#METABOLOMICS WORKBENCH Carol_Glez_20250117_031150 DATATRACK_ID:5536 STUDY_ID:ST003672 ANALYSIS_ID:AN006030 PROJECT_ID:PR002277 VERSION 1 CREATED_ON January 17, 2025, 9:57 am #PROJECT PR:PROJECT_TITLE Advanced Lipidomics Using UHPLC-ESI-QTOF-MS/MS Reveals Novel Lipids in PR:PROJECT_TITLE Hibernating Syrian Hamsters PR:PROJECT_SUMMARY Mammalian hibernation offers a unique model for exploring neuroprotective PR:PROJECT_SUMMARY mechanisms relevant to neurodegenerative diseases. In this study, we employed PR:PROJECT_SUMMARY untargeted lipidomics with iterative tandem mass spectrometry (MS/MS) to profile PR:PROJECT_SUMMARY the brain lipidome of Syrian hamsters across different hibernation stages: late PR:PROJECT_SUMMARY torpor, arousal, and euthermia (control). Previously, a lipid species identified PR:PROJECT_SUMMARY as methyl-PA(16:0/0:0) showed a significant increase during torpor, but its PR:PROJECT_SUMMARY precise structure was unresolved due to technological constraints. Leveraging PR:PROJECT_SUMMARY iterative MS/MS and advanced lipid annotation tools (LipidAnnotator and PR:PROJECT_SUMMARY MS-DIAL), we accurately annotated 377 lipid species, including the PR:PROJECT_SUMMARY re-identification of methyl-PA(16:0/0:0) as methylated lysophosphatidic acid PR:PROJECT_SUMMARY (PMeOH 16:0/0:0). This reannotation led to the discovery of two additional PR:PROJECT_SUMMARY lipids during torpor: PMeOH 18:0/0:0 and PMeOH 18:1/0:0. Verification involved PR:PROJECT_SUMMARY manual inspection of MS/MS spectra and Kendrick Mass Defect plots. The lipid PR:PROJECT_SUMMARY alterations observed during torpor suggest biochemical adaptations to maintain PR:PROJECT_SUMMARY membrane fluidity and protect against oxidative stress under hypothermic PR:PROJECT_SUMMARY conditions. Elevated levels of PMeOH lipids and their lyso-forms may play roles PR:PROJECT_SUMMARY in cell survival signalling. Additionally, a decrease in phosphatidic acid PR:PROJECT_SUMMARY species and an increase in diacylglycerol species imply a metabolic shift PR:PROJECT_SUMMARY favouring diacylglycerol production, potentially activating protein kinase C PR:PROJECT_SUMMARY signalling pathways. The increased levels of monogalactosyl diglyceride lipids PR:PROJECT_SUMMARY during torpor suggest a role in neuroprotection by enhancing oligodendrocyte PR:PROJECT_SUMMARY function and myelination. Our comprehensive lipidomic profiling provides PR:PROJECT_SUMMARY detailed insights into lipid dynamics associated with hibernation and PR:PROJECT_SUMMARY underscores the potential of advanced MS/MS methodologies in lipidomics for PR:PROJECT_SUMMARY developing therapeutic strategies against neurodegenerative diseases. PR:INSTITUTE Universidad CEU San Pablo PR:DEPARTMENT Centro de MEtabolómica y Bioanálisis (CEMBIO) PR:LAST_NAME Gonzalez-Riano PR:FIRST_NAME Carolina PR:ADDRESS Facultad de Farmacia, Universidad CEU San Pablo, Campus Monteprincipe, Boadilla PR:ADDRESS del Monte, Boadilla del Monte, Madrid, 28668, Spain PR:EMAIL car.gonzalez@ceindo.ceu.es PR:PHONE 00 34 91 3724753 PR:FUNDING_SOURCE This work was supported by Grant PID2021-122490NB-I00 funded by PR:FUNDING_SOURCE MCIN/AEI/10.13039/501100011033 and by ERDF A way of making Europe (CGR and CB) PR:FUNDING_SOURCE and COST Action 19105-EpiLipidNET (CGR). #STUDY ST:STUDY_TITLE Advanced Lipidomics Using UHPLC-ESI-QTOF-MS/MS Reveals Novel Lipids in ST:STUDY_TITLE Hibernating Syrian Hamsters ST:STUDY_SUMMARY Mammalian hibernation offers a unique model for exploring neuroprotective ST:STUDY_SUMMARY mechanisms relevant to neurodegenerative diseases. In this study, we employed ST:STUDY_SUMMARY untargeted lipidomics with iterative tandem mass spectrometry (MS/MS) to profile ST:STUDY_SUMMARY the brain lipidome of Syrian hamsters across different hibernation stages: late ST:STUDY_SUMMARY torpor, arousal, and euthermia (control). Previously, a lipid species identified ST:STUDY_SUMMARY as methyl-PA(16:0/0:0) showed a significant increase during torpor, but its ST:STUDY_SUMMARY precise structure was unresolved due to technological constraints. Leveraging ST:STUDY_SUMMARY iterative MS/MS and advanced lipid annotation tools (LipidAnnotator and ST:STUDY_SUMMARY MS-DIAL), we accurately annotated 377 lipid species, including the ST:STUDY_SUMMARY re-identification of methyl-PA(16:0/0:0) as methylated lysophosphatidic acid ST:STUDY_SUMMARY (PMeOH 16:0/0:0). This reannotation led to the discovery of two additional ST:STUDY_SUMMARY lipids during torpor: PMeOH 18:0/0:0 and PMeOH 18:1/0:0. Verification involved ST:STUDY_SUMMARY manual inspection of MS/MS spectra and Kendrick Mass Defect plots. The lipid ST:STUDY_SUMMARY alterations observed during torpor suggest biochemical adaptations to maintain ST:STUDY_SUMMARY membrane fluidity and protect against oxidative stress under hypothermic ST:STUDY_SUMMARY conditions. Elevated levels of PMeOH lipids and their lyso-forms may play roles ST:STUDY_SUMMARY in cell survival signalling. Additionally, a decrease in phosphatidic acid ST:STUDY_SUMMARY species and an increase in diacylglycerol species imply a metabolic shift ST:STUDY_SUMMARY favouring diacylglycerol production, potentially activating protein kinase C ST:STUDY_SUMMARY signalling pathways. The increased levels of monogalactosyl diglyceride lipids ST:STUDY_SUMMARY during torpor suggest a role in neuroprotection by enhancing oligodendrocyte ST:STUDY_SUMMARY function and myelination. Our comprehensive lipidomic profiling provides ST:STUDY_SUMMARY detailed insights into lipid dynamics associated with hibernation and ST:STUDY_SUMMARY underscores the potential of advanced MS/MS methodologies in lipidomics for ST:STUDY_SUMMARY developing therapeutic strategies against neurodegenerative diseases. ST:INSTITUTE Universidad CEU San Pablo ST:DEPARTMENT Centro de Metabolómica y Bioanálisis (CEMBIO) ST:LAST_NAME González ST:FIRST_NAME Carolina ST:ADDRESS km 0, Universidad CEU-San Pablo Urbanización Montepríncipe. M-501 ST:EMAIL carolina.gonzalezriano@ceu.es ST:PHONE 646251045 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mesocricetus auratus SU:TAXONOMY_ID 10036 SU:AGE_OR_AGE_RANGE 3 month old Syrian hamsters (M. auratus) SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Janvier Laboratories (Le Genest-Saint-Isle, France) #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 - A1 Sample source:brain | Hibernation stage:Arousal RAW_FILE_NAME=A1 SUBJECT_SAMPLE_FACTORS - A3 Sample source:brain | Hibernation stage:Arousal RAW_FILE_NAME=A3 SUBJECT_SAMPLE_FACTORS - A6 Sample source:brain | Hibernation stage:Arousal RAW_FILE_NAME=A6 SUBJECT_SAMPLE_FACTORS - A11 Sample source:brain | Hibernation stage:Arousal RAW_FILE_NAME=A11 SUBJECT_SAMPLE_FACTORS - A12 Sample source:brain | Hibernation stage:Arousal RAW_FILE_NAME=A12 SUBJECT_SAMPLE_FACTORS - C1 Sample source:brain | Hibernation stage:control RAW_FILE_NAME=C1 SUBJECT_SAMPLE_FACTORS - C2 Sample source:brain | Hibernation stage:control RAW_FILE_NAME=C2 SUBJECT_SAMPLE_FACTORS - C3 Sample source:brain | Hibernation stage:control RAW_FILE_NAME=C3 SUBJECT_SAMPLE_FACTORS - C4 Sample source:brain | Hibernation stage:control RAW_FILE_NAME=C4 SUBJECT_SAMPLE_FACTORS - C5 Sample source:brain | Hibernation stage:control RAW_FILE_NAME=C5 SUBJECT_SAMPLE_FACTORS - T2 Sample source:brain | Hibernation stage:Torpor RAW_FILE_NAME=T2 SUBJECT_SAMPLE_FACTORS - T4 Sample source:brain | Hibernation stage:Torpor RAW_FILE_NAME=T4 SUBJECT_SAMPLE_FACTORS - T5 Sample source:brain | Hibernation stage:Torpor RAW_FILE_NAME=T5 SUBJECT_SAMPLE_FACTORS - T10 Sample source:brain | Hibernation stage:Torpor RAW_FILE_NAME=T10 SUBJECT_SAMPLE_FACTORS - T11 Sample source:brain | Hibernation stage:Torpor RAW_FILE_NAME=T11 SUBJECT_SAMPLE_FACTORS - QC1 Sample source:brain | Hibernation stage:Quality Control RAW_FILE_NAME=QC1 SUBJECT_SAMPLE_FACTORS - QC2 Sample source:brain | Hibernation stage:Quality Control RAW_FILE_NAME=QC2 SUBJECT_SAMPLE_FACTORS - QC3 Sample source:brain | Hibernation stage:Quality Control RAW_FILE_NAME=QC3 SUBJECT_SAMPLE_FACTORS - QC4 Sample source:brain | Hibernation stage:Quality Control RAW_FILE_NAME=QC4 #COLLECTION CO:COLLECTION_SUMMARY All experimental procedures were carried out at the animal facility of San Pablo CO:COLLECTION_SUMMARY CEU University of Madrid (SVACEU. USP, registration no. ES 28022 0000015) and CO:COLLECTION_SUMMARY were approved by the Institutional Animal Experiment Ethics Committee. A total CO:COLLECTION_SUMMARY of 15 male, 3-month-old Syrian hamsters (M. auratus) were purchased from Janvier CO:COLLECTION_SUMMARY Laboratories (Le Genest-Saint-Isle, France). The animals had free access to food CO:COLLECTION_SUMMARY and water and were kept at 23 °C with an 8 h/16 h light/dark cycle for a 4 to CO:COLLECTION_SUMMARY 6-week acclimatization period in our animal facility. As previously described, CO:COLLECTION_SUMMARY to obtain arousal and torpor experimental groups, some animals were transferred CO:COLLECTION_SUMMARY to a specialized chamber that allowed for the control of temperature and CO:COLLECTION_SUMMARY photoperiod, two essential factors that affect hibernation. This chamber CO:COLLECTION_SUMMARY (developed by Tiselius) was designed with six individual cages to induce CO:COLLECTION_SUMMARY hibernation, based on previous studies. The chamber enabled the gradual CO:COLLECTION_SUMMARY reduction of temperature (via LM35 sensors), controlled illumination (adjustable CO:COLLECTION_SUMMARY RGB LEDs for intensity and color), and monitoring of the hamsters by measuring CO:COLLECTION_SUMMARY general locomotor activity with a passive infrared sensor mounted on top of each CO:COLLECTION_SUMMARY cage. All recorded data were saved on a notebook computer to distinguish between CO:COLLECTION_SUMMARY torpor and arousal phases during the hibernation cycle using the software CO:COLLECTION_SUMMARY program Fastwinter 1.9 (developed by Tiselius s.l.). The time at which animals CO:COLLECTION_SUMMARY exhibited periods of inactivity lasting 24 hours was considered the starting CO:COLLECTION_SUMMARY point for torpor. The status of the animals was confirmed by body temperature CO:COLLECTION_SUMMARY measurements (via an infrared thermometer). Since torpor bout durations are CO:COLLECTION_SUMMARY irregular at the beginning of hibernation, we classified animals as torpid only CO:COLLECTION_SUMMARY when they had completed three full bouts of torpor before being sacrificed. All CO:COLLECTION_SUMMARY animals were euthanized by decapitation. Brains were then removed and CO:COLLECTION_SUMMARY immediately transferred to a recipient containing liquid nitrogen to freeze the CO:COLLECTION_SUMMARY tissues. Aroused animals were awakened by gentle handling with a thermal CO:COLLECTION_SUMMARY blanket, a process taking 45−50 minutes for the hamsters to reach at least 35 CO:COLLECTION_SUMMARY °C (measured multiple times with an infrared thermometer pointed at the CO:COLLECTION_SUMMARY hamster’s head). Syrian hamsters were thus compared at three stages: control CO:COLLECTION_SUMMARY or euthermic (n = 5), torpor (n = 5), and arousal (n = 5). CO:SAMPLE_TYPE Brain #TREATMENT TR:TREATMENT_SUMMARY All experimental procedures were carried out at the animal facility of San Pablo TR:TREATMENT_SUMMARY CEU University of Madrid (SVACEU. USP, registration no. ES 28022 0000015) and TR:TREATMENT_SUMMARY were approved by the Institutional Animal Experiment Ethics Committee. A total TR:TREATMENT_SUMMARY of 15 male, 3-month-old Syrian hamsters (M. auratus) were purchased from Janvier TR:TREATMENT_SUMMARY Laboratories (Le Genest-Saint-Isle, France). The animals had free access to food TR:TREATMENT_SUMMARY and water and were kept at 23 °C with an 8 h/16 h light/dark cycle for a 4 to TR:TREATMENT_SUMMARY 6-week acclimatization period in our animal facility. As previously described, TR:TREATMENT_SUMMARY to obtain arousal and torpor experimental groups, some animals were transferred TR:TREATMENT_SUMMARY to a specialized chamber that allowed for the control of temperature and TR:TREATMENT_SUMMARY photoperiod, two essential factors that affect hibernation. This chamber TR:TREATMENT_SUMMARY (developed by Tiselius) was designed with six individual cages to induce TR:TREATMENT_SUMMARY hibernation, based on previous studies. The chamber enabled the gradual TR:TREATMENT_SUMMARY reduction of temperature (via LM35 sensors), controlled illumination (adjustable TR:TREATMENT_SUMMARY RGB LEDs for intensity and color), and monitoring of the hamsters by measuring TR:TREATMENT_SUMMARY general locomotor activity with a passive infrared sensor mounted on top of each TR:TREATMENT_SUMMARY cage. All recorded data were saved on a notebook computer to distinguish between TR:TREATMENT_SUMMARY torpor and arousal phases during the hibernation cycle using the software TR:TREATMENT_SUMMARY program Fastwinter 1.9 (developed by Tiselius s.l.). The time at which animals TR:TREATMENT_SUMMARY exhibited periods of inactivity lasting 24 hours was considered the starting TR:TREATMENT_SUMMARY point for torpor. The status of the animals was confirmed by body temperature TR:TREATMENT_SUMMARY measurements (via an infrared thermometer). Since torpor bout durations are TR:TREATMENT_SUMMARY irregular at the beginning of hibernation, we classified animals as torpid only TR:TREATMENT_SUMMARY when they had completed three full bouts of torpor before being sacrificed. All TR:TREATMENT_SUMMARY animals were euthanized by decapitation. Brains were then removed and TR:TREATMENT_SUMMARY immediately transferred to a recipient containing liquid nitrogen to freeze the TR:TREATMENT_SUMMARY tissues. Aroused animals were awakened by gentle handling with a thermal TR:TREATMENT_SUMMARY blanket, a process taking 45−50 minutes for the hamsters to reach at least 35 TR:TREATMENT_SUMMARY °C (measured multiple times with an infrared thermometer pointed at the TR:TREATMENT_SUMMARY hamster’s head). Syrian hamsters were thus compared at three stages: control TR:TREATMENT_SUMMARY or euthermic (n = 5), torpor (n = 5), and arousal (n = 5). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Following removal of the brains (n = 15), the right hemispheres were isolated, SP:SAMPLEPREP_SUMMARY immediately snap-frozen in liquid nitrogen, and then kept at −80 °C to SP:SAMPLEPREP_SUMMARY prevent any post-mortem metabolic activity. Subsequent sample preparation for SP:SAMPLEPREP_SUMMARY liquid chromatography−mass spectrometry (LC−MS) took place at CEMBIO SP:SAMPLEPREP_SUMMARY (Madrid, Spain) (Gonzalez-Riano et al., 2019). The extraction procedure was SP:SAMPLEPREP_SUMMARY originally developed and validated at CEMBIO for a multi-platform analysis of SP:SAMPLEPREP_SUMMARY lung tissue (Naz et al., 2013), and later extended for use with hippocampal SP:SAMPLEPREP_SUMMARY samples (Gonzalez-Riano et al., 2017, 2021). In this study, an entire right SP:SAMPLEPREP_SUMMARY hemisphere (approximately 300 mg) was employed to minimize variability linked to SP:SAMPLEPREP_SUMMARY brain region selection. To generate the homogenate, cold (−20 °C) SP:SAMPLEPREP_SUMMARY methanol/water (1:1, v/v) was added at a 1:10 ratio of tissue to solvent. Tissue SP:SAMPLEPREP_SUMMARY disruption was achieved using a Tissue-Lyser LT homogenizer (Qiagen, Germany), SP:SAMPLEPREP_SUMMARY ensuring efficient metabolite extraction. Subsequently, 100 μL of the SP:SAMPLEPREP_SUMMARY homogenate was vortexed with 320 μL of methanol for two minutes, followed by SP:SAMPLEPREP_SUMMARY the addition of 80 μL of MTBE to extract nonpolar compounds. The vials were SP:SAMPLEPREP_SUMMARY then sealed immediately and agitated for one hour at room temperature. SP:SAMPLEPREP_SUMMARY Centrifugation of the samples was performed at 4000g for 20 minutes at 20 °C. SP:SAMPLEPREP_SUMMARY For LC−MS measurements, 90 μL of the supernatant was placed into an SP:SAMPLEPREP_SUMMARY ultra-high-performance liquid chromatography−mass spectrometry (UHPLC−MS) SP:SAMPLEPREP_SUMMARY vial with an insert and directly injected into the instrument. Quality control SP:SAMPLEPREP_SUMMARY (QC) samples were prepared by pooling equal aliquots of homogenate from each SP:SAMPLEPREP_SUMMARY sample, followed by the same processing and analytical procedures. All samples, SP:SAMPLEPREP_SUMMARY including QCs, were randomized before any treatment and subsequent analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The Agilent 1290 Infinity II Multisampler system was employed with a multiwash CH:CHROMATOGRAPHY_SUMMARY option, and 1 µL of extracted samples was injected. The multisampler CH:CHROMATOGRAPHY_SUMMARY temperature was maintained at 15 °C to ensure the stability of compounds and CH:CHROMATOGRAPHY_SUMMARY prevent lipid precipitation. For chromatographic separation, an Agilent CH:CHROMATOGRAPHY_SUMMARY InfinityLab Poroshell 120 ECC18 (3.0 × 100 mm, 2.7 µm) (Agilent Technologies) CH:CHROMATOGRAPHY_SUMMARY column and a compatible guard column (Agilent InfinityLab Poroshell 120 ECC18, CH:CHROMATOGRAPHY_SUMMARY 3.0 × 5 mm, 2.7 µm) were employed and held at 50 °C. The chromatography CH:CHROMATOGRAPHY_SUMMARY gradient was initiated at 70% of B at 0–1 min, increased to 86% at 3.5–10 CH:CHROMATOGRAPHY_SUMMARY min, and reached 100% B at 11–17 min. The initial conditions were restored by CH:CHROMATOGRAPHY_SUMMARY minute 17, followed by a 2-minute re-equilibration, resulting in a total running CH:CHROMATOGRAPHY_SUMMARY time of 19 min. The mobile phases for positive and negative ionization modes CH:CHROMATOGRAPHY_SUMMARY comprised (A) 10 mM ammonium acetate, 0.2 mM ammonium fluoride in a 9:1 CH:CHROMATOGRAPHY_SUMMARY water/methanol ratio and (B) 10 mM ammonium acetate, 0.2 mM ammonium fluoride in CH:CHROMATOGRAPHY_SUMMARY a 2:3:5 acetonitrile/methanol/isopropanol ratio. The flow rate was maintained at CH:CHROMATOGRAPHY_SUMMARY 0.6 mL/min. The multisampler's multiwash strategy involved a CH:CHROMATOGRAPHY_SUMMARY methanol:isopropanol (50:50, v/v) mixture with a 15-second wash time and an CH:CHROMATOGRAPHY_SUMMARY aqueous:organic phases (30:70, v/v) mixture to achieve the initial conditions. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um) CH:SOLVENT_A 90% water/10% methanol; 10 mM ammonium acetate; 0.2 mM ammonium fluoride CH:SOLVENT_B 20% acetonitrile/30% methanol/50% isopropanol; 10 mM ammonium acetate; 0.2 mM CH:SOLVENT_B ammonium fluoride CH:FLOW_GRADIENT Started at 70% of B at 0 –1 min, 86% B at 3.5 –10 min, and 100% B at 11–17 CH:FLOW_GRADIENT min CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 50 °C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS 150 V fragmentor, 65 V skimmer, 3500 V capillary voltage, 750 V octopole radio MS:MS_COMMENTS frequency voltage, 10 L/min nebulizer gas flow, 200 °C gas temperature, 50 psi MS:MS_COMMENTS nebulizer gas pressure, 12 L/min sheath gas flow, and 300 °C sheath gas MS:MS_COMMENTS temperature. Data were collected in positive and negative ESI modes in separate MS:MS_COMMENTS runs, operated in full scan mode from 40 to 1700 m/z with a scan rate of 3 MS:MS_COMMENTS spectra/s. A solution consisting of two reference mass compounds was infused MS:MS_COMMENTS throughout the whole analysis: purine (C5H4N4) at m/z 119.0363 and HP-0921 MS:MS_COMMENTS (C18H18O6N3P3F24) at m/z 980.0163 (HP-0921 + acetate). These masses were MS:MS_COMMENTS continuously infused into the system through an Agilent 1260 Iso Pump at a 1 MS:MS_COMMENTS mL/min (split ratio 1:100) to provide a constant mass correction. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples T10 T11 T2 T4 T5 A1 A11 A12 A3 A6 C1 C2 C3 C4 C5 QC1 QC2 QC3 QC4 Factors Sample source:brain | Hibernation stage:Torpor Sample source:brain | Hibernation stage:Torpor Sample source:brain | Hibernation stage:Torpor Sample source:brain | Hibernation stage:Torpor Sample source:brain | Hibernation stage:Torpor Sample source:brain | Hibernation stage:Arousal Sample source:brain | Hibernation stage:Arousal Sample source:brain | Hibernation stage:Arousal Sample source:brain | Hibernation stage:Arousal Sample source:brain | Hibernation stage:Arousal Sample source:brain | Hibernation stage:control Sample source:brain | Hibernation stage:control Sample source:brain | Hibernation stage:control Sample source:brain | Hibernation stage:control Sample source:brain | Hibernation stage:control Sample source:brain | Hibernation stage:Quality Control Sample source:brain | Hibernation stage:Quality Control Sample source:brain | Hibernation stage:Quality Control Sample source:brain | Hibernation stage:Quality Control PMeOH 16:0_16:0 93948 87230 97203 75503 78785 33885 5625 10856 7639 10005 37313 12352 28916 11037 13161 36241 33744 34549 34270 PMeOH 16:0_16:1 5164 5333 6755 10107 6582 2944 905 943 986 735 1271 1178 1045 2028 1011 11254 11341 11841 12334 PMeOH 18:1_16:0 445635 484454 427725 438593 486962 232920 89422 90876 72345 111967 240268 197506 175285 270697 171171 534173 526329 509354 507406 PMeOH 18:1_18:1 135291 186494 182161 134707 156997 98873 63921 66611 46889 61022 89555 45249 75321 83999 42055 149370 149327 145172 149896 PMeOH 16:0_20:3 8261 9026 10766 10540 9711 11944 3407 3181 711 2378 5847 5671 5636 3122 3386 16301 14998 14664 15080 PMeOH 16:0_20:4 12673 14808 15424 14566 12546 10343 11133 10047 10584 12277 9735 8558 7357 8421 8723 87242 85632 84200 83133 PMeOH 18:0_20:4 47124 41350 42634 46700 39531 40575 34901 38168 32043 33260 11246 12272 13563 15451 17911 149909 150524 144418 153410 PMeOH 16:0_22:6 2690 15518 164399 2951 11070 15372 9507 7863 8313 10684 19809 12114 13608 29198 15373 64589 61801 61949 61411 LysoPMeOH 16:0 21506 21967 19062 21431 21964 5961 5105 3970 3883 4831 4802 4708 4770 5001 4872 10922 10591 11824 11727 LysoPMeOH 18:0 21712 20063 27810 21645 28620 16755 6537 4961 5003 5606 12866 10189 10787 9583 10145 11132 12019 11672 11847 LysoPMeOH 18:1 24925 28862 26037 21534 24194 11302 5933 3772 3543 4490 8107 7735 9890 7327 6767 11345 10858 12436 11575 PA 16:1_18:0 18694 34984 52733 33867 24539 92794 94973 93337 88954 88451 86831 91426 81310 115883 90986 2887 2491 2960 1946 PA 16:0_18:0 440129 452409 464020 375345 307126 1377714 1284175 1308070 1197523 1240155.4 1286507 1455932 1415784 1556615 1235481 2478 2201 1967 1745 PA 18:0_18:1 NaN NaN NaN NaN NaN 1668 1402 1633 1236 2990 3537 3639 3868 3110 3514 68453 69273 67842 69190 MGDG 14:0_16:0 59911 51679 58000 56130 63800 26997 26398 37348 12678 23028 37083 45478 46831 43894 35639 126013 125306 120133 124097 MGDG 16:0_16:0 162994 163930 263163 163915 212551 144460 112085 147411 66748 68386 174061 175932 198208 155933 128284 196286 189641 176129 182269 MGDG 16:0_16:1 52632 62623 65262 56470 50734 35978 32779 37206 22708 25290 54199 40791 53263 51787 33300 83501 81157 76988 77937 MGDG 16:0_18:1 271133 335112 333439 393348 355724 169540 116066 237253 161162 121711 226059 276740 221197 247019 241803 360828 364195 351445 348197 MGDG 16:0_20:1 183752 200839 244852 210532 247208 101383 96435 111296 99062 91133 156446 192099 156818 168276 160080 235345 228515 222691 228003 DG 16:1_18:0 228463.3701 296307.1753 389897.6026 283294.2299 417480.5228 240877.5191 204076.889 196504.8278 100567.6089 112188.4945 235131.4041 137176.1468 237908.4419 170400.3233 209949.574 230681.6087 229165 231546 234127 DG 18:0_18:1 183463.9633 240424.8628 284604.9286 192758.2137 252363.7333 156685.3041 140795.3971 163152.4008 95359.08413 104631.1607 194912.7957 163380.4337 155882.4927 151454.5095 185658.7994 179701.872 179542 177489 175701.872 DG 16:0_20:4 131179.3745 199902.1531 93356.99447 189249.6398 128059.8876 500853.9967 534285.0593 357809.7229 266561.181 387810.1421 310250.7469 215878.0942 342902.2832 170400.3233 247812.6924 271754.1528 272534 267432 280142 DG 18:0_20:4 794583.2901 1027944.667 508536.724 1070920.872 707286.3562 2324777.271 1904105.157 1313340.57 1136246.111 1510774.358 1642563.869 1033697.67 1194924.365 1784283.287 1245289.741 1279951.62 1269751.62 1281953.62 1282911.62 DG 18:0_22:6 44895.50362 45550.37301 49447.70844 37629.20882 46430.29017 55077.51524 38086.56176 33882.42242 25126.9645 32469.2762 53430.30518 42300.23728 56168.23199 44633.75396 45985.44963 43407.58681 43479 43201 43189 DG 34:0 43692.96009 44530.4025 54217.00555 45137.91993 60333.49317 66043.71311 43623.74957 38178.55737 35990.89205 33720.73062 43482.03245 41836.64139 44847.12127 35133.62607 42363.7419 45275.5058 450324 449321 451735 DG 42:5 274137.2392 261223.865 264800.5233 274864.6233 252285.0165 274658.4251 260183.4014 250069.3572 249915.6792 251634.3895 256046.3095 282191.4028 259933.6097 274405.4878 267175.2313 263568.3041 261831 260984 263180 PC O-16:0_18:1 153127 354996 288276 128679 380119 426451 276139 272756 175499 218506 541323 274791 546658 419985 282605 360131 359456 350321 351811 PC O-18:1_18:1 82788 124264 123139 63502 122286 142781 91576 102035 52435 76512 152890 105207 152179 118116 100829 123564 124679 116949 119411 Cer 16:2;O2/24:0;O 193502 257195 279160 227847 365350 309301 244602 221178 198534 224253 242762 172217 260047 182542 175647 259907 247747 245115 252156 Cer 18:0;O2/16:0 106034 84265 89020 63494 156580 122239 64614 61591 44201 47120 113605 77204 131719 38149 62625 92363 92786 87711 85906 Cer 18:0;O2/18:0 658219 502330 659034 430417 1211093 672023 581381 462624 230207 297688 838602 790539 1108912 366300 524450 648652 534248 576642 572951 Cer 18:0;O2/21:0 191677 187562 217418 200708 214620 207633 207626 170220 167326 164380 207978 195064 203672 175626 180885 200061 184946 183943 175681 Cer 18:0;O2/21:1 295270 231167 334192 197301 394025 347138 238348 235133 288647 158204 246651 192229 321520 123900 182908 229348 203935 258917 171710 Cer 18:0;O2/22:0 213800 167028 231569 165763 230525 195245 187727 167056 145320 143164 188896 201886 207001 142251 171387 168121 157943 150696 144223 Cer 18:0;O2/22:0;O 251712 211269 299636 157316 369743 276724 214606 189793 115948 130298 371284 296329 428807 193503 219908 263767 253798 241050 233566 Cer 18:0;O2/23:0 104666 80733 106519 87933 97381 94114 30032 25064 83037 78295 92739 100658 94053 77061 85909 88085 83147 79168 76275 Cer 18:0;O2/24:0;O 523083 580683 907120 538338 1366237 799750 471399 522031 351314 398133 906862 604635 1125266 435732 504994 728051 706955 655164 655626 Cer 18:0;O2/24:1 438280 488493 848284 455756 1318159 708811 424510 429859 276817 321275 878959 586303 1022602 359937 415165 688376 605998 579558 579066 Cer 18:0;O2/26:0 48463 44063 51228 48634 47276 49233 47810 44078 43969 43021 48899 49968 48885 42828 45263 45820 47735 45954 45031 Cer 18:1;O2/17:0 277088 355001 326433 261603 720149 421599 244789 243046 220732 197907 527568 288110 623307 149023 235033 405119 404158 386510 384139 Cer 18:1;O2/19:0 490704 425442 557371 377703 927923 633495 392917 352021 280496 272507 628288 484919 828557 234560 337891 522689 496573 485422 473433 Cer 18:1;O2/22:0 190474 176129 371588 130604 437350 297309 169032 160127 91205 112051 380314 245812 441105 170244 184474 233510 239240 230440 216205 Cer 18:1;O2/23:0 361313 247159 287581 258549 411103 341674 275632 236173 224016 188939 261055 294723 329404 152876 200436 244518 199737 211452 188583 Cer 18:1;O2/24:0 647977 438571 598384 472951 770376 574665 462586 430687 336983 310239 362795 455861 401347 244295 327890 344048 301060 298669 271699 Cer 18:1;O2/26:0 162059 134954 156082 125269 167933 169240 127621 138196 101584 102037 162338 135664 171632 113172 126817 156069 152318 146011 145945 Cer 18:2;O2/26:0 587394 601069 630471 438111 811229 731706 517644 512338 295911 372227 658441 530895 756983 513243 427260 599163 565907 557239 544578 Cer 18:1;O2_24:2 616596 1470923 1017994 797761 1698341 1502820 1076509 1075481 772759 1049416 1628718 712411 1547067 1075287 777996 1428888 1452856 1467883 1524584 Cer 18:2;O2/23:0 448681 502348 659190 439712 951527 787358 399471 395476 274999 353083 763615 459721 873566 334871 390414 494835 618088 617830 606535 Cer 18:2;O2/19:0 39355 99407 93235 49109 192459 144184 65649 62491 45832 62650 192399 55814 189317 67292 56937 119725 103969 115304 113434 Cer 20:0;O2/26:0;O 101340 108997 111817 120330 108186 69734 116427 105064 112586 105268 107026 105355 103590 107089 106346 113444 110102 103637 105423 Cer 38:0;O3 179315 157765 218099 134834 284033 205832 164215 137638 99178 99992 238690 194207 274188 118157 146376 183638 175313 169263 167772 Cer 41:3;O2 55913 63048 77832 49725 115965 101427 57119 60333 53670 60357 91000 46324 109303 51170 46525 71786 75549 68213 78319 Cer 45:0;O3 64399 62562 62102 72951 65217 63409 76334 60533 70815 199811 64303 64080 64081 61419 58554 33036 67188 64411 60174 Cer 47:0;O3 99258 99801 102203 101311 97308 95819 108162 96982 101617 97964 98149 100025 96582 95640 98622 101436 103896 98538 96657 Cer 48:0;O3 143915 145213 148641 148372 138466 129997 147951 137709 145490 137140 143198 149889 135140 138583 145242 146462 146877 139819 140113 HexCer 18:0;O2/20:0 1376153 944414 1459936 418805 1075550 1495571 873392 973995 307107 461950 1166173 1238003 1542505 872733 760591 970050 908774 859964 861209 HexCer 18:0;O2/24:0 1317497 634106 1250960 471879 1016877 1162782 800694 947851 365767 402876 721670 1062557 1060350 599976 642593 673247 551428 492719 459231 HexCer 18:1;O2/24:0 2729796 2241090 3327763 1021130 2803373 3810454 1728997 2435257 723451 1154945 3749164 2977022 4480466 2450411 1983617 2692218 2634221 2614545 2521393 HexCer 18:1;O2/22:0 1005909 803842 1166718 362356 1028120 1379497 586930 745046 242079 358548 1350946 958349 1555967 752936 704353 955715 910415 896689 876082 HexCer 18:1;O2/23:0 604405 496692 791022 506641 770743 891712 506305 477349 298182 453553 683837 735494 856296 456083 510417 618991 572583 544536 531863 HexCer 18:1;O2/26:0 371061 217606 387479 161939 340648 393969 225141 289167 115527 136848 297915 312332 386537 214450 217848 239537 217447 204426 194698 HexCer 18:2;O2/22:0 888941 942164 1289229 624786 1264295 1526045 805669 847682 463845 632296 1320847 1063333 1501531 889094 840047 1098899 1053349 983453 985096 HexCer 18:2;O2/23:0 278698 328250 377913 192884 380136 472287 249779 258691 137240 198337 479269 331324 475513 288916 290041 359477 357301 335277 335609 HexCer 18:2;O2/26:0 244836 139667 246395 119977 234990 249832 160553 209287 101119 106826 191440 213140 245599 155452 159219 161001 143010 136901 134900 HexCer 18:2;O2/18:0 27433 75973 45729 17405 70546 69645 49483 53448 18678 47460 94495 54747 111520 101188 45524 67257 65439 50261 62015 PC O-18:0_18:0 1110211 133256 1105140 218720 689729 1068279 112293 729257 132319 96027 767422 964841 1035606 114082 128671 659633 595038 77112 74146 Cer 18:2;O2/21:0 152524 161195 197289 153848 302136 209802 146126 134294 116142 120144 213441 144529 229316 101638 129062 186236 180090 175230 179380 Cer 18:1;O2/14:0 70849 121184 146247 75402 267391 182905 61857 75694 57086 70942 167338 63261 191582 50111 64130 132964 129911 128240 130324 FA 15:0 39509 172345 132099 71462 127822 128208 143479 99279 108364 146027 115842 120879 113143 91841 124949 47126 44804 47444 45932 FA 15:1 24313 60311 61991 32338 60402 46847 49941 35467 38690 46271 55519 41404 43989 36865 41373 30927 31173 30171 28923 FA 16:1 445502 2325714 2682523 614369 2737073 4154833 2298176 1407664 1139544 1275117 1711269 558957 1536853 1419952 883239 1854670 1856533 1837600 1850023 FA 17:1 78865 273984 2186192 102897 2724427 1603732 267570 167256 137476 158821 967279 118632 1551836 232375 162990 323142 324994 326810 333068 FA 18:2 662567 3773341 625071 726795 1401306 4472024 4148567 2612245 1723074 1775663 2427109 824824 1852565 2246981 1315557 2925748 2891449 2986168 3058920 FA 19:0 99545 161668 227119 75634 204805 298923 108173 97438 53842 65457 242045 85820 234295 142721 117182 150845 130508 146459 158370 FA 19:1 36153 185395 236001 54761 256373 334942 162013 100748 72698 93865 226505 77701 266306 185893 100126 156282 155715 152030 152762 FA 20:1 938158 4974169 5322066 1224043 5560697 8203678 4176463 3122544 1680625 2798448 5732189 1984539 5707272 5518591 2529962 4234279 4221975 4288865 4253025 FA 20:2 335185 1008571 591517 446541 835917 1289657 924767 1107406 728447 969505 1187519 523101 980384 1278539 728638 808251 741372 811657 1421734 FA 20:3 228237 1286870 43218 262237 241688 1219641 1407984 832294 523465 569814 720915 278166 524971 815004 452685 974277 972245 969163 961062 FA 20:4 7614326 28625225 372259 11163577 5788388 21393250 29032128 21780623 17545607 18908686 20958976 12562566 16587932 26124445 19662621 24746343 24589045 25023395 25546488 FA 21:0 83077 85770 100675 53069 115492 99961 17397 86015 65877 53209 150296 93240 150796 93862 87928 102752 108217 101476 102283 FA 21:1 24041 46553 80461 30841 97607 101580 38252 26591 38721 41551 70276 19991 64647 51372 28059 52146 49730 47681 45117 FA 22:1 185116 658399 940149 202912 1086616 1361192 527498 477765 244773 416178 936158 312994 1015249 769505 343248 621250 620189 609873 615641 FA 22:2 285983 491658 350479 344351 404956 554769 474187 425762 330087 419701 488161 370441 459451 533215 404821 478332 470255 478825 482945 FA 22:3 55499 247466 8148 79384 77131 258258 217007 150573 116372 190523 209750 122314 208699 280732 175302 213609 216162 223483 229808 FA 22:4 873295 5332731 43040 1369653 802083 3490388 5269069 3349139 2236870 2719544 3538411 1656320 2379320 5135313 3017708 4157967 4160066 4268095 4416393 FA 22:6 4893070 23492835 105231 6356512 2129223 13669542 23458694 15545783 13041040 12617513 13368965 7059282 8247037 19981565 14305793 18395942 18318323 18571872 18810699 FA 23:0 126751 195549 226673 85870 226509 227866 73963 97016 82123 88700 157878 172533 150918 182265 108855 65353 192504 197984 183897 FA 23:1 24232 107826 161832 36618 171950 211669 85924 60482 40886 73595 137280 50947 144223 106779 50544 100372 100011 97161 96466 FA 24:1 52829 172820 270418 74409 276871 288598 106629 134258 47144 97663 223913 108567 247368 178194 77413 178731 163757 180785 180915 FA 24:2 28549 112852 99334 39097 127836 194834 91413 71298 46467 81455 154945 61968 152311 123805 66048 105896 104005 104510 102211 FA 26:6 72302 103344 187504 91289 178094 181318 102752 95835 79732 99657 169621 108043 189196 109683 95618 106691 105467 97995 98089 FA 16:0;O 24068 31423 297493 25415 254531 101546 31263 26774 25755 25005 65265 28257 133686 27184 28735 31836 29937 30547 31528 FA 16:1;O 23015 59200 1583276 28166 812636 467657 55268 38018 35170 44633 181393 39212 396384 41714 39978 44054 45525 43659 45843 FA 17:0;(2OH) 18777 27127 102312 18842 102011 48942 27634 21717 20749 21486 36217 20863 59353 24415 22563 26769 25947 24619 25263 FA 17:1;O 656 2944 270058 961 157453 56710 3923 1771 1177 1627 36261 1769 71503 1372 1698 6315 6766 6690 6996 FA 18:0;(2OH) 148926 206946 526148 151000 519669 332026 213031 176990 168503 158326 256306 163228 365748 181674 161870 202202 198754 193607 191833 FA 18:1;2O 4852 18201 90661 8230 68540 38592 20732 13654 11474 11669 21506 7905 37119 15780 14010 14304 16299 14281 14426 FA 18:2;(2OH) 2495 4795 258421 2409 229627 81667 4191 3042 4271 2574 47010 3912 92696 3598 4173 10310 10842 9771 10480 FA 18:2;O 17117 41720 3163350 22240 1604793 1173709 48033 32626 31962 31648 362873 25588 800579 32628 37084 60687 60130 58753 60762 FA 20:1;O 222 7782 190050 131214 112790 3837 1714 1412 1851 69013 1215 87774 3281 2635 13931 15671 13586 16612 FA 20:2;2O 43085 58024 113192 46253 115873 83842 58129 54759 50088 49255 72288 51438 85052 57827 51184 58223 59198 57942 57476 FA 20:3;2O 24275 111487 161261 28048 277731 582154 101273 53733 56648 49416 415478 32287 408681 71795 67728 228901 221348 219057 232530 FA 20:3;O 19047 25599 75168 17964 98732 166310 24396 22471 18911 19719 106147 18620 107463 20486 20444 44033 41036 42691 44579 FA 20:4;O 20182 74469 71333 24081 165518 381482 66613 36855 41196 36029 266242 27445 270681 47551 44327 155541 144225 143379 151829 FA 21:0;O 15806 69672 133693 25786 155810 118018 55368 54785 50304 58805 110825 52838 96741 88973 62253 75722 75104 77838 82844 LPE 20:0 4155 7421 50904 4257 45129 24135 6311 4798 4260 4622 15588 7101 31971 4798 6012 7578 7775 6225 6036 PE 16:0_16:1 20769 41646 42968 25749 46236 68084 26454 28708 17492 24237 43482 18236 34887 19451 19596 41840 43413 38613 38636 PE 16:0_20:4 650324 1498766 202327 951572 533011 1367142 1082345 1048397 822203 1098332 1542520 741220 1211190 918049 938661 1350880 1379969 1351685 1412877 PE 16:0_22:4 998711 4874259 44603 1609036 275127 2296052 3582162 3767014 2050219 3793633 4354779 2957207 3294861 5764832 3277738 3858437 4014685 3953055 4030568 PE 18:0_22:4 578882 928567 231308 705706 490686 933907 451641 720207 347171 466089 1849174 869692 1652041 726456 1144748 1184879 1193344 1189454 1239478 PE 18:0_22:5 261373 392463 110421 317734 213501 364371 222262 304972 226252 265579 832959 475208 777538 391432 609433 512407 505322 505010 544690 PE 18:1_19:2 25681 72361 302620 20560 111835 141825 51544 61844 39026 48373 161436 55843 184593 105232 41426 164671 166629 156153 161249 PE 18:1_22:0 651090 889807 353513 444863 462486 935709 485648 682490 242607 467669 1304623 904328 1228735 952328 746361 1026284 1072411 1079617 1114064 PE 18:1_22:1 694911 1241560 400979 662472 500998 980200 815290 885408 488644 844748 1319993 960714 1179080 1261825 1010965 1195469 1205744 1177115 1206647 PE 20:1_24:2 2062667 1499073 2238758 1106902 2215844 2347283 1555945 1644213 775521 972981 1559853 1883715 2081686 1348303 1250417 1431318 1329644 1276809 1224653 PE 22:0_18:1 651090 889807 353513 444863 462486 935709 485648 682490 242607 467669 1304623 904328 1228735 952328 746361 1026284 1072411 1079617 1114064 PE O-16:0_18:1 803153 1197352 900550 825641 1230470 1644755 920116 1053230 733856 864601 2215799 1105553 2138799 1101704 1182019 1570137 1554176 1551951 1566446 PE O-16:1_20:1 1871752 2310009 1424752 1234389 1781701 2575683 1443247 2093434 827687 1092824 3654748 2022515 3502529 2176428 2058774 2678053 2726524 2756655 2810136 PE O-16:1_20:4 503713 1509551 70363 906491 337492 1058374 1207644 1139834 885517 1111076 2340292 1045948 1793969 1366936 1375843 1537595 1561164 1534607 1560757 PE O-16:1_22:4 269382 696509 37765 396702 179637 471423 567021 507105 245899 481052 1107932 578576 844515 800440 719440 672582 751071 725944 741470 PE O-16:1_22:6 907412 2461170 158496 1247012 454535 1340723 1838897 1628327 1337425 1458263 3045599 1593681 2367986 2150736 2151374 2310833 2302196 2305470 2380806 PE O-17:0_18:2 105905 137544 140467 78349 160427 199069 91652 110612 61690 84108 264983 134630 284819 126957 126937 173357 193962 190017 200482 PE O-18:1_19:1 191718 167956 206744 95739 207353 247416 135443 168293 69797 87591 254620 192295 293594 162423 154530 195503 190726 187304 182910 PE O-18:1_20:1 1088824 1140526 1013150 558294 1180291 1470810 637458 981244 213718 459510 2010307 1194284 2118058 1212236 1053959 1405308 1446789 1512451 1561042 PE O-18:1_20:3 714934 1732870 245138 961271 539539 1504512 988831 1276467 537797 944596 2788173 1417634 2434962 1699054 1639510 1568293 1712501 1891624 1910324 PE O-18:1_20:4 1641942 2871490 342365 1699289 825008 2268561 1821964 2134210 1224064 1558064 4089344 2180697 3469270 2469944 2736826 3066651 3011598 3020289 3069185 PE O-18:1_22:1 197933 156119 201895 106270 207662 228406 141745 168457 79200 95825 231453 173998 257423 156767 145662 182075 186059 182714 173609 PE O-18:1_22:6 1543913 2085488 316183 1232401 659879 1736955 1197274 1548261 982379 945106 3579224 1683782 2858534 1584695 2166267 2449113 2473561 2427522 2459210 PE O-18:2_18:1 2059834 6129260 639762 1790539 1142961 4874296 4418473 4625026 1910199 4229978 6328908 4248244 5627425 8270735 4238268 5068045 5127953 5035699 5238851 PE O-18:2_20:1 1613724 3403498 575772 1343946 767250 2407893 2191048 2342424 843952 2252667 3313595 2549127 3192620 3986151 2585299 2942609 2849460 2874791 3061010 PE O-18:2_21:0 268598 195715 282909 148719 257223 299584 201027 212184 125808 144539 258904 248188 297842 167744 194467 255508 219211 154701 222987 PE O-18:2_22:1 504008 732595 245594 360915 336804 715574 406460 527998 208495 377119 1012049 697646 904287 756687 642789 802283 822341 843109 849408 PE O-20:2_22:1 232627 241880 225793 195786 222430 267918 207478 229415 170330 198761 282652 265974 280042 245694 234556 272481 260140 259768 260916 LPS 18:0 28164 41662 98822 29762 128255 90047 28995 44351 18374 18781 70794 26591 99525 37892 34069 65102 68117 68643 68349 LPS 18:1 8304 28579 19290 8014 33710 36787 23633 33522 10871 15516 34943 14178 33249 51271 21377 38715 40452 38268 40101 PS 16:0_18:1 407898 686770 623236 290441 993450 1712479 364071 482518 190687 280172 1898677 557267 2012521 531804 561166 902306 919475 906457 905135 PS 16:0_20:4 81684 120712 134602 50586 160438 200428 65793 93611 37840 58577 217787 105118 219676 100415 98191 154205 149427 141637 138077 PS 18:0_18:1 751520 836083 867841 245784 1018347 906737 396602 875626 103055 527107 1687812 654086 1817850 993779 902558 1132762 1113461 1098484 1048762 PS 18:0_22:6 2806490 4224741 1697726 3179932 3875774 6327685 1889759 2982340 1707101 1839011 11017047 3341655 9658003 2459235 4614807 5905869 5975288 6041290 6229964 PS 18:1_18:1 256915 891725 364673 240312 596736 1031628 635522 626382 305782 575382 1186985 562096 1142833 1070498 558198 790302 787872 782406 790673 PS 18:1_22:1 423203 461539 531762 345486 607464 681501 396785 411585 310558 296128 770237 512633 815044 431202 496289 551465 558912 545803 533958 PS 20:0_18:1 494797 669084 395336 412679 496131 734339 402740 554541 267202 416598 906353 623311 889828 670680 640575 715120 731458 730942 728763 PS 20:3_22:6 790494 1056412 553273 887670 838337 1157060 666542 784912 603728 596592 1703866 928922 1462036 727532 1151899 1318650 1287502 1253552 1272706 PS 38:1 285063 361999 219851 229561 258812 369556 224325 304049 154054 237027 459824 331041 447661 368061 327268 386415 375309 378093 395875 PS 38:4 106711 104628 114057 53788 112274 132629 44310 87192 33025 55662 134814 106878 137943 89962 96253 119649 121132 119234 111449 PS 38:5 356975 604959 217945 347813 327481 576333 445401 455682 298959 401960 783139 481074 668138 555274 529662 606643 603251 583283 587636 PS 40:4 211509 217400 202213 157023 212316 233676 170789 211320 116909 161960 248906 217223 240104 226264 210181 232191 224016 218918 227774 PS 40:6 2349736 4294424 1605803 2710421 3863937 6612694 1959892 3020414 1739225 1900576 11428832 3390088 10028943 2520462 4646455 5979094 6048633 6081337 6266866 LPG 18:1 1928 10217 36717 2431 22629 18781 8405 7540 4015 5011 15539 4643 19040 14410 7920 12130 12688 12537 11862 PG 16:0_16:0 23061 46650 47941 22131 52802 73530 33396 35366 23648 28228 96776 38227 99226 41537 37265 58471 54892 51295 52724 PG 16:0_18:1 169551 1092590 905607 235783 1651245 3489451 865094 633001 308844 352186 2251837 536300 2294375 938406 793396 1182108 1174425 1312111 1325135 PG 16:0_20:4 60197 308470 36581 113040 106370 280423 270705 165911 150549 150867 288699 110657 252839 195968 154439 240180 260879 238243 243793 PG 18:0_18:1 843383 378292 347910 611963 580192 443817 488441 664316 418239 438179 476751 522493 580296 556812 476257 486481 474182 315142 639878 PG 18:0_20:4 2246842 4452015 1540608 2628623 3799801 6770303 2153763 3022540 1753837 1944295 11556670 3367897 10085382 2698271 4628078 6015523 6109980 6127337 6292603 PG 18:0_22:6 487009 1163826 357638 585726 688419 1190413 899242 882211 658400 787380 1723725 876488 1447398 1025046 965954 1226373 1225838 1198988 1205575 PG 18:1_18:1 175230 2177046 293062 392059 1863723 3795240 430809 1098607 132360 314139 6894207 1451378 5988198 1035281 2259971 3128275 3212476 3070416 3148197 LPI 18:0 19897 29743 116885 22459 132806 104866 18549 36944 17099 22826 103662 36144 137578 30107 40054 55071 55502 52764 54633 PI 16:0_16:0 40159 81181 61653 39957 48164 85289 63043 72982 44219 61426 118353 89833 137176 91276 76496 95106 91335 84863 89679 PI 16:0_18:1 144254 165380 220470 135418 327681 292321 74517 179886 69300 127715 383038 208404 450341 133908 205902 226641 215041 263710 216579 PI 16:0_20:4 298322 556409 121462 485484 384786 660198 407935 658130 369474 594810 1648540 807855 1347819 707198 905074 956877 938725 937540 953749 PI 16:0_22:6 79619 91663 25971 66026 49039 99363 56998 99100 30823 57262 215870 111693 181947 84798 110619 115685 134568 118311 130138 PI 18:0_18:1 198444 192759 338510 193612 452184 370411 125971 226621 116740 153334 406248 255120 473098 182286 217554 276827 283537 294318 303616 PI 18:0_20:4 2285102 3068185 1766220 2934912 5887672 7846672 1819665 4777228 1807930 2398246 16615820 7073131 18340736 4101837 7713865 7016493 7421577 7743195 8039515 PI 18:0_22:6 92898 87367 39666 59867 70399 117272 19378 99905 29191 35903 226202 133260 219586 87081 123452 122467 136346 124307 107367 PI 36:2 72086 158314 107437 84780 223727 258220 123729 153076 70141 121822 298945 129472 281908 143180 116119 201747 203430 193717 191916 PC 18:0_20:4(OH) 1502062 1542782 2017101 789627 2944058 2712831 1134533 1440370 652768 739938 2337994 1471336 3037963 1270684 1058537 1662974 1654179 1691810 1607922 PE 18:1_18:1;O 2543 2977 72767 1584 112356 88011 3587 3145 1233 1315 53880 3352 80615 3163 2904 17865 16887 16654 16018 Cer 18:2;O2/18:0 6425375 18835343 16027920 10605552 26753625 20812013 13952308 12805094 12114680 14613228 22414929 9122588 23113745 13257784 11879214 17520937 17399322 17489625 19276858 Cer 18:1;O2/16:0 12563185 3734367 4219248 3063683 7838503 5334613 2412449 2823434 2104624 2342875 5218997 2432351 6218432 1487846 2336895 4332273 4367694 4370206 4459743 Cer 18:1;O2/18:0 44343297 45826615 49421958 41960462 71883207 51803839 39575985 38555633 36093121 34256755 54329871 42355438 61180131 24538814 36446773 48604519 47061134 47058443 47432419 Cer 18:1;O2/20:0 6761631 4226744 6117847 4077017 8022949 5665458 4605922 3974335 3131640 2869238 5211861 5208476 6590063 2343036 3791645 4670341 4244230 4063818 3925324 Cer 18:2;O2/22:0 1578790 1673718 2067929 1390844 2835793 2139571 1458632 1413324 903319 1031317 2010724 1271200 2163778 1072956 1284434 1873990 1814728 1838147 1847541 Cer 18:2;O2/24:0 7910545 8524186 10665571 7070043 15587901 11390831 6494264 6980654 4516197 5646179 10729268 7360787 13195431 5143572 5994864 9726462 9416217 9442693 9512587 Cer 18:2;O2/16:0 207535 915060 799012 395618 1319931 1179934 740038 645406 511670 717162 953200 380325 983460 619222 425921 885608 881464 852611 856044 Cer 18:2;O2/20:0 945526 1713848 1824613 1187868 2835671 2397346 1120233 1214202 913556 1179733 2408998 1007554 2611687 1093282 1142462 1811553 1788581 1815159 1854779 Cer 38:1;O3 942367 1711228 94140 1190267 2830540 2260173 1118982 1247147 965189 1182171 2476989 1004905 74517 1097380 1142027 1810346 1787384 1817244 1856813 Cer 40:1;O3 76064 1736584 150418 1428915 135826 92590 71383 52101 39443 1084468 2111490 63469 78681 1127502 1352238 1950217 1907226 1905628 1917636 Cer 42:1;O3 7970270 8419754 10870784 7122226 15719042 11398931 6466457 6935827 4557957 5635332 10690079 7380505 13221702 4997043 5990995 9682773 9385098 9392709 9441024 Cer_EODS d52:0 200422 196449 213199 193298 266704 201171 187094 166049 168302 163457 197534 190161 198238 117419 158483 198077 197131 187250 178675 Cer_EODS d54:0 44506 32783 44349 28077 48859 34416 37150 30428 19706 18962 35015 39931 34746 20076 29588 37086 34061 28726 28013 Cer_EOS d58:1 39699 36626 59982 31046 79602 65655 33615 33927 21303 25652 58659 37999 72855 25063 28496 50405 43726 42762 39195 SHexCer d34:1 60696 80354 96710 41070 186720 120462 58614 70954 36056 41720 151358 67914 182866 67479 64088 90412 99177 86239 86364 SHexCer d36:0 270712 277169 315123 112977 346892 449622 207775 240087 96614 135038 371483 281458 505271 220188 163799 293128 287512 272782 274610 SHexCer d36:1 1508204 1627909 2036148 806849 2949022 2657402 1106843 1427655 684724 757527 2410323 1481500 3075740 1281569 1105607 1764389 1749900 1716653 1676797 SHexCer d36:2 43631 111820 79834 30353 130803 164286 84880 80101 41496 56708 160818 70502 180275 115649 67389 104818 102843 95490 91226 SHexCer d40:0 3527553 5255916 4957752 2982807 6209378 6085253 3705910 3810354 173402 2965063 7053332 4040948 7238603 4008356 3943949 4923981 4810585 4775406 4807444 SHexCer d40:2 376667 634271 484913 285871 662951 777975 459740 508613 305019 419269 902846 476212 930407 532217 449585 643757 638780 632719 641434 SHexCer d42:0 903320 621062 1033418 451272 884860 975039 589514 656668 281561 364082 557886 845764 786171 442951 460415 530112 437792 402604 363113 SHexCer d42:1 2183576 2460918 2655324 1413222 3461726 3562745 2019927 2451385 1328468 1653783 2703641 2700618 3307690 2150116 2030264 2444826 2273233 2274241 2199331 SHexCer d42:2 4563592 4911710 5884759 2211818 6328602 8210166 2409490 4444509 1427174 2293982 7815247 4888305 10026109 4712647 4062696 5515354 5652779 5501120 5573016 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time Formula Neutal Mass PMeOH 16:0_16:0 7.07 C36H71O8P 662.4875 PMeOH 16:0_16:1 6.56 C36H69O8P 660.4721 PMeOH 18:1_16:0 7.56 C38H73O8P 688.5028 PMeOH 18:1_18:1 8.19 C40H75O8P 714.5182 PMeOH 16:0_20:3 7.27 C40H73O8P 712.5042 PMeOH 16:0_20:4 6.69 C40H71O8P 710.4876 PMeOH 18:0_20:4 8.11 C42H75O8P 738.5174 PMeOH 16:0_22:6 6.46 C42H71O8P 734.4887 LysoPMeOH 16:0 2.38 C20H41O7P 424.2589 LysoPMeOH 18:0 3.2 C22H45O7P 452.29 LysoPMeOH 18:1 2.55 C22H43O7P 450.274 PA 16:1_18:0 6.8 C37H71O8P 674.4872 PA 16:0_18:0 8.06 C37H73O8P 676.5055 PA 18:0_18:1 8.28 C39H75O8P 702.5205 MGDG 14:0_16:0 8.24 C39H74O10 702.5172 MGDG 16:0_16:0 10.51 C41H78O10 730.5564 MGDG 16:0_16:1 8.51 C41H76O10 728.538 MGDG 16:0_18:1 10.82 C43H80O10 756.5739 MGDG 16:0_20:1 11.77 C45H84O10 784.6046 DG 16:1_18:0 11.91 C37H70O5 594.5225 DG 18:0_18:1 12.17 C39H74O5 622.5542 DG 16:0_20:4 11.41 C39H68O5 616.5066 DG 18:0_20:4 11.91 C41H72O5 644.5387 DG 18:0_22:6 12.21 C43H72O5 668.5497 DG 34:0 12.16 C37H72O5 596.5365 DG 42:5 12.61 C45H78O5 698.5878 PC O-16:0_18:1 11.04 C42H84NO7P 745.5973 PC O-18:1_18:1 11.77 C44H86NO7P 771.6166 Cer 16:2;O2/24:0;O 11.54 C40H77NO4 635.5763 Cer 18:0;O2/16:0 9.7 C34H69NO3 539.5264 Cer 18:0;O2/18:0 11.63 C36H73NO3 567.558 Cer 18:0;O2/21:0 12.08 C39H79NO3 609.5994 Cer 18:0;O2/21:1 12.05 C39H77NO3 607.591 Cer 18:0;O2/22:0 12.31 C40H81NO3 623.6194 Cer 18:0;O2/22:0;O 12.03 C40H81NO4 639.6143 Cer 18:0;O2/23:0 12.46 C41H83NO3 637.6356 Cer 18:0;O2/24:0;O 12.3 C42H85NO4 667.6466 Cer 18:0;O2/24:1 12.3 C42H83NO3 649.6359 Cer 18:0;O2/26:0 12.79 C44H89NO3 679.6834 Cer 18:1;O2/17:0 10.1 C35H69NO3 551.5267 Cer 18:1;O2/19:0 11.71 C37H73NO3 579.5583 Cer 18:1;O2/22:0 12.03 C40H79NO3 621.6038 Cer 18:1;O2/23:0 12.34 C41H81NO3 635.6206 Cer 18:1;O2/24:0 12.49 C42H83NO3 649.6346 Cer 18:1;O2/26:0 12.7 C44H87NO3 677.6574 Cer 18:2;O2/26:0 12.34 C44H85NO3 675.6388 Cer 18:1;O2_24:2 11.97 C42H79NO3 645.6036 Cer 18:2;O2/23:0 12.06 C41H79NO3 633.6054 Cer 18:2;O2/19:0 10.64 C37H71NO3 577.5422 Cer 20:0;O2/26:0;O 12.96 C46H93NO4 723.7075 Cer 38:0;O3 11.69 C38H77NO4 611.5815 Cer 41:3;O2 11.8 C41H77NO3 631.5889 Cer 45:0;O3 12.79 C45H91NO4 709.6939 Cer 47:0;O3 13.13 C47H95NO4 737.7223 Cer 48:0;O3 13.32 C48H97NO4 751.7385 HexCer 18:0;O2/20:0 11.7 C44H87NO8 757.6423 HexCer 18:0;O2/24:0 12.28 C48H95NO8 813.7012 HexCer 18:1;O2/24:0 12.02 C48H93NO8 811.6894 HexCer 18:1;O2/22:0 11.71 C46H89NO8 783.6536 HexCer 18:1;O2/23:0 11.98 C47H91NO8 797.6686 HexCer 18:1;O2/26:0 12.27 C50H97NO8 839.7256 HexCer 18:2;O2/22:0 11.47 C46H87NO8 781.6384 HexCer 18:2;O2/23:0 11.77 C47H89NO8 795.6495 HexCer 18:2;O2/26:0 12.17 C50H95NO8 837.7004 HexCer 18:2;O2/18:0 7.71 C42H79NO8 725.5782 PC O-18:0_18:0 11.71 C44H90NO7P 775.6484 Cer 18:2;O2/21:0 11.71 C39H75NO3 605.5714 Cer 18:1;O2/14:0 7.09 C32H63NO3 509.4799 FA 15:0 2.49 C15H30O2 242.227 FA 15:1 2.03 C15H28O2 240.209 FA 16:1 2.38 C16H30O2 254.2245 FA 17:1 2.83 C17H32O2 268.2398 FA 18:2 2.67 C18H32O2 280.2402 FA 19:0 4.39 C19H38O2 298.2864 FA 19:1 3.7 C19H36O2 296.2711 FA 20:1 4.1 C20H38O2 310.2873 FA 20:2 3.54 C20H36O2 308.2712 FA 20:3 2.99 C20H34O2 306.2558 FA 20:4 2.58 C20H32O2 304.2406 FA 21:0 5.26 C21H42O2 326.3177 FA 21:1 4.48 C21H40O2 324.3024 FA 22:1 4.87 C22H42O2 338.318 FA 22:2 4.32 C22H40O2 336.3027 FA 22:3 3.88 C22H38O2 334.2865 FA 22:4 3.31 C22H36O2 332.2717 FA 22:6 2.41 C22H32O2 328.2407 FA 23:0 6.44 C23H46O2 354.349 FA 23:1 5.32 C23H44O2 352.3339 FA 24:1 5.86 C24H46O2 366.3492 FA 24:2 5.05 C24H44O2 364.3335 FA 26:6 4.32 C26H40O2 384.3008 FA 16:0;O 1.87 C16H32O3 272.2347 FA 16:1;O 0.99 C16H30O3 270.2188 FA 17:0;(2OH) 2.4 C17H34O3 286.2541 FA 17:1;O 1.18 C17H32O3 284.2351 FA 18:0;(2OH) 2.67 C18H36O3 300.2644 FA 18:1;2O 2.41 C18H34O4 314.2451 FA 18:2;(2OH) 1.91 C18H32O3 296.2336 FA 18:2;O 1.36 C18H32O3 296.2343 FA 20:1;O 1.72 C20H38O3 326.2746 FA 20:2;2O 2.67 C20H36O4 340.256 FA 20:3;2O 1.18 C20H34O4 338.2454 FA 20:3;O 1.48 C20H34O3 322.2441 FA 20:4;O 1.25 C20H32O3 320.235 FA 21:0;O 2.66 C21H42O3 342.3122 LPE 20:0 4.16 C25H52NO7P 509.3585 PE 16:0_16:1 7.73 C37H72NO8P 689.4988 PE 16:0_20:4 7.95 C41H74NO8P 739.5146 PE 16:0_22:4 9.14 C43H78NO8P 767.5466 PE 18:0_22:4 11.51 C45H82NO8P 795.577 PE 18:0_22:5 11.19 C45H80NO8P 793.56 PE 18:1_19:2 8.21 C42H78NO8P 755.5373 PE 18:1_22:0 12.12 C45H88NO8P 801.6242 PE 18:1_22:1 11.9 C45H86NO8P 799.6055 PE 20:1_24:2 11.61 C49H92NO8P 853.6508 PE 22:0_18:1 12.12 C45H88NO8P 801.6242 PE O-16:0_18:1 11.59 C39H78NO7P 703.5503 PE O-16:1_20:1 11.83 C41H80NO7P 729.567 PE O-16:1_20:4 8.91 C41H74NO7P 723.5197 PE O-16:1_22:4 10.72 C43H78NO7P 751.5505 PE O-16:1_22:6 8.49 C43H74NO7P 747.5201 PE O-17:0_18:2 11.6 C40H78NO7P 715.5569 PE O-18:1_19:1 11.98 C42H82NO7P 743.5854 PE O-18:1_20:1 12.11 C43H84NO7P 757.5987 PE O-18:1_20:3 11.52 C43H80NO7P 753.5667 PE O-18:1_20:4 11.29 C43H78NO7P 751.5512 PE O-18:1_22:1 12.37 C45H88NO7P 785.6302 PE O-18:1_22:6 10.85 C45H78NO7P 775.5514 PE O-18:2_18:1 11.26 C41H78NO7P 727.5517 PE O-18:2_20:1 11.85 C43H82NO7P 755.5831 PE O-18:2_21:0 12.23 C44H86NO7P 771.6206 PE O-18:2_22:1 12.12 C45H86NO7P 783.6138 PE O-20:2_22:1 12.37 C47H90NO7P 811.6448 LPS 18:0 2.9 C24H48NO9P 525.3133 LPS 18:1 2.23 C24H46NO9P 523.2906 PS 16:0_18:1 7.27 C40H76NO10P 761.522 PS 16:0_20:4 7.31 C42H74NO10P 783.5025 PS 18:0_18:1 9.2 C42H80NO10P 789.5469 PS 18:0_22:6 7.27 C46H78NO10P 835.5364 PS 18:1_18:1 7.54 C42H78NO10P 787.5355 PS 18:1_22:1 11.4 C46H86NO10P 843.5984 PS 20:0_18:1 11.63 C44H84NO10P 817.5814 PS 20:3_22:6 7.27 C48H76NO10P 857.5177 PS 38:1 11.63 C44H84NO10P 817.588 PS 38:4 9.21 C44H78NO10P 811.5324 PS 38:5 7.62 C44H76NO10P 809.5319 PS 40:4 11.77 C46H82NO10P 839.5748 PS 40:6 7.27 C46H78NO10P 835.5363 LPG 18:1 2.32 C24H47O9P 510.2959 PG 16:0_16:0 7.04 C38H75O10P 722.5081 PG 16:0_18:1 7.25 C40H77O10P 748.5251 PG 16:0_20:4 6.2 C42H75O10P 770.5089 PG 18:0_18:1 9.27 C42H81O10P 776.5597 PG 18:0_20:4 7.27 C44H79O10P 798.5416 PG 18:0_22:6 7.4 C46H79O10P 822.5451 PG 18:1_18:1 7.27 C42H79O10P 774.5387 LPI 18:0 2.85 C27H53O12P 600.3278 PI 16:0_16:0 6.77 C41H79O13P 810.5285 PI 16:0_18:1 6.93 C43H81O13P 836.5406 PI 16:0_20:4 6 C45H79O13P 858.5255 PI 16:0_22:6 5.83 C47H79O13P 882.5246 PI 18:0_18:1 8.59 C45H85O13P 864.5743 PI 18:0_20:4 7.24 C47H83O13P 886.558 PI 18:0_22:6 6.96 C49H83O13P 910.5568 PI 36:2 7.11 C45H83O13P 862.5547 PC 18:0_20:4(OH) 6.59 C49H80NO7P 825.5634 PE 18:1_18:1;O 5.39 C41H78NO9P 759.5396 Cer 18:2;O2/18:0 9.35 C36H69NO3 563.5283 Cer 18:1;O2/16:0 8.9 C34H67NO3 537.5119 Cer 18:1;O2/18:0 11.31 C36H71NO3 565.5442 Cer 18:1;O2/20:0 11.91 C38H75NO3 593.5751 Cer 18:2;O2/22:0 11.91 C40H77NO3 619.5853 Cer 18:2;O2/24:0 12.19 C42H81NO3 647.6219 Cer 18:2;O2/16:0 7.39 C34H65NO3 535.4958 Cer 18:2;O2/20:0 11.52 C38H73NO3 591.5586 Cer 38:1;O3 11.52 C38H75NO4 609.5691 Cer 40:1;O3 11.92 C40H79NO4 637.5965 Cer 42:1;O3 12.19 C42H83NO4 665.6326 Cer_EODS d52:0 11.31 C52H103NO5 821.7794 Cer_EODS d54:0 11.91 C54H107NO5 849.8119 Cer_EOS d58:1 12.19 C58H113NO5 903.8588 SHexCer d34:1 5.56 C40H77NO11S 779.5205 SHexCer d36:0 7.04 C42H83NO11S 809.5666 SHexCer d36:1 6.59 C42H81NO11S 807.5529 SHexCer d36:2 5.74 C42H79NO11S 805.5363 SHexCer d40:0 11.51 C46H91NO11S 865.6397 SHexCer d40:2 8.12 C46H87NO11S 861.5997 SHexCer d42:0 11.73 C48H95NO11S 893.6616 SHexCer d42:1 11.61 C48H93NO11S 891.6484 SHexCer d42:2 10.15 C48H91NO11S 889.6317 METABOLITES_END #END