_26.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_19 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_19.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-16_12 Treatment:Plasma + IS 1/16 RAW_FILE_NAME=PlasmaIS1-16_12.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_77 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_77.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_70 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_70.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_63 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_63.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_56 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_56.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_49 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_49.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_42 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_42.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_35 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_35.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_27 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_27.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_20 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_20.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-8_13 Treatment:Plasma + IS 1/8 RAW_FILE_NAME=PlasmaIS1-8_13.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_78 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_78.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_71 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_71.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_64 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_64.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_57 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_57.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_50 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_50.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_43 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_43.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_36 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_36.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_28 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_28.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_21 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_21.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-4_14 Treatment:Plasma + IS 1/4 RAW_FILE_NAME=PlasmaIS1-4_14.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_79 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_79.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_72 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_72.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_65 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_65.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_58 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_58.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_51 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_51.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_44 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_44.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_37 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_37.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_29 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_29.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_22 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_22.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1-2_15 Treatment:Plasma + IS 1/2 RAW_FILE_NAME=PlasmaIS1-2_15.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_80 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_80.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_73 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_73.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_66 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_66.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_59 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_59.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_52 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_52.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_45 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_45.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_38 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_38.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_30 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_30.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_23 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_23.mzML SUBJECT_SAMPLE_FACTORS - PlasmaIS1_16 Treatment:Plasma + IS 1 RAW_FILE_NAME=PlasmaIS1_16.mzML #COLLECTION CO:COLLECTION_SUMMARY LC-MS grade acetonitrile (ACN), methanol (MeOH), isopropanol (IPA) and CO:COLLECTION_SUMMARY chloroform were purchased from Biosolve BV (Valkenswaard, The Netherlands). CO:COLLECTION_SUMMARY Ammonium formate (AmF), formic acid (FA) and tert-Butyl methyl ether (MTBE) were CO:COLLECTION_SUMMARY purchased from Sigma Aldrich (St. Louis, MO). Various lipid standards were CO:COLLECTION_SUMMARY purchased from Avanti Polar Lipids, Inc. (Alabaster, AL). Heparin-anticoagulated CO:COLLECTION_SUMMARY plasma samples were obtained from adult patients at the University Medical CO:COLLECTION_SUMMARY Center Groningen (UMCG) in an anonymous manner and were combined to generate a CO:COLLECTION_SUMMARY standard plasma sample. CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_METHOD Anonymous CO:COLLECTION_LOCATION University Medical Center Groningen (UMCG) #TREATMENT TR:TREATMENT_SUMMARY 60 µl of plasma was mixed with 300 µl of MeOH and sonicate for 10 min. TR:TREATMENT_SUMMARY Subsequently, 1000 µl MTBE was added and the mixture was kept under 25 °C on a TR:TREATMENT_SUMMARY shaker (900 rpm) for 30 min. Phase separation was induced by adding 190 µl TR:TREATMENT_SUMMARY ultrapure water. Then the mixture was centrifuged at 3000 RCF for 10 min and the TR:TREATMENT_SUMMARY 850 µl upper phase were transferred to a new tube. The re-extraction was TR:TREATMENT_SUMMARY performed by adding 600 µl MTBE/MeOH/ultrapure water (10:3:2.5, v/v/v) into the TR:TREATMENT_SUMMARY lower phase and 500 µl were collected after centrifugation to combine with the TR:TREATMENT_SUMMARY previous organic phase. The combined lipid extract solution was aliquoted into 6 TR:TREATMENT_SUMMARY tubes (190 µl per tube) to generate plasma lipid matrix. Different TR:TREATMENT_SUMMARY concentrations of lipid standard mixture were added to the plasma lipid extract TR:TREATMENT_SUMMARY aliquots and dried in a vacuum centrifuge under 45 °C. The dried lipid extracts TR:TREATMENT_SUMMARY were resuspended with 30 µl chloroform:MeOH:MQ (60:30:4.5, v/v/v) and further TR:TREATMENT_SUMMARY diluted with 90 µl (IPA:ACN:MQ 2:1:1 v/v/v) for LC-MS analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 20 different deuterium-labelled lipid IS and 4 deuterium-labelled lipid IS SP:SAMPLEPREP_SUMMARY premix were selected to cover the major lipid classes and distributed evenly in SP:SAMPLEPREP_SUMMARY mz and retention time range. All lipid standard stock solutions were diluted SP:SAMPLEPREP_SUMMARY with chloroform: MeOH (1:1, v/v) and mixed to generate a lipid IS mixture with SP:SAMPLEPREP_SUMMARY optimized concentrations for each standard to acquire adequate signal intensity. SP:SAMPLEPREP_SUMMARY The lipid IS mixture was used to create a dilution series where concentration SP:SAMPLEPREP_SUMMARY ratios were set to a factor of two starting from concentration 1 up to SP:SAMPLEPREP_SUMMARY concentration 1/16. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY LC-MS lipid analysis was performed on an Ultimate 3000 High-Performance UPLC. CH:CHROMATOGRAPHY_SUMMARY Chromatography separation was achieved with an Acquity UPLC CSH column [1.7 μm, CH:CHROMATOGRAPHY_SUMMARY 100 × 2.1 mm, (Waters Corporation, Milford, MA)] under 55°C with a flow CH:CHROMATOGRAPHY_SUMMARY rate of 0.4 ml/min. Mobile phase A was composed of ultrapure water/acetonitrile CH:CHROMATOGRAPHY_SUMMARY 40:60 (v/v), 10 mM ammonium formate and 0.1% formic acid. Mobile phase B CH:CHROMATOGRAPHY_SUMMARY contained ACN/IPA 10:90 (v/v) with 10 mM ammonium formate and 0.1% formic acid. CH:CHROMATOGRAPHY_SUMMARY The LC gradient started with 40% mobile phase B and raised to 43% mobile phase B CH:CHROMATOGRAPHY_SUMMARY in 2 min. The percentage of mobile phase B raised to 50% in the next 0.1 min and CH:CHROMATOGRAPHY_SUMMARY increased to 54% in next 9.9 min. Mobile phase B raised to 70% in 0.1 min and CH:CHROMATOGRAPHY_SUMMARY increased to 99% in 5.9 min and maintained at 99% for 1 min. Then the percentage CH:CHROMATOGRAPHY_SUMMARY of mobile phase B went back to 40% in 0.1 min and the system was equilibrated CH:CHROMATOGRAPHY_SUMMARY for 3.9 min before the next run started. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) CH:FLOW_RATE 0.4 ml/min CH:COLUMN_TEMPERATURE under 55°C CH:SOLVENT_A ultrapure water/acetonitrile 40:60 (v/v), 10 mM ammonium formate and 0.1% formic CH:SOLVENT_A acid CH:SOLVENT_B ACN/IPA 10:90 (v/v) with 10 mM ammonium formate and 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:DETECTOR_TYPE data-dependent acquisition #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The MS was set for positive mode and data-dependent acquisition. A full MS scan MS:MS_COMMENTS the range from 250-1750 Da was acquired at resolution 70,000 FWHM at 200 Da. MS:MS_COMMENTS (AGC target was set to 1·106, maximum injection time was 50 ms, MS1 scan was MS:MS_COMMENTS followed by up to 8 MS/MS events with a collision energy of 25 eV at resolution MS:MS_COMMENTS 17,500 FWHM at 200 Da. The precursor isolation window was set to 1.5 Da with the MS:MS_COMMENTS dynamic exclusion time of 6 s. The ionization settings were as follows: MS:MS_COMMENTS capillary voltage, +3.2 kV; capillary temperature: 320 °C; sheath MS:MS_COMMENTS gas/auxiliary gas: 60/20. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples PlasmaIS0_11 PlasmaIS0_18 PlasmaIS0_25 PlasmaIS0_33 PlasmaIS0_40 PlasmaIS0_47 PlasmaIS0_54 PlasmaIS0_61 PlasmaIS0_68 PlasmaIS0_75 PlasmaIS1-16_12 PlasmaIS1-16_19 PlasmaIS1-16_26 PlasmaIS1-16_34 PlasmaIS1-16_41 PlasmaIS1-16_55 PlasmaIS1-16_48 PlasmaIS1-16_62 PlasmaIS1-16_69 PlasmaIS1-16_76 PlasmaIS1-8_13 PlasmaIS1-8_20 PlasmaIS1-8_27 PlasmaIS1-8_35 PlasmaIS1-8_42 PlasmaIS1-8_49 PlasmaIS1-8_56 PlasmaIS1-8_63 PlasmaIS1-8_70 PlasmaIS1-8_77 PlasmaIS1-4_14 PlasmaIS1-4_21 PlasmaIS1-4_28 PlasmaIS1-4_36 PlasmaIS1-4_43 PlasmaIS1-4_50 PlasmaIS1-4_57 PlasmaIS1-4_64 PlasmaIS1-4_71 PlasmaIS1-4_78 PlasmaIS1-2_15 PlasmaIS1-2_22 PlasmaIS1-2_29 PlasmaIS1-2_37 PlasmaIS1-2_44 PlasmaIS1-2_58 PlasmaIS1-2_65 PlasmaIS1-2_72 PlasmaIS1-2_51 PlasmaIS1-2_79 PlasmaIS1_16 PlasmaIS1_23 PlasmaIS1_30 PlasmaIS1_38 PlasmaIS1_45 PlasmaIS1_52 PlasmaIS1_59 PlasmaIS1_66 PlasmaIS1_80 PlasmaIS1_73 Factors Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Pure Plasma Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/16 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/8 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/4 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1/2 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 Treatment:Plasma + IS 1 18:1-d7 MG 14447.41302 14269.39339 13246.12598 13723.18671 14782.35585 14548.39256 15309.00069 14717.04882 14145.15405 15260.89467 94364.32395 79193.03234 83257.24205 86471.51192 77374.36174 80684.55003 77108.95914 73839.90208 65019.33337 74283.53262 145580.5897 142289.7913 146540.5427 140262.2964 138779.5246 138857.2452 143250.8821 141408.8821 134950.2205 131495.4453 275684.4157 283485.4245 272635.5201 258158.5632 257631.3725 279649.9718 267137.4574 292546.9308 263232.631 280371.7939 464923.8745 484547.4017 449866.4106 448077.1636 440383.7701 423933.9775 403644.9182 398928.2645 439714.0518 399787.5474 853081.0552 876338.4148 907811.4567 842873.1637 806041.0678 797451.2755 862848.7732 879838.6258 887431.2109 852019.6708 cholesterol-d7 0 0 0 34.11486452 0 0 0 178.8346106 0 0 32184.02861 31281.60385 34083.94129 32705.12904 35748.21212 34597.55076 34967.5402 35468.18058 35435.29281 36624.56541 67312.81349 71861.74374 69112.45206 70834.43435 75151.20584 78119.94304 80413.67846 81869.16045 76934.51024 84505.45695 151536.1883 153261.2239 147997.4388 151118.9664 162640.5544 169608.363 161787.2063 174951.6739 169571.3915 174698.5357 247979.8519 250564.7804 247050.4863 258446.4822 264957.6327 271518.3286 273661.1002 258288.4959 254822.1014 276654.9575 372713.0172 361143.5579 370294.1487 368266.9078 381934.8051 392459.4899 403139.1532 395089.9525 393612.8229 386326.5667 C12 Ceramide 39846.61551 49030.11791 57952.42951 55640.526 67940.94108 76512.02588 88847.48644 98300.23493 113258.2203 135097.9005 7768724.373 7414942.108 8113730.786 7335635.484 7722982.799 8099333.245 7608513.869 7378634.531 7091786.577 6902955.422 16305341.32 16206760.62 16395998.06 16003656.23 15594428.39 16953972.27 15449201.59 15205086.91 14975486.53 15750109.35 36291007.63 36213039.54 32467574.6 35486921.04 36442653.28 35074152.16 36163872.75 33707310.29 35443756.17 33587483.38 69113625.39 65041349.71 56212861.75 61462670.91 62132376.31 56131574.09 57483469.51 54799073.92 59313087.09 55114757.25 132990942.1 127444997.1 131923200.7 138748758 131069825.8 131759921.7 130605692.5 137282265.4 143787366.6 136131526.5 18:1-d7 Lyso PE 238219.0346 203290.7713 198233.3677 205435.1645 217520.5355 221604.2152 206884.4334 195656.5112 192072.8834 188000.3618 1075671.326 1113910.14 1069063.639 1025173.3 1072181.359 1057719.088 1054292.397 965819.7574 946821.1539 963999.5954 1984819.281 2151578.797 2016162.007 2158709.77 2107628.25 1972209.421 2029036.132 1870057.505 1894185.336 1835741.793 4209496.429 4097700.581 3928893.698 4075912.137 4138544.634 4028797.98 3950654.309 3865427.035 3896772.795 3831164.961 6945364.9 6705239.538 6216878.657 6267772.473 6073447.72 5640116.967 5528279.993 5557204.578 6119564.285 5373009.638 16647761.86 16102074.04 16608705.36 16160133.36 16949110.57 16562167.76 15433102.78 15851147.05 16568472.52 15942376.82 18:1-d7 Lyso PC 3383.749392 4602.559862 4491.886722 4187.293488 4308.344709 2448.54853 5997.23007 3590.681448 3329.569113 4775.795973 2204678.663 2219378.388 2078348.612 2144275.528 2081857.509 2053988.019 2099789.647 1992095.896 1888454.524 1930628.142 4430955.943 4260142.302 4214476.916 4457391.046 4320378.741 4393663.196 4261630.066 4300201.968 4265204.247 4165037.587 10043675.44 9979096.899 9418705.582 9660216.472 9578589.348 9891906.221 9041795.938 9110258.246 9257459.112 9301743.925 18701684.33 18279468.32 16344306.71 16587178.19 15600045.18 14550015.83 14663836.15 14125354.02 15890288 13866025.68 38963287.21 37599069.17 38823628.97 39053173.35 37799191.71 37948355.38 36634089.09 36539358.93 36261040.48 35534132.77 C15 Ceramide-d7 (d18:1-d7/15:0) 0 11.01878256 0 500.2387746 0 0 0 728.6877246 546.1466675 4562.556712 1944372.998 1998662.051 2000331.03 2030053.189 1995895.986 2040634.736 2126828.511 1900095.01 1938896.877 1897900.678 4343183.907 4350719.71 4268558.616 4412796.167 4393209.891 4523234.03 4541190.595 4419404.858 4376630.475 4468150.443 10550300.97 10408209.87 10190355.06 10257601.12 10565730.5 10635054.5 10030830.48 10546578.99 10482709.69 10614028.47 19806107.29 19362371.42 17549228.55 17475498.97 17303162.05 16163233.34 15744197.33 15606284.67 17601402.62 15594258.14 47331144.67 45629896.28 44554760.76 44389547.83 43566771.25 46888034.9 44460962.74 43911850 48506882.49 44951762.89 1,3-16:0 D5 DG 3120.461688 2767.981943 4512.713279 5596.438058 3984.006664 4508.765909 4921.755658 3924.287986 3194.988814 5189.536115 239604.9628 249792.7532 249784.0317 216393.9059 246040.9357 211484.7809 220246.4604 210820.8989 209214.4408 212983.6623 589934.8657 588362.5268 583506.0175 573103.3416 589219.108 560091.9074 563344.5573 561698.7784 583207.2743 588380.5991 1474772.968 1437716.372 1622157.4 1509351.12 1523306.628 1491989.997 1573528.662 1506807.648 1498386.902 1576291.577 3073033.979 2920290.331 2824321.954 2912770.688 2833368.99 2518611.146 2402289.272 2523076.67 2674718.405 2512642.727 7767459.296 7870662.838 7834771.103 7754107.24 7128234.396 7556001.329 7675525.632 7653208.257 7853714.189 7834149.148 15:0-18:1-d7 DG 1705729.085 1750504.03 1704174.691 1706673.321 1731176.815 1797141.813 1780824.567 1767579.428 1781691.537 1739774.55 7498607.121 7603056.709 7725174.715 7504421.319 7554865.074 7897458.194 7727183.335 7475417.279 7406594.659 7379875.328 12914706.03 12774559.46 12839786.22 12771895.28 12959552.1 12782538.49 13155516.32 13532263.82 12696500.29 13850558.64 26528745.03 26160551.38 25185692.05 25940784.67 27107729.38 27026413.22 27065838.66 27262113.24 27179336.2 27103095.17 48670812.75 46657847.25 43026219.05 44211482.69 42921588.45 41392954.86 40919894.5 41907973 44124654.8 41554828.67 114079137.4 111411605.5 111961680 113348245.3 114497482.2 116429050.4 114521939.6 116944606.7 116818190.6 120548318.3 1,3-17:0 D5 DG 49896.98035 43623.39283 38029.48249 51973.81862 38840.28421 46376.7442 48100.03687 47870.64263 68220.41802 59773.67175 2109329.303 2158417.517 2195132.019 2032895.762 2096277.004 2183071.817 2124127.703 2107825.406 2043206.056 2008845.01 5954003.863 5774438.443 5583597.256 6003727.043 5848885.828 6006116.076 5928165.363 6094855.893 6010544.365 5891267.292 23302106.35 24008912.53 22738854.53 23313938.03 22969934.03 23451471.04 23397949.8 23283976.07 23673360.84 23645932.39 49686460.71 44752874.34 44243887 43919399.54 45593107.09 43742030.04 41023366.67 38843379.37 45896199.93 40004211.11 98494619.03 96885097.54 91435156.22 99341952.49 96466391.29 95836887.53 95702832.74 92326320.11 98832442.9 97992035.75 C12 Glucosyl(β) Ceramide 29044.86523 29368.90195 29333.07185 29008.4148 30330.13307 29190.10382 31253.20288 36919.8527 38734.1103 43538.94474 4625602.487 4673480.087 4771240.641 4269735.992 4500636.033 4505120.194 4540564.481 3942789.706 4097237.507 4054154.439 9455448.203 9234622.275 8293035.161 8300951.205 8608431.827 8141687.755 8078612.9 8524722.457 7640495.911 8059879.264 22891265.9 20890499.86 21291086.1 22472285.09 19675879.57 22412718.23 20920347.64 20744453.14 21962757.06 20151853.83 41441880.27 41384491.98 37264608.02 40721607.34 38228343.13 35621114.8 34128468.04 34036979.87 33959546.17 37103186.47 100385196.7 99134066.73 108243315.6 97647175.84 100862101.2 98078786.24 100182219 101501981.4 104540062.9 106972114.1 1,3-19:0 D5 DG 132473.8782 127547.635 117688.2 127460.9875 131142.5974 128572.8848 142223.9974 151804.8751 163367.6752 160189.1487 989538.5408 1009279.094 1007612.424 1012137.969 1001010.27 1020787.761 1058861.441 1016566.466 974078.834 929110.0149 2520900.769 2512062.845 2451153.281 2565144.308 2545981.828 2536197.704 2599860.457 2582291.958 2625135.076 2519085.009 11728383.95 11840314.51 12303166.37 12074613.22 12624903.89 12592849.62 12160702.03 12683559.41 12432638.89 12826146.84 25079083.3 24971964.27 23928427.78 24586587.98 23618526.55 23178051.27 22086849.66 21995859.64 23154160.74 22927528.32 50560160.62 49907821.45 48715084.17 50399701.43 47914651.04 50827198.3 52285390.41 48931909.08 49722195.71 52077401.53 C25 Ceramide 641698.4115 640296.8382 695700.2009 644591.8246 726069.7128 774196.0763 910885.0437 990722.0084 1173081.567 1061415.499 11570080.67 11820006.77 11504613.65 11471955.65 11449593.69 11921490.31 11511080.86 11219464.99 11242766.39 11138045.94 26495635.98 25877032.79 25513588.93 25586009.74 27139826.7 26659856.15 28055926.76 28462993.58 26788963.18 27325515.91 74873913.37 76532830.51 79891461.95 75200984.95 78784708.26 81788404.59 75824675.99 81567637.94 78663380.19 77121571.47 190000360.6 185964575.8 183199473 172896169 178604719.1 161788294.6 163517119.4 168591493.9 177408418 163477882.5 309605851.6 290185898.2 309514428.5 303289238.4 309855909.6 313622953.8 292765096.5 296390691 310211192.2 312652539.9 1,3-20:4 D5 DG 43.00578727 0 0 3918.519877 0 0 4831.259113 0 0 2970.674561 775457.923 813152.5496 794029.1024 819806.057 827907.1527 916403.4809 899052.349 861060.3741 849994.9957 782518.0017 2086330.796 2089609.166 1904434.085 2016527.399 1968995.405 2139725.566 2132366.673 2207280.728 2180134.942 2191016.419 5075409.566 5006520.762 4898532.516 4975008.571 5074522.439 5561529.394 5094720.691 5359085.126 5226704.141 5325427.507 9959482.519 9028473.389 8352536.782 8777555.238 8212527.884 7806351.273 8243577.432 7794935.5 8389889.266 7868395.597 21657110.32 21102967.86 21133877.32 21563175.46 21718291.22 22245228.84 22949274.33 21470583.57 21869872.37 23143558.99 1,3-20:2 D5 DG 307376.7272 318689.1234 293713.3911 303748.386 302990.425 320870.4145 323657.2456 312474.5304 326661.2113 321090.2456 2680981.35 2657628.231 2635232.049 2678444.754 2796691.022 2720705.225 2864679.679 2553590.478 2647273.925 2621790.666 6068511.457 6111602.085 5820025.597 5951061.287 5933499.233 6247658.73 6031194.566 6172173.111 6325467.937 6428115.961 14712885.13 14434575.56 14737761.52 14067412.87 15261859.97 15277681.3 14924595.17 14800586.99 15855116.24 15521824.7 29381348.14 28199448.59 26419282.32 26917161.35 27035717.62 25107230.7 24952025.34 24468605.92 25786979.81 24232684.19 74390516.47 72166603.6 75850504.86 73135670.08 73902718.79 79231603.86 72070249.32 72915640.49 76606015.61 79154120.48 1,3-20:0 D5 DG 40366.21743 35700.93612 44102.93419 53135.33776 41516.49326 60907.74775 85167.91425 84858.61178 111989.3303 108699.962 1130256.024 1150908.639 1157421.857 1111672.23 1097741.998 1227176.088 1206148.031 1148913.707 1141470.025 1075380.713 3553802.946 3593677.051 3698853.004 3576264.39 3751173.587 3739101.691 3643928.499 3827857.354 3705653.903 3694401.102 10795191.47 10351555.48 10017560.15 10312958.17 9886312.22 10512594.76 9763678.646 10281239.58 9816190.112 9956797.44 21382445.07 20248109.9 19289068.23 20501501.15 18817538.89 18078532.33 17759040.74 17547002.03 18563353.3 17639803.54 71336000.31 64908329.21 67251713.44 66836576.49 62882878.45 65717360.03 67301516.89 63377595.12 66312762.09 70069229.67 15:0-18:1-d7-PE 5403.144106 4035.36916 6703.413044 4630.053647 5718.534879 6056.769376 9675.32537 9569.161958 4623.981061 6446.812845 1885782.442 1930433.168 1906548.188 1965379.954 2004278.833 1912697.274 1911510.166 1790726.619 1838521.735 1808877.579 3945512.424 3856875.81 3845489.452 3885975.344 3897354.859 4111771.37 3710652.617 3959676.489 3819407.81 3600195.738 8354716.578 8021698.396 7853948.211 8195223.222 8282930.214 8031247.961 8022337.775 8240094.759 8066883.281 8106130.674 13787327.81 13236461.53 12221477.72 12229923.22 11962579.56 10883090.72 11423685.49 10496110.36 11693753.21 10717726.84 30891666.81 29710325.91 29100586.26 29740478.25 30311748.74 29530433.05 30127432.42 29540036.75 31594530.68 30869676.21 18:1-d9 SM 1446.472893 1346.025601 3393.948746 2388.499154 1152.813661 6911.47663 2876.448607 5042.336752 1586.576708 7678.247785 3084147.795 3059412.079 3323519.225 2949829.303 3012735.74 3147556.553 3015836.712 2882386.677 2770661.178 2733981.51 6487341.212 6259431.941 6073894.933 6266147.328 6270853.485 6419999.345 6368598.006 6360941.003 6522054.668 6464861.037 15596141.32 15187075.68 14547377.67 14973716.44 15037400.89 15423723.91 14786582.14 15022287.08 14925434.71 15135716.11 28290599.24 26534418.3 24328105.71 24892150.57 23864420.63 22617436.35 20731176.26 21389459.76 23577019.9 21730470.58 64865957.06 61881518.15 62607485.04 62682237.26 61849026.93 62765416.92 61497194.95 61002562.65 61265871.41 63839917.2 C18(plasm)-18:1(d9) PE 174617.0547 186479.5621 199982.7315 182118.3624 201554.7437 179925.0272 187064.1679 192576.014 193448.4472 228337.9365 2822421.58 2673913.878 2757898.011 2622942.93 2757419.228 2727954.428 2631450.342 2750408.172 2587317.407 2472824.897 5572485.336 5562265.768 5567730.591 5382630.584 5728618.678 5772411.855 5751596.453 5769067.687 5538242.667 5481688.159 12889613.75 12780474.02 12878354.06 12285721.24 13299853.18 12984332.2 13109613.79 13082976.11 12860478.25 13344796.55 22967510.23 22051400.76 20927909.43 21793083.19 20753102.61 18506833 18345698.82 18319648.92 20436805.13 19152684.69 57753745.84 56885911.39 59373971.5 55161756.55 55972069.46 56918889.28 54258917.54 57013877.26 55335238.55 59486583.63 15:0-18:1-d7-PC 11390.86787 14261.8693 13540.1902 13061.39643 17871.54557 12369.35866 11446.58924 12358.47239 11436.15794 14239.00287 1573383.239 1607475.412 1645632.5 1568267.132 1576398.938 1605575.755 1542701.783 1528024.511 1550737.923 1447313.464 3377347.446 3378851.072 3277906.164 3366236.04 3377383.939 3382119.832 3374857.364 3407827.703 3313276.315 3332790.866 7739500.379 7904765.895 7444356.633 7626702.038 7746499.31 7632303.531 7660949.6 7536134.56 7656128.622 7587919.072 14385231.85 13942462.79 12871163.06 12555516.49 12651834.5 11823929.69 11032476.25 11418239.72 12654840.93 11480566.37 31119395.24 31369735.68 30143063.71 29774166.66 30034753.42 31112438.01 29482136.21 30150359.16 31348073.77 30423150.63 14:0-16:1-14:0 D5 TG 159088.9923 153661.8489 178164.6712 172441.1429 169265.9257 181576.2223 197543.3289 229422.1459 296642.6438 263387.7645 2234344.497 2320661.711 2213570.486 2235279.828 2341941.203 2425510.464 2360062.35 2389190.959 2294464.306 2341849.436 5775160.048 5805962.63 5857745.149 5694270.934 5859154.04 6335204.998 6164977.433 5879753.19 6179174.436 6410577.261 14792046.45 14205563.96 13773871.51 14577754.56 14134646.51 15003201.42 14241927.43 16134367.87 15395229.02 14326135.97 28285684.61 26083258.94 24622785.12 24367994.17 25353098.53 25028788.79 23604339.18 22218949.34 23931805.82 23785661.14 71533688.38 70968852.39 69430062.68 68375357.27 68904957.6 77042625.71 69074436.03 70891711.41 72352351.2 70342820.26 15:0-18:1-d7-PG 1377660.525 1538615.369 1442690.463 1508192.113 1489819.39 1513102.125 1472511.139 1577143.254 1591016.527 1401109.528 1379121.575 1274968.201 1250512.824 1257010.614 1355501.516 1286030.148 1358387.521 1439205.476 1316005.379 1316547.888 1428962.718 1426586.19 1438553.94 1416487.879 1656244.779 1529134.269 1694770.29 1605116.27 1742919.407 1734072.673 2149273.87 2173372.972 2222885.878 2242010.729 2346875.712 2585446.222 2532453.476 2511978.018 2695247.642 2652953.752 3300798.664 3220668.392 3117605.035 3240350.117 3138707.076 3209882.319 3261162.159 3303016.392 3256540.119 3406094.737 5025009.25 5282169.081 5507776.554 5360591.978 5386346.899 6023450.449 5623712.058 5785194.125 5857750.871 5932738.787 16:0-18:1 D5 PG 334202.241 314364.2232 264590.9045 336610.2925 389547.3543 392530.3496 356556.7417 398735.1587 361358.4302 416280.5897 2888285.669 2948145.612 3048333.203 2820392.7 2984824.663 2905184.124 2849100.302 2905799.152 2924446.581 2822523.888 6653575.116 6696156.018 6689917.376 6506645.717 6521680.822 6546802.207 6961217.681 6528357.322 6665078.037 6389030.148 17234101.87 17153373.6 16816411.41 16786949.51 17340573.24 16401684.53 16598707.03 17305998.32 17026395.91 17292908.95 40149141.63 36848324.82 33662311 34971297.24 32600511.8 28490066.38 28799973.32 27501173.13 31792775.48 27423396.24 118601307.1 114638994.7 112043562.6 115257216.3 118087419.7 113883602.9 113171421.6 107539067.8 112635182.4 112583818.6 C18(plasm)-18:1(d9) PC 80700.71536 82587.68022 83473.4075 78827.41858 82313.17218 83957.1022 83403.39185 88502.1553 90179.05522 96406.33215 13619309.15 13541537.31 13538842.39 14002597.76 13432645.68 13580339.85 13123270.65 12765214.1 12526145.16 13056512.54 26771573.76 26446344.81 26317406.77 27010663 26955502.17 25890281.01 26122332.03 25775543.95 25949051.69 26410994.84 61074186.81 59185850.42 57464244 59176780.83 58986738.39 59004640.64 54774047.48 57596009.15 56626290.04 56504278.34 112498010.3 105252947.4 101412807 97830781.34 102709287.4 89392024.06 90407402.93 92260011.96 97814422.48 89816010.76 224626322 219457623.6 225221504.4 226209597.5 229775440 222010042.7 220211028.5 222729608.3 227098890.9 223372234 C12 Lactosyl(β) Ceramide 0 115.5538198 103.4118023 0 0 0 0 112.6855812 301.5298362 821.7275475 14517.36119 14449.39655 13086.67133 12841.2742 11829.70026 12167.41388 12063.37417 10894.99019 7453.030483 9432.014399 31335.34164 29098.30196 30105.48605 30323.65541 31717.88065 29360.39308 28265.45802 27371.88521 25580.22574 20689.35944 70832.94483 66734.91082 62240.62726 57407.69812 68205.94858 64099.52896 61499.03379 58488.79233 60378.3337 55007.27031 122049.2187 122669.9933 107799.7894 112543.8936 106172.973 91955.50889 86917.30606 89013.86465 110167.5649 87666.15821 256145.2275 237365.2189 230426.2478 237768.4249 240789.5824 231742.7866 217992.6177 211508.5432 211619.9821 195531.9853 15:0-18:1-15:0 D5 TG 126617.5332 62845.15182 57055.17426 72795.64983 42144.14987 180139.6489 71295.63477 91539.38525 89377.02763 41346.9065 220877.8338 251584.9492 175492.0773 194675.7851 221680.7649 217428.4795 199972.6701 130129.2792 218745.2838 221404.1436 375361.1207 336407.0356 341120.396 413781.6606 353322.373 401707.6025 357219.9646 401639.125 369697.4304 339328.7641 738243.5507 628141.9356 659783.3453 661399.5032 613174.4525 591169.5078 662592.5922 679064.5678 692363.8235 656844.0418 1174126.87 1162598.06 1099294.316 1152946.342 1205731.785 1117849.604 1189515.174 1194856.06 1204070.368 1107149.93 2014636.502 2035181.897 2120016.585 2271322.075 2081265.754 1965792.116 2052498.695 2145393.537 2257684.386 2116388.897 16:0-18:0-16:0 D5 TG |19:0-12:0-19:0 D5 TG 13428.49294 16150.68895 23755.58943 37269.95007 26278.61722 94460.53249 106587.4855 265869.115 332417.4239 469350.1993 7746907.861 7529062.664 7072929.612 7256479.604 6973179.98 7484588.591 7115948.254 7100049.224 7387969.537 6527245.872 15487579.31 16309413.58 16000710.55 16859260.24 15827966.21 15480636.79 16202583.02 14895726.41 16012538.32 15527697.89 36809644.71 36731450.83 37055826.52 34167416.13 37460054.21 37480068.04 36822592.37 36278191.87 35166098.2 35945212.47 71252900.97 65032969.24 59706273.66 62950997.79 58958810.8 59612267.99 59475020.01 59655087.84 63658475.29 59980137.05 135157614.1 136046883.6 140173156.4 142289227.5 138669421 134171684.8 128110805.5 137177322.6 131643625.5 141832487.1 15:0-18:1-d7-PI 104716.1971 132178.6209 128055.7342 103536.4217 116610.2245 109701.7867 107094.4578 105218.4446 108404.8141 99278.88414 729923.2999 703566.8679 690667.6098 645855.7949 702623.6449 682945.3852 660985.3997 665190.2561 680668.4564 665057.1882 1409737.215 1472835.904 1330344.703 1463090.137 1451867.648 1251974.858 1393175.437 1244984.157 1389193.808 1434987.186 3119076.975 3068765.866 3064841.029 3104075.285 3094310.094 3045141.97 3120058.856 2843143.599 3111023.591 2930818.062 5729096.971 5568966.39 4942895.316 4638541.491 4358039.053 4393990.024 3944541.372 4289964.184 4959934.028 4031455.857 10407024.53 10123704.75 11011999.32 10492686.03 10235940.98 10129046.08 10032773 9918225.909 10388316.71 10556333.55 17:0-17:1-17:0 D5 TG 1416398.538 1534797.046 1622180.839 1543016.554 1354899.44 1467313.186 1833283.488 1470209.813 1647009.182 1628978.284 12809432.89 13388685.18 12835191.41 12174796.13 13051898.17 12622026.56 13553285.98 12367071.91 12875786.02 12379721.21 26581637.08 27110071.02 27038926.37 28214343.65 25847520.21 28206656.45 28207496.51 28529809.52 29108221.08 28529527.95 62998539.25 61485820.95 61908172.91 63843736.71 59398115.52 60453006.84 64661727.52 63107759.18 62772551.66 60886267.32 117974867.3 111795939.2 101801598 106243306.6 101844200.8 101585266 99261263.03 93735989.43 107040281.2 97584653.58 245738687.2 227456577.3 228591886.9 245515836.3 228983860.2 247916619.3 236592136.1 232662842.4 238017695.1 248449914.5 20:4-18:2-20:4 D5 TG 1016181.411 1045565.112 974075.1684 1095707.771 1178741.953 1255674.362 1462705.1 1508161.614 1752045.363 1903835.217 5316679.812 5484524.654 5386092.328 5355347.038 5628660.06 6224355.712 5959652.338 6095900.664 6193290.45 6254488.353 13146473.39 13059121.45 13037903.58 12683409.81 12809135.67 14002111.2 13947313.71 13620128.77 14504194.42 15069079.15 29124271.09 28966245 27710770.83 28286779.77 28570773.81 31051284.7 29279121.26 31693295.14 32357551.59 30634540.56 52937890.98 51766359.52 47481082 47809749.61 49652591.34 46967732.73 46621475.47 44428398.88 49609614.69 48673302.32 134111228.7 128679365.5 131252369.2 130660755.3 123903939.2 142573935.6 135807508.2 129406903.2 139303778.1 141573183.2 20:2-18:3-20:2 D5 TG 540291.539 648814.5227 456393.5559 627315.6847 634822.1173 608223.7825 435011.2442 581935.7719 470426.3393 529661.7266 6033813.733 6038792.396 5794173.498 5655939.111 5931357.397 6254139.117 6077977.719 5446173.215 5610862.799 5687903.536 12433092.01 12168308.24 12486117.69 12242565.25 12353853.13 12510964.86 13441910.16 12422257.35 12676634.87 12472479.42 27375159.6 25340227.51 25309981.13 28012387.62 29379673.73 25238719.68 26845516.52 26772959.43 28438346.06 26970328.88 49775123.03 46740923.84 43963397.03 44335098.29 44841318.09 43517967.46 44105967.84 44260258.65 45556497.59 43698374.98 107598401.6 106051724.9 102032093.6 109382005.6 102357472.2 109757294.9 101854192.9 102929945.8 110336331.5 108766171.2 20:5-22:6-20:5 D5 TG 7979.998278 5227.896462 3025.044153 2353.151476 4451.211703 8237.172805 3661.320204 8024.10199 16984.17305 22460.88512 4002572.733 4101275.371 4105807.815 3787570.429 4059183.062 4221289.459 4284473.832 4130593.173 4052859.644 4026481.039 8725310.713 8694699.514 8172233.062 8773164.447 9370650.578 9340299.734 9845158.261 9727635.614 9208284.765 10002124.71 21158206.66 19776800.28 20280312.54 20336819.13 23145354.85 21942118.34 21483881.31 21913094.68 21851116.67 21578424.94 40440328.82 38058329.09 36382202.02 36276533.2 34199402.61 34995962.47 33605770.25 34582192.35 35570758.63 35786194.84 90229744.1 91142410.74 89588287.55 88093101.93 95452003.28 100293093.7 91874848.69 95181468.32 98143096.43 95609850.02 20:0-20:1-20:0 D5 TG 612998.2042 633344.5682 662515.5015 628246.979 670858.6481 676555.9642 743595.2831 756232.8045 823824.1916 810300.8483 5779707.573 5602377.91 5565378.77 5481876.743 5662067.646 5778335.914 5745885.542 5721406.558 5512029.036 5247656.924 12661321.18 12884117.03 12613669.93 12484850.6 13769178.34 13228798.22 12765549.03 13252737.01 12779845.33 12975426.59 36957929.61 36744378.13 34564562.22 34971307.81 35542356.53 35726450.27 36354209.49 35148747.9 35640862.39 33704810.33 67726423.62 64695844.34 59501028.35 60672577.47 62538294.39 59218932.92 58624552.27 53899197.98 57339626.99 56358123.63 137557956 134017476.7 136714753.8 142336292.5 143184173.7 140277135.5 132371318.1 138185130.5 124247196.3 139217719 14:0 Cardiolipin (ammonium salt) 15968741.78 16313612.54 16046874.9 15152420.12 16199544.19 15416415.21 16225371.11 16268555.28 15982446.21 15725163.97 101948685.1 101848525.9 98118638.78 96698617.06 98300798.75 95347243.34 97762668.61 91626355.32 88299712.84 87861918.5 201357344.5 201413314.7 198616826.6 195575151.3 196132139.4 198412286 194544787.1 188240721.4 189839116.8 190746704.8 462192293.5 464022401.7 452788497.4 462201532.3 457884708 465843876.9 443719841.4 453738739.2 450932021.6 446899196.5 870562121.8 840679169.6 797200007.4 789280952 767163902.9 702637068.4 700211344.9 692644938.1 758900859.8 689291281.2 1512321735 1431130687 1485039193 1493502570 1491560282 1518202518 1437154201 1410415592 1424331723 1470794517 14:1(3)-15:1 CA 1917309.929 2011896.925 2002178.641 1739352.409 1981475.836 2030605.676 2016636.745 1999296.013 1997955.596 1929054.388 12334521.42 12857477.39 12523899.39 12532778.02 12744371.02 12744744.06 12822259.35 12274039.81 11772407.51 11618604.8 33765193.8 34239332.09 33359837.03 34505954.93 34128954.59 34026463.25 34095165.09 33802393.61 33631977.69 34145407.49 113067724.6 113208419.9 109367441.3 112597024.4 112922206.7 112457670.3 105591958.7 110986342.2 109420101.7 110897546.6 243645880.5 224570485.2 212024481.2 214791023.8 211054029.4 195361945.1 185779750.3 182312625.5 202286665.1 183497888.2 569131694.1 582998993.8 546892259.6 561178342.5 551389689 555812245.7 548835451.2 538569290.2 551892861.2 562747471 15:0(3)-16:1 CA 4611447.752 5237820.54 4727679.413 3346673.944 4468865.827 4713318.045 4597103.454 4230941.686 4423126.555 4534300.177 4961468.407 5715131.808 5891479.182 5451972.008 6376038.868 6504699.628 6326518.583 6005204.515 6186297.185 6156925.273 30089567.4 30934325.67 30689233.19 31546946.52 32552044.82 33673939.3 34370448.13 33005659.44 32685592.42 32036960.67 134641635.8 133485376.9 133723767.7 137550530.2 137281848.3 140373647.6 132500612.9 134644134.1 140171507.6 135364339.6 344475796 324442599 309792067.1 300305614 293128423.7 269809370.5 264604682.8 258456461.2 289659381.8 259428720.4 867587239.3 843648367.6 820743119.2 834751892 813504572.1 840025544.3 791670635.5 784227878.2 826973992.8 800905982.8 22:1(3)-14:1 CA 29619844.19 29444194.6 29322058.86 23049580.83 28989387.44 28380002.82 27980107.86 27870915.18 27817866.34 27882875.68 45417281.61 45136555.39 43573173.22 42186843.04 44213716.53 43547662.36 44989155.21 42543540.66 41649661.38 40229926.14 103473059.4 100349055.8 100140475 100801916.9 101751333.5 105009826.8 100396865.2 100716257.2 101415991 99750080.89 292347853.3 289905821.3 278507615.5 282327560.8 293382329.4 292155804.4 274775644.6 280629686.9 283129860.9 283373899.5 624011454.3 593696353.2 539732726.2 559608622.2 532674590.4 488625304.1 485617945.1 469388234.9 529841031.7 466745641.6 1354350560 1320519529 1297075595 1314484939 1321082461 1328824994 1245186403 1285558819 1266972403 1274626962 24:1(3)-14:1 CA 41797976.07 42294523.82 41341533.96 32125123.84 41006246.44 40587436.07 39812768.62 39850147.43 39837483.63 39745414.42 39676170.38 39109811.65 37943572.71 35181114.54 38148190.44 37399505.62 38791858.53 36625597.06 35773931.87 34758250.72 77952923.46 75927065.47 74424704.89 74260258.03 74694070.84 76444900.43 73752900.97 73090107.11 73226543.85 71594048.64 206436178.3 205912838.4 198081309.9 201408640.2 206320986.2 207641513.7 193007655.1 201822563.5 198443688.1 195678964.3 463540359.3 430885916.6 397741447.8 411718304.9 390989072.5 358059009 353408927.1 347381618.6 389250126.6 343140730.4 1093908321 1062531039 1046154927 1063270340 1062249263 1048300843 1005685326 1036552398 1007704897 1023681041 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ExactMass Adduct quantitated m/z retention_times Label Charge 18:1-d7 MG 363.337 M+H 364.3434948 2.234466667 STD14 1 cholesterol-d7 393.399 M+H-H2O 376.3950171 6.518266667 STD19 1 C12 Ceramide 481.45 M+H 482.4567258 5.494066667 STD24 1 18:1-d7 Lyso PE 486.345 M+H 487.3525123 1.513666667 STD6 1 18:1-d7 Lyso PC 528.392 M+H 529.3988886 1.406016667 STD2 1 C15 Ceramide-d7 (d18:1-d7/15:0) 530.54 M+H 531.5476425 8.034433333 STD13 1 1,3-16:0 D5 DG 573.54 M+H 574.5446522 14.02371667 STD23 1 15:0-18:1-d7 DG 587.551 M+H 588.5582419 13.2858 STD15 1 1,3-17:0 D5 DG 601.57 M+H 602.5760542 14.73778333 STD18|STD23 1 C12 Glucosyl(β) Ceramide 643.5 M+H 644.5096885 4.483566667 STD24 1 1,3-19:0 D5 DG 657.63 M+H 658.638798 15.71638333 STD23 1 C25 Ceramide 663.65 M+H 664.6599797 15.6389 STD24 1 1,3-20:4 D5 DG 669.54 M+H 670.5451896 9.202116667 STD23 1 1,3-20:2 D5 DG 677.6 M+H 678.6078071 14.38926667 STD23 1 1,3-20:0 D5 DG 685.66 M+NH4 703.6962122 16.11883333 STD23 1 15:0-18:1-d7-PE 710.559 M+H 711.5662573 8.56045 STD5 1 18:1-d9 SM 737.64 M+H 738.6464297 6.8833 STD12 1 C18(plasm)-18:1(d9) PE 738.62 M+H 739.6304664 13.89046667 STD7 1 15:0-18:1-d7-PC 752.606 M+H 753.6134497 7.926483333 STD1 1 14:0-16:1-14:0 D5 TG 753.689 M+Na 776.6777459 16.19116667 STD22 1 15:0-18:1-d7-PG 763.536 M+H 764.541028 6.57225 STD8 1 16:0-18:1 D5 PG 770.583 M+H 771.590371 7.53945 STD9 1 C18(plasm)-18:1(d9) PC 780.67 M+H 781.6782313 13.10973333 STD3 1 C12 Lactosyl(β) Ceramide 805.56 M+Na 828.5442712 3.947933333 STD24 1 15:0-18:1-15:0 D5 TG 809.752 M+Na 832.7422247 16.8285 STD22 1 16:0-18:0-16:0 D5 TG |19:0-12:0-19:0 D5 TG 839.799 M+NH4 857.8316671 17.4053 STD22 1 15:0-18:1-d7-PI 846.596 M+H 847.6025309 6.245666667 STD4 1 17:0-17:1-17:0 D5 TG 851.799 2M+Na 1726.585936 17.25915 STD17|STD22 1 20:4-18:2-20:4 D5 TG 931.7672 M+Na 954.7564492 16.1556 STD22 1 20:2-18:3-20:2 D5 TG 937.8142 M+K 976.7773405 16.73255 STD22 1 20:5-22:6-20:5 D5 TG 975.7359 M+K 1014.698832 15.37771667 STD22 1 20:0-20:1-20:0 D5 TG 977.94 M+Na 1000.929436 18.2825 STD22 1 14:0 Cardiolipin (ammonium salt) 1240.847 M+H 1241.854392 15.58415 STD11 1 14:1(3)-15:1 CA 1246.8 M+NH4 1264.834746 14.65816667 STD21 1 15:0(3)-16:1 CA 1308.91 M+Na 1331.898411 16.14288333 STD21 1 22:1(3)-14:1 CA 1569.16 M+H 1570.168406 18.01925 STD21 1 24:1(3)-14:1 CA 1653.25 M+NH4 1671.288564 18.66863333 STD21 1 METABOLITES_END #END