#METABOLOMICS WORKBENCH Carol_Glez_20250117_031150 DATATRACK_ID:5536 STUDY_ID:ST003672 ANALYSIS_ID:AN006029 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 POSITIVE 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 121.0509 and HP-0921 MS:MS_COMMENTS (C18H18O6N3P3F24) at m/z 922.0098. These masses were continuously infused into MS:MS_COMMENTS the system through an Agilent 1260 Iso Pump at a 1 mL/min (split ratio 1:100) to MS:MS_COMMENTS provide a constant mass correction. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples A1 A11 A12 A3 A6 C1 C2 C3 C4 C5 T10 T11 T2 T4 T5 QC1 QC2 QC3 QC4 Factors 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: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:Quality Control Sample source:brain | Hibernation stage:Quality Control Sample source:brain | Hibernation stage:Quality Control Sample source:brain | Hibernation stage:Quality Control CAR 12:0 52652 19386 18908 17037 18380 35303 16969 58303 18943 19041 16550 19873 87583 15283 86286 25764 28153 27961 27171 CAR 14:0 77812 21878 23757 17715 20738 45529 20415 77132 21387 21130 20595 20644 140414 18715 125016 36670 38578 41162 35389 CAR 14:1 94319 3513 3259 2629 3008 44170 4129 79075 4318 4937 820 5665 121464 1608 118663 45252 43367 45620 40453 CAR 16:0 392280 158843 170384 930143 205279 201925 83900 303078 184909 83825 25605 90696 157729 27774 190848 309781 323426 312774 307290 CAR 18:0 106338 38338 66386 838201 50943 246056 83144 278228 183864 169024 75297 80357 83910 74852 92682 205206 218278 206963 196729 CAR 18:1 318752 229501 192486 958566 219411 275386 201656 321439 310505 150072 17679 155717 95459 18012 127255 447328 461744 436353 527835 NAE 18:1 143081 94693 71227 58486 78056 134777 65511 112666 121434 71834 34179 143841 117110 34828 130044 248560 249751 244232 234456 Oleoyl-EA 75397 94803 71614 58739 78056 38601 2307 44005 133134 81309 25189 150741 97382 34828 69789 26191 25362 25703 23027 Palmitoyl-EA 92204 50695 47003 38041 48771 100616 54385 99184 82905 57523 24211 84652 91914 71689 90195 144845 151052 143580 146964 Stearoyl-EA 68455 15210 12505 10257 12252 49761 13388 60755 19564 14310 9075 24054 119559 8093 90151 48941 49816 48381 48105 LPC 0:0/16:0 467628 235579 285882 160549 217147 436486 193627 576588 450006 210146 74240 340172 601201 81696 652000 802013 848632 840434 847463 LPC 0:0/18:0 118415 64265 71215 34842 52339 105748 45079 125170 110305 48711 22984 89888 121161 17898 139486 203864 217282 213521 211847 LPC 0:0/18:1 457235 270755 333377 184033 272015 451399 244192 524766 640424 210359 75825 440105 452299 95058 594551 887880 914024 938416 931503 LPC 16:0/0:0 3983386 2168176 2685914 1087481 1647158 3829299 1351061 4503036 4271871 1965760 600217 2830946 3348346 665685 5139194 8678050 8927040 8929076 8882256 LPC 16:1/0:0 129232 91034 121657 56055 75123 96739 44622 100342 130287 54854 28661 116705 76783 30632 150788 246486 251478 254799 244744 LPC 17:0/0:0 32554 34993 16386 21208 11501 68174 30513 82482 68969 30350 13501 24845 63202 5085 115962 50248 46709 132445 42783 LPC 18:0/0:0 1211537 531792 660861 299006 426658 1164114 439063 1375283 913407 484414 235739 788108 1058569 193183 1450784 1781586 1824843 1854569 1801983 LPC 18:1/0:0 2079124 1419505 2153437 758875 1112397 2554221 951268 2661750 3590510 1334280 457947 1980395 1197070 478678 2789949 5441481 5566351 5685388 5528081 LPC 18:3/0:0 292422 130705 164762 68434 97468 260415 81997 320335 278715 117146 37007 179168 261808 43795 395333 692205 662302 672809 660336 LPC 20:1/0:0 119131 61376 85359 28284 56534 115602 51977 118619 145433 59637 26230 86282 89661 23030 118442 209689 229100 228520 209373 PC 14:0_16:0 4458006 1170659 1681432 804153 789188 5953627 1709336 6276825 1463181 2010569 979359 2241557 2611844 870859 3635169 8436911 8686973 8645032 8471275 PC 15:0_16:0 808097 247522 462108 268508 197807 1126554 479898 1159244 226793 487217 392051 641005 821481 317447 710862 1628919 1650182 1640329 1636449 PC 16:0_16:0 143421469 62981144 76616185 55129366 50659560 157469321 84119972 166008277 62456542 93969484 69200178 83962264 122828407 67248473 146376030 184327620 184633841 183310480 182053285 PC 16:0_16:1 27974992 9709038 12885855 6197314 9200469 23752653 7375282 22131223 13828768 7997773 3138771 20270012 7715983 3113652 14278056 47151369 46794641 46555646 45976920 PC 16:0_17:0 1738369 1009888 1094766 746609 813020 2375602 1167881 944281 1123336 1269351 920607 1344924 287512 788548 519799 3516926 3462086 2691354 3063823 PC 16:0_17:1 1502237 1093291 1062321 326435 1009968 2115578 904914 1931380 1603924 927900 401141 1569168 765057 492651 1197839 3406294 3479163 3471963 3273091 PC 16:0_18:0 20232158 9243136 10394254 7347000 6008835 27620346 13702216 30132627 9590067 13914782 11323880 9287743 16250249 7827779 20033543 29508210 32174383 31035039 30273330 PC 16:0_18:1 306600229 205719167 205875023 146711062 196612957 335341607 199542737 336178415 261520736 214665381 105458545 262264655 223470854 115434596 288028505 377819746 376478208 375458662 375772939 PC 16:0_18:2 10119596 8295796 8687790 3312170 6328418 12572030 4308239 9950962 7437468 3737245 2380603 11305826 2577918 59722 571313 24566902 24515251 24357551 23844880 PC 16:0_20:0 4294516 1962445 2142326 971276 1639527 4020680 2955313 4513299 2288883 2330672 2564255 2184867 3283612 1703227 3603398 5356588 5356403 5074883 4904496 PC 16:0_20:3 1402166 578140 690205 440318 393916 1877476 655729 2071243 696390 725352 711232 666566 1054853 469999 1318151 2050624 2162068 1536341 1454576 PC 16:0_20:4 17291260 16375037 18334293 12324566 19800392 38652897 16653517 30158814 26935005 17597194 3472280 24924080 1319837 6268585 7311884 61483393 62641170 62539452 61821975 PC 16:0_22:4 1421325 1354133 1666262 942512 1686209 2765767 1448414 2332690 2488059 1625322 447501 1974120 267182 525250 677112 3527362 3490853 3424810 3352508 PC 16:0_22:6 17303785 14256877 16166640 9373732 14050845 37002343 14972349 29063193 21944040 14836693 3676376 21758346 1931991 4482735 7366558 60109144 61765347 62258834 61633549 PC 17:0_18:1 1930004 722057 400612 308412 615408 2637328 3021897 2665621 1168858 3017568 1728279 1316269 1183676 1393384 1816677 8796797 8991258 3228998 3010008 PC 18:0_18:1 75778550 32077517 36513337 18565887 25138141 87857443 36887117 90987706 44206562 42128797 26135156 54073155 50501231 21335374 70780045 106802375 108029562 106795730 106427871 PC 18:0_19:1 1402837 403470 503423 356418 253818 1910652 711117 975432 1192632 580654 511567 715148 1620073 261804 1177846 1507886 2588004 2307577 1539583 PC 18:0_20:4 10389513 8586851 9709569 5900719 8838995 27118473 9652517 21586807 16324388 10969031 2569207 13657009 1301183 3174604 4722005 37586864 38278718 37862181 36260391 PC 18:0_22:3 1625663 948202 733505 245202 1152881 1696342 1394268 1705365 966688 1211503 402882 621724 1483795 335895 934255 1162763 1208935 2212777 2194026 PC 18:0_22:4 218475 581598 753763 292249 692320 1475497 824178 1207053 1263368 713842 355314 1174723 133504 367804 2356222 2013593 2007629 1959379 1725019 PC 18:0_22:6 7514274 7498307 7875080 4599343 6575545 13638858 7329175 10585241 10427828 7647746 3275910 10385894 2168394 2836247 4195383 15519817 15658416 15571306 15353501 PC 18:1_18:1 21748733 10518764 13662607 6958877 12526069 31240060 13649026 30427763 20715271 13648095 4732054 17766433 7140943 3774747 14781411 43338262 44698547 44169757 43307488 PC 18:1_20:1 5849300 2954804 3751549 1355422 2937653 6740873 3781047 6862402 5835406 3213395 2247718 4310806 2678124 1308129 3953900 9158559 9316238 9363083 8977690 PC 18:1_22:0 407821 156830 231628 104968 127538 441493 249772 433335 9077345 229040 228959 248313 321232 148194 392176 598575 592512 581109 558408 PC 18:1_22:1 2039540 1291216 2384430 2046458 2527466 1698679 1567077 1827339 1919736 1881885 1968928 820818 1790262 3020791 1793865 2189055 2449293 2081631 1938260 PC 32:0 769321 333613 393870 196721 239089 859142 472611 900745 423450 414802 388544 479553 678187 227671 464730 1317200 1325068 1279897 1177766 PC 32:1 28093483 13767249 12931852 8857438 13195981 23798068 7416847 22220600 13823534 8015830 3184728 20291115 12417530 4468705 21029742 47345298 46986509 46730624 46156043 PC 33:0 1768690 1072808 1157684 771996 873235 2415122 1235141 2250281 1226538 1341615 975386 1441811 980167 836223 1258186 3455212 3553608 3460843 3217466 PC 33:1 1668822 1121294 1086115 770622 1063588 2174847 995429 2096753 1592114 1018241 470881 1596666 936387 495176 1317486 3502393 3577616 3568821 3388743 PC 34:2 10194627 8256087 8693491 4955613 6900371 12563169 4296764 10003517 7419906 3949856 2066078 11300860 2558021 1689224 4721413 24722190 24589484 24257945 23843064 PC 35:0 3004625 1658409 2031787 969920 1410103 4115662 2441280 3541917 2535045 2467801 1532378 2466284 800185 1417032 1194099 5678904 5530127 5882007 5227162 PC 35:1 1154973 672169 580046 391274 515914 1459623 535332 1400029 846658 589729 270597 855385 1048004 251910 911949 2449062 2596071 2576283 2363833 PC 36:2 3578985 1952711 2219139 1177247 1659722 4632352 1337821 3651935 2112472 1397590 811578 3303531 1002161 627402 1787976 9538526 9468059 9486273 9434168 PC 36:3 1739478 1009271 826779 516998 770883 1691791 1194428 2035655 941767 900160 833016 982472 904103 572159 1208213 3527849 3543724 3356935 3079657 PC 37:7 67935 25557 95605 70378 64147 140029 60151 153560 49027 79867 45801 47053 62220 80309 64865 94621 147764 136516 145383 PC 38:3 3951112 2044748 2214322 829135 1503065 3486511 2936831 4190434 2384946 2342064 2572163 2051253 1963951 1268949 2188917 4956976 4962623 4520387 4193636 PC 39:1 427561 655058 572027 207484 189538 1173535 452466 1461584 444296 487605 665268 20305 692783 581048 572111 1421500 1545570 1353621 1229750 PC 42:1 354503 203901 275611 137294 163325 465719 287216 398613 265333 304026 251400 324783 223409 193708 250529 683159 701792 689201 651054 PC 42:2 628117 247572 799549 829527 796169 341422 316060 459988 826996 475450 417415 191101 793864 658815 501668 445705 526534 394011 384807 PC O-16:0_16:0 583560 214848 288843 235171 185061 907206 363000 873989 283515 409482 248644 265591 429603 230097 641753 1209674 1216510 1188171 1092079 PC O-16:0_18:0 400528 247514 286151 203165 249999 518700 320624 551164 308038 331067 301460 112017 338933 153055 371226 537499 568884 545291 496175 PC O-22:2_20:4 6859649 4807689 4609822 3322074 4497844 7091418 5856831 7044253 5477975 5159168 4905251 5627422 6036805 4226346 6296890 7879469 7872809 7713144 7790008 PC O-33:0 286989 166828 228762 110543 127804 316923 238070 320605 242201 221402 204038 222364 213133 112045 201044 380979 399683 385278 359064 PC O-35:1 4916859 2035771 2471951 1224571 1184264 5570029 2900075 6170545 2178627 2671769 2864129 2138722 3769192 1442848 3815604 7065076 7255823 6903658 6555585 PC O-35:8 127597 59604 98580 42081 50027 229950 126958 211297 115154 127513 100742 113009 81268 53500 97493 209770 216060 219400 196422 PC O-36:1 1592944 478321 800526 215903 391569 1866587 920095 2168415 1043298 893222 831872 907216 1165853 473110 1261644 2438456 2532621 2580280 1772137 PC O-37:9 369424 339490 329051 158934 283987 354752 314198 271458 497868 315544 182053 404325 76898 160564 140781 316737 298284 271879 309101 PC O-38:1 270920 110801 149469 3868251 92092 299016 177070 213630 159377 149120 144743 182757 246435 4660300 227375 385558 340842 387209 374739 PC O-38:2 7287286 4482789 5966729 3995949 4493094 4875675 5626372 6171437 4071761 5382251 7020620 3073928 6588850 5784713 6751605 5700963 5963261 5249928 4717133 PC O-39:8 161245 97044 61454 69728 78172 192334 157124 186474 134895 135836 151888 137736 138446 69322 114817 201552 208163 203215 198938 PC O-40:1 1598405 779976 1915766 1502675 1290178 8209835 1038351 9769098 1142965 1210305 1561394 4471052 1909969 1764467 1571702 11013471 954605 681933 584808 PC O-40:6 3809859 1391583 1494151 452284 1265496 3458947 2143455 4044884 2489056 1960763 1157438 2086243 1126127 795216 1680176 5065949 5382117 5177805 4939445 LPE 0:0/16:0 269202 144776 197338 88072 109884 258486 99208 271772 226071 118203 84929 194592 225307 82352 295466 543099 561372 568036 554758 LPE 0:0/18:1 1428249 482420 616181 258942 380146 1070218 354719 1443891 987471 461291 146831 666173 1157053 157489 1624572 2037774 2134893 2143356 2094338 LPE 0:0/20:1 567842 133276 153155 82474 118364 411791 144574 565508 216043 142892 60895 204481 552689 51051 605592 453362 440339 464591 429774 LPE 16:0/0:0 264217 143017 194425 86722 109177 255328 97856 268525 221090 117899 84768 193155 221970 81706 291458 538981 556961 562604 553453 LPE 18:0 574723 214277 396988 143146 164611 692528 219409 672306 362060 278711 296848 377071 497264 225958 684437 1411612 1415392 1425703 1400912 LPE 18:1/0:0 532995 340249 426373 175160 252404 546088 213081 468985 628327 310785 117301 423555 242761 122968 393713 1124937 1142245 1171048 1119965 LPE 18:2 74630 14314 13462 14444 16939 53604 17265 78883 13616 15651 13485 10595 119408 16120 94171 42001 42617 44460 38767 LPE 20:1/0:0 593896 152011 177580 96454 136155 440517 163654 600730 252019 157342 67986 230903 588952 59027 651286 507899 515605 520807 504947 LPE 22:1 106623 32794 34289 26650 32215 86684 37576 90956 39894 38033 28952 43099 113078 26389 107553 77055 78511 76641 70403 LPE O-16:1 90873 61830 85794 30366 37899 111150 35403 151355 133006 41509 22972 67103 169676 27046 145823 220134 224255 221324 215950 LPE O-18:1 96075 78423 120681 33419 42720 126451 52773 104407 146370 52044 60408 90037 75275 42180 94961 312345 308649 318259 313235 LPE O-18:2 123315 173682 251297 71502 124783 175644 107523 132539 481232 125938 65006 199331 27234 59565 58399 499421 519493 526902 508834 PE 16:0_18:0 1730002 632346 970690 419997 532172 2630221 1574729 3135939 1357852 1579887 1182480 1347755 810555 602829 74715 3792026 3446872 3494583 3292484 PE 16:0_18:1 5573766 4536849 4700122 3875763 4029960 5670853 5170817 5885086 4067814 5511022 4348975 4032651 5493606 5134872 5170468 6180393 3557035 3498258 3169062 PE 16:0_22:6 15578717 13754520 15270931 10315043 15771097 32090378 14603756 25143351 20699838 15974771 5499091 21082864 2222735 6997168 6913130 49099317 49751954 49575686 49115424 PE 18:0_18:1 18759180 10854971 11762527 6146745 9011432 26168446 13084162 25800251 18701172 13248109 8110425 15265574 9612606 5958465 12639324 35089807 35409177 34848038 34216020 PE 18:0_18:4 9434661 7730434 7678615 4719673 6639577 11121628 4381488 8807569 6759679 4647687 2567876 10419994 1886857 2753969 4514968 21310319 21205918 21092829 20576757 PE 18:0_20:1 3863701 2692541 2894322 969843 2586777 5245874 3492396 4996336 5084763 3276506 2277358 4437712 1201519 1459078 1838538 7249372 7396967 7475478 7212966 PE 18:0_20:3 46217170 20719781 22702507 11742052 15778321 55901269 23145529 56133488 27009206 26217256 16596020 33753132 31419379 13544894 43795323 65821095 66231146 65404978 64183095 PE 18:0_20:4 11664203 6736181 8095059 5417814 6351189 16665370 7601447 13403465 7057027 9415646 6331016 11317206 2847947 6972072 5536073 26098649 26338711 26030120 25486183 PE 18:0_22:2 4064810 1967328 2485348 1276367 1848077 3908090 2722376 4238387 2568781 2503878 2623553 2332436 2634848 1840500 3108841 5314367 5428532 5203848 4904023 PE 18:0_22:6 17164423 10560464 13777409 4000016 10757500 34691130 16012332 27617412 18035982 18780889 9865998 7915080 4260993 8891344 8240007 44698083 45363163 44471838 43580114 PE 18:1_18:1 4256348 2692057 2858268 1672022 2483218 4718393 2408804 4277064 4348916 2673883 1346792 4028579 850171 1386408 2096063 7162656 7166900 7132440 6734455 PE 18:1_20:1 29773132 12743173 14457899 6942088 10375934 36850943 14710596 36716979 18025042 16667627 10374522 21658711 19012398 8463646 27081268 45226793 45702190 45617670 45434809 PE O-16:0_18:2 2156286 922351 1325489 641153 743812 3932636 1951844 3725187 1657147 1876413 1420369 1656979 1240382 825204 1688190 4341822 4399820 4301351 4152412 PE O-17:0_20:2 433268 308406 328630 231394 250853 474028 368378 467552 357488 339243 363151 347391 362233 269121 365841 529933 546286 534952 500397 PE O-18:0_18:2 2446319 822754 1654573 580712 756465 3607656 1918508 3449842 1719698 1900260 1832375 1738934 1628048 966772 1964191 3868188 4099307 3881137 3993823 PE O-42:10 798514 539735 649650 423338 441797 1386346 745755 1131295 718330 908662 673288 883505 234494 509811 408590 1868342 1897982 1901882 1842091 PE P-18:0_22:4 2618603 1652923 2055851 903620 1392868 3443584 1952914 3192530 2431811 2289146 1850320 1957321 815758 1297746 1102817 5374262 5414628 5074707 5203724 PS 18:0_20:4 849386 758556 765050 530393 754490 1135634 624488 914852 850435 672067 435509 1051306 246671 448020 447570 2037155 2080729 2084147 1981514 PS 40:2 1296968 492669 764059 402617 399047 1384248 843340 1350964 677532 867518 641820 731683 784878 484247 811514 1388750 1491700 1449392 1583153 PS 40:4 727528 508891 653585 382381 346895 741679 731879 961189 556463 757145 487676 824387 412581 472209 593140 1229750 1046169 613848 990483 3-ketosphinganine 147367 72436 63830 50070 47029 157170 59577 136186 57399 79797 61688 83506 191238 54257 134890 212313 208237 205203 200099 SM 18:0;2O/16:0 220009 62336 112243 64709 87040 243690 126998 257056 152774 84184 87729 178617 150114 80714 172168 351865 333712 396433 358555 SM 18:0;2O/18:0 1045656 410084 518051 189143 272067 1103544 585552 1182256 471993 433636 520712 560209 691176 267143 631436 1923796 1889588 1782324 1675571 SM 18:0;2O/20:0 527493 198758 282568 76407 136572 441700 355876 494567 253278 221383 352356 243422 433686 111806 302955 581088 564491 538417 559660 SM 18:0;2O/22:0 685671 1078355 617274 305439 437791 457936 547094 576915 63218 403585 656132 429692 679236 463814 667375 1122814 449383 382639 1027150 SM 18:1;2O/14:0 94678 40142 38830 20350 31219 74476 36257 83995 61020 31960 18727 56809 54077 14099 61196 105958 107402 97270 100879 SM 18:1;2O/16:0 8062359 2236579 2632638 1077483 1355695 10791599 2998650 10331665 2609998 3139059 1636075 3645491 4133416 1358508 4995042 18267245 18172696 17702669 17287829 SM 18:1;2O/17:0 400248 167919 191806 127988 87295 518230 220022 533631 189147 217773 184039 252585 265888 128315 366537 743950 743537 745365 700988 SM 18:1;2O/18:0 96634823 39229381 46535131 29109016 27473767 106099460 51768126 112368179 38090524 55523648 42294965 50150503 77393166 37049749 89705426 133726319 131926447 129586323 129190463 SM 18:1;2O/19:0 477862 220149 242869 160420 141810 606570 303515 642844 237376 284855 261028 272584 378363 162837 423153 859245 880088 862285 790361 SM 18:1;2O/20:0 10429513 4593813 5242721 3123605 2758344 12947899 6588423 14356810 4816695 6459395 5964624 4779427 8317015 3487100 9203963 15887671 16105272 15332368 14860390 SM 18:1;2O/22:0 3304550 1735524 1914966 1270901 1462031 2935303 2362994 3447520 1722376 1970758 2251947 1573743 2760059 1497392 2796115 3754529 3695962 3610680 3381666 SM 18:1;2O/24:0 1549781 1406641 2185403 220034 1444126 3621503 2515129 4302009 280667 292186 2371509 1834087 3289179 1604257 2954344 1570220 1611532 1420531 1572586 SM 18:2;2O/18:0 11807879 5464216 5142208 3345648 5033424 10441121 3306201 9984991 6223508 3553142 1300703 7936418 4744106 1800726 5802966 19895021 20233215 19934361 19524559 SM 18:2;2O/22:0 29727215 12314057 13990645 7079869 9766759 36227606 14270571 36520863 16990522 16093311 10200032 20514424 19535996 8222131 27488878 44296906 44817127 44160759 44004351 HexCer 18:0;O2/18:0 993210 334324 490360 106868 183814 862504 601924 1047232 386617 544087 522850 849719 144907 472565 1564366 1622709 1506099 1389572 HexCer 18:0;O2/24:2;O 581860 308459 288079 191092 314148 431207 406681 529554 342260 293928 336102 319028 496823 274753 503930 601430 571942 504501 543034 HexCer 18:1;O2/18:0 2119640 1347662 1644291 621706 876269 1700313 2092015 1875797 1502331 1487268 2183749 1510442 2172579 842087 1715186 1747006 1570612 1486153 1631368 HexCer 18:1;O2/18:0;O 2782073 1488717 1271083 717459 1115288 2423557 1932047 2954504 1292803 1415062 1505536 1396606 1741387 997070 2161331 4373208 4388643 3844563 3760710 HexCer 18:1;O2/20:0 1680106 849155 1111090 422379 520905 521434 1363835 1373696 1022023 913277 1574200 942633 1636120 584181 1103403 1011271 1347661 1025669 803002 HexCer 18:1;O2/20:0;O 5906630 2997999 3198568 1247758 1999663 4926213 4256818 6154600 3749653 3265543 3783922 2871629 3358040 1897479 3527775 7148309 7332955 6540706 6098103 HexCer 18:1;O2/22:1;O 5195455 1757429 1771516 725369 1456978 5252944 2640193 5550611 2828377 2493429 1701341 2435604 1899659 1132712 2623305 7247430 7484548 7266358 7041389 HexCer 18:1;O2/24:0;O 3960001 1880055 3936597 2375242 2614356 2061578 3241995 2971697 2050444 2825702 4168159 746431 3804361 3451003 3714633 2117268 2228093 1418405 1217492 HexCer 18:2;O2/22:0;O 4983024 1731334 1763766 704542 1505400 4028661 2636498 6261490 2760480 2334655 1591369 2404987 1773197 1100323 2426172 5008989 7401646 7250513 7121388 HexCer 36:1;O3 213590 126879 111541 73691 85454 147449 149218 196787 97144 101498 143577 116388 142487 93880 211732 210102 208222 202505 179820 HexCer 38:1;O3 160591 110286 88139 58989 82227 89612 103826 122326 80086 86456 142324 81595 153212 89273 150292 102611 115475 37363 95648 HexCer 38:1;O4 76017731 33230105 37260445 18903670 26119594 91212637 37603084 91471031 45240257 42953237 26671600 54905069 50968213 21711867 71225122 107504245 108671075 107563332 107153132 HexCer 40:1;O3 358230 272399 263506 194231 238964 259344 284193 301700 244689 243590 293920 244941 373054 238208 370875 273502 278867 265907 240721 HexCer 43:2;O3 1794218 1096186 1380843 838144 1147251 1288548 1675983 1606522 1056094 1383570 1735694 786433 1689384 1350043 1637012 1419268 1476403 1317046 1185648 HexCer 44:2;O3 2144116 814688 1369982 613117 764130 1752568 1465933 2160794 1123407 1076468 1464588 893776 1871857 798371 1596000 2167693 2289735 2146881 1900058 HexCer 18:0;O2/24:0;O 7871689 2663475 3898041 1110171 1917329 7308029 4982197 8415940 4360172 3534275 4442567 4040866 5752758 1706016 5195008 9918122 10096758 9693855 9441615 HexCer 18:1;O2/23:0;O 9008173 3582247 4439607 1896196 2942497 8155280 5833833 8306807 4662570 3718434 4996810 4353786 6848564 3134040 6503738 11226075 9942555 9237330 9107979 HexCer 42:1;O3 14743130 6365215 8092071 3162279 5072773 14309754 10698809 15753948 8945838 8147960 9202171 8701104 11804654 4476770 11786702 18098719 18287174 17661743 17390615 HexCer 42:3;O3 2589235 1590136 2943597 2199370 2078354 1860480 1988314 2186143 2019757 2195241 2755470 1054975 2615506 2690960 2326672 2209967 2400407 2081512 1917852 DG 34:0 122513 96380 89764 79133 83253 94216 85374 97820 86235 91316 93342 98027 104554 93161 114388 118749 127944 131605 122569 DG 42:5 523712 499304 480823 477511 483841 502268 508343 496115 513192 510412 508307 505478 518914 488729 493408 501073 517569 509128 484645 MG 16:0 383523 413835 404755 358006 442076 488737 404168 322100 537109 412822 218818 497778 344607 280896 294919 535997 631636 631166 552929 MG 18:0 690487 719950 769572 593438 693047 820934 773314 655178 844995 725024 595296 746915 630646 684436 556150 1021526 1054356 1056506 1058093 DG 16:1_18:0 539916 248630 333156 238294 271105 495496 289561 496729 272236 269731 314160 373316 550291 304004 611632 682802 765400 650924 718176 DG 16:0_20:4 533396 573035 395296 287783 426752 446065 250649 374027 443863 246162 152125 430840 122411 315945 138643 846351 848456 813558 790828 DG 18:0_18:1 479263 208916 215056 136576 145971 377231 224158 439990 189654 242242 234954 337502 375141 214424 431290 546399 627580 602168 556602 DG 18:0_20:4 2556298 2179835 1513334 1293666 1708241 2905203 1169700 2384525 2010113 1421945 924632 2327912 573473 1214555 788692 4800467 4874922 4822932 4771284 DG 18:0_22:6 133239 118600 107256 92961 100103 138884 108173 132077 121919 108817 110729 139795 110891 102917 126320 175871 183782 185761 178213 TG 14:0_14:0_16:0 157216 152337 145928 145099 144084 162660 156840 147993 155468 156394 152228 155369 158182 147249 145338 154701 154772 151849 141306 TG 14:0_15:0_16:0 136719 171945 134284 123061 163189 134674 173051 124583 136789 129586 136026 176859 157392 137488 161410 140179 117467 171442 110740 TG 14:0_16:0_16:0 277322 286057 225330 211256 257433 234752 266764 260902 252681 275878 278917 247104 266161 230442 264825 279112 272056 266365 221044 TG 14:0_16:0_16:1 97103 212622 94933 110278 96198 246653 101494 56476 207931 108249 210472 50145 76008 104579 16487 24732 126923 46902 98257 TG 14:0_16:1_18:1 65036 118401 97555 191878 95080 85284 84291 79258 104082 113688 76092 85979 72067 116192 87091 100671 89972 99921 102943 TG 15:0_16:0_16:0 230198 234364 200047 192980 206307 228066 221580 189183 206143 206371 204308 230799 226433 190896 214531 202306 218494 186398 177766 TG 16:0_16:0_16:1 106621 55241 96058 35727 102369 120106 111265 107315 103825 89160 104758 45842 78937 100404 69219 115365 116795 105667 86867 TG 16:0_16:1_18:1 120204 116981 105803 109736 114158 138484 123265 124711 118639 142451 114726 117545 120372 117977 112958 130403 135581 130583 123384 TG 18:0_18:0_18:0 194962 185909 177855 175061 181839 187884 187675 178637 186824 190868 191601 188233 188997 177700 181240 182048 189219 180371 178610 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time Formula Neutal Mass CAR 12:0 2.19 C19H37NO4 343.2745 CAR 14:0 3.08 C21H41NO4 371.3044 CAR 14:1 2.39 C21H39NO4 369.291 CAR 16:0 2.42 C23H45NO4 399.3351 CAR 18:0 3.29 C25H49NO4 427.3651 CAR 18:1 2.6 C25H47NO4 425.3506 NAE 18:1 3.37 C20H39NO2 325.298 Oleoyl-EA 3.18 C20H39NO2 325.2978 Palmitoyl-EA 3.19 C18H37NO2 299.2841 Stearoyl-EA 4.02 C20H41NO2 327.3136 LPC 0:0/16:0 2.42 C24H50NO7P 495.3327 LPC 0:0/18:0 3.27 C26H54NO7P 523.3638 LPC 0:0/18:1 2.6 C26H52NO7P 521.3482 LPC 16:0/0:0 2.62 C24H50NO7P 495.3335 LPC 16:1/0:0 1.98 C24H48NO7P 493.3151 LPC 17:0/0:0 3.05 C25H52NO7P 509.3475 LPC 18:0/0:0 3.47 C26H54NO7P 523.3642 LPC 18:1/0:0 2.78 C26H52NO7P 521.3487 LPC 18:3/0:0 2.62 C26H48NO7P 517.3147 LPC 20:1/0:0 3.57 C28H56NO7P 549.3793 PC 14:0_16:0 7.31 C38H76NO8P 705.5317 PC 15:0_16:0 8.18 C39H78NO8P 719.5454 PC 16:0_16:0 9.18 C40H80NO8P 733.5646 PC 16:0_16:1 7.58 C40H78NO8P 731.548 PC 16:0_17:0 10.21 C41H82NO8P 747.5762 PC 16:0_17:1 8.48 C41H80NO8P 745.5605 PC 16:0_18:0 11.46 C42H84NO8P 761.5956 PC 16:0_18:1 9.48 C42H82NO8P 759.5803 PC 16:0_18:2 8.01 C42H80NO8P 757.563 PC 16:0_20:0 11.87 C44H88NO8P 789.6256 PC 16:0_20:3 11.46 C44H82NO8P 783.5771 PC 16:0_20:4 7.79 C44H80NO8P 781.5641 PC 16:0_22:4 9.23 C46H84NO8P 809.5926 PC 16:0_22:6 7.45 C46H80NO8P 805.5634 PC 17:0_18:1 10.81 C43H84NO8P 773.5948 PC 18:0_18:1 11.54 C44H86NO8P 787.6115 PC 18:0_19:1 12.13 C45H88NO8P 801.6297 PC 18:0_20:4 9.87 C46H84NO8P 809.595 PC 18:0_22:3 11.99 C49H92NO8P 853.6594 PC 18:0_22:4 11.46 C48H88NO8P 837.6238 PC 18:0_22:6 9.37 C48H84NO8P 833.5943 PC 18:1_18:1 9.75 C44H84NO8P 785.594 PC 18:1_20:1 11.61 C46H88NO8P 813.6244 PC 18:1_22:0 12.31 C48H94NO8P 843.6748 PC 18:1_22:1 11.99 C48H92NO8P 841.6611 PC 32:0 10.26 C40H80NO8P 733.5621 PC 32:1 7.56 C40H78NO8P 731.548 PC 33:0 10.21 C41H82NO8P 747.5759 PC 33:1 8.46 C41H80NO8P 745.5605 PC 34:2 8.01 C42H80NO8P 757.5633 PC 35:0 11.79 C43H86NO8P 775.6124 PC 35:1 10.37 C43H84NO8P 773.5948 PC 36:2 10.19 C44H84NO8P 785.5931 PC 36:3 8.8 C44H82NO8P 783.5814 PC 37:7 11.63 C45H76NO8P 789.5306 PC 38:3 11.24 C46H86NO8P 811.6119 PC 39:1 12.12 C47H92NO8P 829.6663 PC 42:1 12.77 C50H98NO8P 871.6948 PC 42:2 12.25 C50H96NO8P 869.6905 PC O-16:0_16:0 10.84 C40H82NO7P 719.5826 PC O-16:0_18:0 11.87 C42H86NO7P 747.6161 PC O-22:2_20:4 11.88 C50H90NO7P 847.6533 PC O-33:0 11.63 C41H84NO7P 733.5972 PC O-35:1 11.43 C43H86NO7P 759.6202 PC O-35:8 11.14 C43H72NO7P 745.5003 PC O-36:1 11.91 C44H88NO7P 773.6255 PC O-37:9 11.31 C45H74NO7P 771.5153 PC O-38:1 12.24 C46H92NO7P 801.6596 PC O-38:2 11.87 C46H90NO7P 799.6542 PC O-39:8 12.13 C47H80NO7P 801.5621 PC O-40:1 12.21 C48H96NO7P 829.6953 PC O-40:6 11.29 C48H86NO7P 819.6211 LPE 0:0/16:0 2.7 C21H44NO7P 453.2854 LPE 0:0/18:1 2.62 C23H46NO7P 479.3079 LPE 0:0/20:1 3.47 C25H50NO7P 507.3387 LPE 16:0/0:0 2.7 C21H44NO7P 453.2854 LPE 18:0 3.55 C23H48NO7P 481.317 LPE 18:1/0:0 2.87 C23H46NO7P 479.3013 LPE 18:2 1.09 C23H44NO7P 477.2821 LPE 20:1/0:0 3.47 C25H50NO7P 507.3388 LPE 22:1 4.35 C27H54NO7P 535.3698 LPE O-16:1 3.08 C21H44NO6P 437.2895 LPE O-18:1 3.9 C23H48NO6P 465.3218 LPE O-18:2 3.23 C23H46NO6P 463.3063 PE 16:0_18:0 11.14 C39H78NO8P 719.5464 PE 16:0_18:1 9.63 C39H76NO8P 717.5322 PE 16:0_22:6 7.78 C43H74NO8P 763.5161 PE 18:0_18:1 11.44 C41H80NO8P 745.567 PE 18:0_18:4 8.01 C41H74NO8P 739.5167 PE 18:0_20:1 11.88 C43H84NO8P 773.5953 PE 18:0_20:3 11.54 C43H80NO8P 769.562 PE 18:0_20:4 10.19 C43H78NO8P 767.5482 PE 18:0_22:2 11.87 C45H86NO8P 799.6134 PE 18:0_22:6 9.83 C45H78NO8P 791.548 PE 18:1_18:1 10.09 C41H78NO8P 743.5482 PE 18:1_20:1 11.54 C43H82NO8P 771.5878 PE O-16:0_18:2 11.14 C39H76NO7P 701.5365 PE O-17:0_20:2 11.99 C42H82NO7P 743.5825 PE O-18:0_18:2 11.86 C41H80NO7P 729.5686 PE O-42:10 10.96 C47H76NO7P 797.5337 PE P-18:0_22:4 11.79 C45H82NO7P 779.5842 PS 18:0_20:4 7.88 C44H78NO10P 811.5291 PS 40:2 11.56 C46H86NO10P 843.5951 PS 40:4 9.36 C46H82NO10P 839.561 3-ketosphinganine 3 C18H37NO2 299.2885 SM 18:0;2O/16:0 7.87 C39H81N2O6P 704.5871 SM 18:0;2O/18:0 10.04 C41H85N2O6P 732.6148 SM 18:0;2O/20:0 11.72 C43H89N2O6P 760.6448 SM 18:0;2O/22:0 12.12 C45H93N2O6P 788.6865 SM 18:1;2O/14:0 5.93 C37H75N2O6P 674.5354 SM 18:1;2O/16:0 7.26 C39H79N2O6P 702.5677 SM 18:1;2O/17:0 8.15 C40H81N2O6P 716.5799 SM 18:1;2O/18:0 9.14 C41H83N2O6P 730.5985 SM 18:1;2O/19:0 10.38 C42H85N2O6P 744.6099 SM 18:1;2O/20:0 11.44 C43H87N2O6P 758.6284 SM 18:1;2O/22:0 11.87 C45H91N2O6P 786.6719 SM 18:1;2O/24:0 12.01 C47H95N2O6P 814.6853 SM 18:2;2O/18:0 7.58 C41H81N2O6P 728.5803 SM 18:2;2O/22:0 11.54 C45H89N2O6P 784.6435 HexCer 18:0;O2/18:0 10.26 C42H83NO8 729.6056 HexCer 18:0;O2/24:2;O 9.76 C48H91NO9 825.6685 HexCer 18:1;O2/18:0 9.36 C42H81NO8 727.5933 HexCer 18:1;O2/18:0;O 8.81 C42H81NO9 743.5906 HexCer 18:1;O2/20:0 11.51 C44H85NO8 755.6252 HexCer 18:1;O2/20:0;O 11.24 C44H85NO9 771.62 HexCer 18:1;O2/22:1;O 11.29 C46H87NO9 797.6387 HexCer 18:1;O2/24:0;O 12.13 C48H93NO9 827.6856 HexCer 18:2;O2/22:0;O 11.3 C46H87NO9 797.6388 HexCer 36:1;O3 6.38 C42H81NO9 743.5894 HexCer 38:1;O3 7.76 C44H85NO9 771.6199 HexCer 38:1;O4 11.54 C44H85NO10 787.6116 HexCer 40:1;O3 9.71 C46H89NO9 799.6537 HexCer 43:2;O3 11.86 C49H93NO9 839.6859 HexCer 44:2;O3 12.03 C50H95NO9 853.699 HexCer 18:0;O2/24:0;O 11.95 C48H95NO9 829.6972 HexCer 18:1;O2/23:0;O 11.97 C47H91NO9 813.6669 HexCer 42:1;O3 11.94 C48H93NO9 827.6817 HexCer 42:3;O3 11.98 C48H89NO9 823.6473 DG 34:0 12.16 C37H72O5 596.537 DG 42:5 12.61 C45H78O5 698.5876 MG 16:0 3.55 C19H38O4 330.2772 MG 18:0 4.33 C21H42O4 358.3083 DG 16:1_18:0 11.91 C37H70O5 594.5229 DG 16:0_20:4 11.41 C39H68O5 616.5066 DG 18:0_18:1 12.18 C39H74O5 622.5543 DG 18:0_20:4 11.92 C41H72O5 644.5389 DG 18:0_22:6 12.21 C43H72O5 668.5426 TG 14:0_14:0_16:0 13.57 C47H90O6 750.6724 TG 14:0_15:0_16:0 13.79 C48H92O6 764.6888 TG 14:0_16:0_16:0 14.05 C49H94O6 778.7045 TG 14:0_16:0_16:1 13.62 C49H92O6 776.6885 TG 14:0_16:1_18:1 13.67 C51H94O6 802.7041 TG 15:0_16:0_16:0 14.3 C50H96O6 792.7199 TG 16:0_16:0_16:1 14.09 C51H96O6 804.7196 TG 16:0_16:1_18:1 14.09 C53H98O6 830.7359 TG 18:0_18:0_18:0 16.93 C57H110O6 890.8292 METABOLITES_END #END