#METABOLOMICS WORKBENCH ewlim2024_20240615_163552 DATATRACK_ID:4925 STUDY_ID:ST003270 ANALYSIS_ID:AN005356 PROJECT_ID:PR002030 VERSION 1 CREATED_ON June 18, 2024, 10:27 pm #PROJECT PR:PROJECT_TITLE Metabolomic changes in mouse tissues following modulation of serine through the PR:PROJECT_TITLE diet PR:PROJECT_SUMMARY We analyzed metabolites in the retina, choroid/RPE, and plasma from WT and PHGDH PR:PROJECT_SUMMARY heterozygous mice that were fed either a control or serine/glycine-deprived PR:PROJECT_SUMMARY diet. Additionally, we also analyzed metabolites from the retina, choroid/RPE, PR:PROJECT_SUMMARY paw skin, and plasma from mice that were previously on either a control or PR:PROJECT_SUMMARY serine/glycine-deprived diet and then switched back to a control or PR:PROJECT_SUMMARY serine-supplemented diet. PR:INSTITUTE Salk Institute PR:DEPARTMENT Molecular and Cell Biology Laboratory PR:LABORATORY Metallo Lab PR:LAST_NAME Lim PR:FIRST_NAME Esther PR:ADDRESS 10010 N Torrey Pines Rd, La Jolla, CA, 92037, USA PR:EMAIL ewlim2024@gmail.com PR:PHONE (858) 453-4100 PR:FUNDING_SOURCE R01CA234245 #STUDY ST:STUDY_TITLE WT and PHGDH(+/-) mice fed control or -SG diet: Back of eye ST:STUDY_SUMMARY We analyzed metabolites in the retina, choroid/RPE, and plasma from WT and PHGDH ST:STUDY_SUMMARY heterozygous mice that were fed either a control or serine/glycine-deprived ST:STUDY_SUMMARY diet. This study contains back of eye (choroid/RPE) samples. ST:INSTITUTE Salk Institute for Biological Studies ST:LAST_NAME Lim ST:FIRST_NAME Esther ST:ADDRESS 10010 N Torrey Pines Rd, La Jolla, CA, 92037, USA ST:EMAIL ewlim2024@gmail.com ST:PHONE (858) 453-4100 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 20 ST:NUM_MALES 20 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE 12-16 weeks SU:WEIGHT_OR_WEIGHT_RANGE 20-30g SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Phgdh floxed/floxed from the Shigeki Furuya Lab; E2a-Cre mice from JAX SU:ANIMAL_HOUSING 5/cage SU:ANIMAL_LIGHT_CYCLE 12h dark/12h light SU:ANIMAL_FEED Special diets; see group labeling SU:ANIMAL_WATER Ad libitum #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - E_L7A Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L7A.d SUBJECT_SAMPLE_FACTORS - E_L7B Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L7B.d SUBJECT_SAMPLE_FACTORS - E_L7C Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L7C.d SUBJECT_SAMPLE_FACTORS - E_L7D Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L7D.d SUBJECT_SAMPLE_FACTORS - E_L7E Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L7E.d SUBJECT_SAMPLE_FACTORS - E_L8A Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L8A.d SUBJECT_SAMPLE_FACTORS - E_L8B Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L8B.d SUBJECT_SAMPLE_FACTORS - E_L8C Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L8C.d SUBJECT_SAMPLE_FACTORS - E_L8D Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L8D.d SUBJECT_SAMPLE_FACTORS - E_L8E Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L8E.d SUBJECT_SAMPLE_FACTORS - E_L3A Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L3A.d SUBJECT_SAMPLE_FACTORS - E_L3B Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L3B.d SUBJECT_SAMPLE_FACTORS - E_L3C Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L3C.d SUBJECT_SAMPLE_FACTORS - E_L3D Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L3D.d SUBJECT_SAMPLE_FACTORS - E_L3E Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L3E.d SUBJECT_SAMPLE_FACTORS - E_L4A Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L4A.d SUBJECT_SAMPLE_FACTORS - E_L4B Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L4B.d SUBJECT_SAMPLE_FACTORS - E_L4C Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L4C.d SUBJECT_SAMPLE_FACTORS - E_L4D Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L4D.d SUBJECT_SAMPLE_FACTORS - E_L4E Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye RAW_FILE_NAME(Raw file name)=E_L4E.d #COLLECTION CO:COLLECTION_SUMMARY Tissues were collected using Wollenberger clamps pre-cooled to the temperature CO:COLLECTION_SUMMARY of liquid nitrogen and stored at -80℃ until analysis CO:SAMPLE_TYPE Back of eye (choroid/RPE) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY In this cohort, there were wildtype (WT) and PHGDH heterozygous (PHGDH +/-) mice TR:TREATMENT_SUMMARY that were put on either a control amino acid or serine/glycine-depleted diet. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For sphingolipid extraction from retina and choroid/RPE, frozen tissue was SP:SAMPLEPREP_SUMMARY homogenized with a ball mill (Retsch Mixer Mill MM 400) at 30 Hz for 3 min in SP:SAMPLEPREP_SUMMARY 500 μl of −20°C methanol, 400 μL of ice-cold saline, and 100 μL of SP:SAMPLEPREP_SUMMARY ice-cold MilliQ water, spiked with deuterated internal standards as described SP:SAMPLEPREP_SUMMARY earlier. The mixture was then transferred into a 2-ml Eppendorf tube containing SP:SAMPLEPREP_SUMMARY 1 ml of chloroform. The tubes were vortexed for 5 min and centrifuged at 16,000g SP:SAMPLEPREP_SUMMARY at 4°C for 5 min. The lower organic phase was collected, and 2 μL of formic SP:SAMPLEPREP_SUMMARY acid was added to the remaining polar phase, which was re-extracted with 1 ml of SP:SAMPLEPREP_SUMMARY chloroform. Combined organic phases were dried and resuspended in 50 μL of 0.2% SP:SAMPLEPREP_SUMMARY formic acid and 1 mM ammonium formate in methanol. Last, the tubes were SP:SAMPLEPREP_SUMMARY sonicated in a bath sonicator for 10 min and spun at 16,000g for 10 min at 4°C. SP:SAMPLEPREP_SUMMARY For plasma, 50 μl of plasma was extracted with 500 μl of −20°C methanol, SP:SAMPLEPREP_SUMMARY 400 μl of saline, and 100 μl of water spiked with deuterated internal SP:SAMPLEPREP_SUMMARY standards. Chloroform (1 mL) was then added to the tubes. The tubes were SP:SAMPLEPREP_SUMMARY vortexed for 5 min and centrifuged at 16,000g at 4°C for 5 min. The lower SP:SAMPLEPREP_SUMMARY organic phase was collected, and 2 μl of formic acid was added to the remaining SP:SAMPLEPREP_SUMMARY polar phase, which was reextracted with 1 mL of chloroform. Combined organic SP:SAMPLEPREP_SUMMARY phases were dried and resuspended in 100 μl of 0.2% formic acid and 1 mM SP:SAMPLEPREP_SUMMARY ammonium formate in methanol. Next, the tubes were sonicated in a bath sonicator SP:SAMPLEPREP_SUMMARY for 10 min and spun at 16,000g for 10 min at 4°C SP:PROCESSING_STORAGE_CONDITIONS Room temperature SP:EXTRACT_STORAGE 4℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The gradient elution program consisted of the following profile: 0 min, 82% B; 3 CH:CHROMATOGRAPHY_SUMMARY min, 82% B; 4 min, 90% B, 18 min, 99% B; 25 min, 99%, 27 min, 82% B, 30 min, 82% CH:CHROMATOGRAPHY_SUMMARY B. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 6460 CH:COLUMN_NAME Spectra 3µm C8SR column (3 μm particle, 3.0 × 150 mm; Peeke Scientific) CH:SOLVENT_A 100% water; 0.2% formic acid; 2 mM ammonium formate CH:SOLVENT_B 100% methanol; 0.2% formic acid; 1 mM ammonium formate CH:FLOW_GRADIENT 0 min, 82% B; 3 min, 82% B; 4 min, 90% B; 18 min, 99% B; 25 min, 99% B; 27 min, CH:FLOW_GRADIENT 82% B; and 30 min, 82% B CH:FLOW_RATE 0.5 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6460 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Software: Agilent MassHunter Sphingolipid species were analyzed by selective MS:MS_COMMENTS reaction monitoring of the transition from precursor to product ions at MS:MS_COMMENTS associated optimized collision energies, and fragmentor voltages are provided MS:MS_COMMENTS elsewhere (https://doi.org/10.1007/978-1-60761-322-0_22). The m/z values of the MS:MS_COMMENTS precursor and product ions are provided in the metabolite metadata section. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized ion count/mg of protein MS_METABOLITE_DATA_START Samples E_L7A E_L7B E_L7C E_L7D E_L7E E_L8A E_L8B E_L8C E_L8D E_L8E E_L3A E_L3B E_L3C E_L3D E_L3E E_L4A E_L4B E_L4C E_L4D E_L4E Factors Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse back of eye Cer 18:1/16:0 865.5163706 1399.298202 805.8821127 733.9068606 682.7560264 675.5375613 1010.272527 783.7159583 892.1641894 778.7868466 1020.73678 890.4384282 810.7402222 953.3241564 642.0182333 782.8803563 544.1971604 774.5038775 1167.15882 644.7723089 Cer 18:1/18:0 384.1812829 375.6893528 384.2376651 380.9642481 351.6998719 352.9778456 421.7293479 366.6609662 396.4480741 393.1542287 452.9283072 473.3818215 473.9498723 451.3501583 429.8576369 406.2297477 300.1439538 334.3992029 587.5147131 347.4623945 Cer 18:1/20:0 1053.116425 1596.469854 1220.974505 922.7640187 900.5562983 1077.86675 1342.671953 947.5946757 1187.156145 998.818048 1331.320859 1208.009776 1215.119264 1376.534047 1023.062571 1011.542386 1019.829296 965.4711022 1247.685636 893.7909392 Cer 18:1/22:0 901.4712851 1404.938656 897.0171311 853.261433 912.132819 894.031562 1197.037111 826.0024055 1036.893114 903.2676536 1086.758361 1234.040097 1133.067738 1241.751952 917.1915542 775.5510121 782.3775598 791.8018256 1192.11965 776.1480869 Cer 18:1/24:0 830.2337223 1348.205916 848.536063 798.5247 787.914812 772.0529482 1018.668166 796.0272024 909.5560224 831.6233839 943.8668121 1076.986683 993.4135836 1083.889587 838.0514788 766.4062197 869.2352918 676.7954852 964.0293049 669.9894597 Cer 18:1/24:1 642.5883471 917.111886 660.5424708 547.3738963 588.9797417 588.032828 716.0292191 533.208904 680.3943732 588.6420063 783.8040968 772.6162222 686.3854709 787.0284625 490.8726754 627.8073073 588.2160261 499.8288346 803.0501576 473.7008018 DHCer 18:0/16:0 12.6895934 13.54496984 11.71091193 10.78027328 10.01481485 10.58057057 15.12255536 12.2121482 13.10912892 12.62441753 13.37667057 14.5255415 13.1964872 12.98701395 10.74779202 11.74963049 7.598077948 11.5353013 16.21040726 9.684019844 DHCer 18:0/18:0 2.626307512 3.059493868 2.830996577 3.570478965 2.625104411 2.65360865 3.373782379 2.861915688 3.037074624 3.25130725 2.659108416 3.241962284 3.303116143 3.571720422 2.930395578 3.071005614 2.315597269 2.658197069 5.045115703 2.465628123 DHCer 18:0/20:0 3.49667775 3.160058425 2.835840095 5.759603804 3.111469056 3.361134222 3.84480465 3.391137116 3.918766243 3.830434862 3.447285996 3.773919996 3.885466712 3.806208416 3.400559068 3.576598563 2.733460314 3.141567451 5.386866562 3.255316588 DHCer 18:0/22:0 2.700347738 2.350024023 2.750086005 2.082799337 2.199840087 3.196984153 3.337154211 3.17990632 3.208323108 3.338621085 2.930323813 2.928132964 3.128188607 3.658587169 2.908752244 3.051683591 2.842361338 2.905133822 4.832267597 2.930150749 DHCer 18:0/23:0 0.327172976 0.263619847 0.368663182 0.198612529 0.225278862 0.23737134 0.348898817 0.301478008 0.36564753 0.419722138 0.186038919 0.369025431 0.695345192 0.269913611 0.242628959 0.325254063 0.241289409 0.333908663 0.479141419 0.358641838 DHCer 18:0/24:0 1.155045184 1.372795871 1.272416002 1.243761108 1.126318124 1.921848324 1.68117081 1.440522087 1.805497559 1.661784962 1.357847979 1.855751369 1.89496595 1.681976981 1.591144421 1.663718235 1.657672184 1.313343849 2.464449013 1.363335946 DHCer 18:0/24:1 1.463575574 0.898114608 1.225013047 1.024808742 0.810760111 0.949808488 1.717798977 1.464800549 1.388376971 1.24642424 1.489492019 1.519013588 1.031693618 1.561164311 0.86557362 1.29356347 1.00889657 1.221007034 2.340862799 1.310533597 doxDHCer 18:0/18:0 26.135295 39.4068532 27.78237228 30.2867398 22.86847882 116.3031137 79.5121148 105.9052472 112.2837191 108.9410849 27.98687673 38.03112794 30.58373218 43.39186271 30.91656924 126.236977 108.837257 130.0378177 120.5833209 111.4016809 doxDHCer 18:0/20:0 80.60396906 106.9625491 84.32060452 65.32034993 67.62886964 273.6228754 294.2513882 259.0999458 289.0668518 313.7289823 95.51971676 89.45601338 80.75522186 93.18828161 68.21939186 293.2497643 287.7675563 347.6948212 330.3254694 289.2134182 doxDHCer 18:0/22:0 60.99494425 89.93433107 53.43135662 52.9968705 53.56889426 197.6987131 222.3995869 182.0422631 236.7184119 216.6520344 68.84804352 65.82585349 56.56257023 90.10932106 67.80082908 176.9513104 185.5100186 217.0657503 264.5384537 186.3016093 Gluc/Gal-Cer 18:1/16:0 3837.544825 3427.795069 3826.732034 3316.854145 3170.559476 3433.454461 4905.164045 3876.410887 3709.820603 3691.356108 4194.839061 4405.217115 4606.185614 3896.075577 3587.804873 4438.586278 3082.153192 3749.993825 5496.566185 3511.169384 Gluc/Gal-Cer 18:1/18:0 373.2791958 285.7332034 378.8488929 265.8245673 237.4875927 277.0107239 425.7509153 327.0745435 319.169043 326.1139189 402.2655458 363.8396273 345.2947748 404.0292022 272.3427994 354.3614798 286.2883678 269.7149476 443.20061 286.1699288 Gluc/Gal-Cer 18:1/20:0 1444.959696 1020.201308 1335.1987 1221.610321 1106.461177 1007.548324 1639.177401 1385.839103 1299.732049 1286.665323 1455.996531 1410.322467 1570.064097 1376.863369 1268.992714 1361.110794 884.3911445 1124.596489 1566.373783 1132.192945 Gluc/Gal-Cer 18:1/22:0 4974.439879 4237.681081 4998.479981 4031.84773 3893.944048 4111.766664 5931.617795 4512.818047 4313.89605 4215.267786 5535.883804 5621.787865 5536.808097 5334.33265 4573.643664 4781.166824 3753.405997 3931.81721 5866.178413 4090.060683 Gluc/Gal-Cer 18:1/24:0 3266.729019 2928.059839 3530.785229 2745.568732 2598.392002 2616.81182 3667.057572 2903.484895 2687.906136 2964.228457 3659.710089 3631.745127 3829.6904 3575.785503 2959.462377 3216.76439 2368.195567 2382.455747 4094.41796 2518.19215 Gluc/Gal-Cer 18:1/24:1 1243.348224 1039.654837 1732.402683 573.8688419 565.7296172 693.1921743 846.8831336 791.9690101 674.3633717 630.3944105 1652.029462 858.3848121 919.6140065 2292.50394 615.4200238 1059.171138 1062.446909 497.6789985 1504.681858 541.8116244 Lact-Cer 18:1/16:0 47.69557062 53.00630128 42.85877601 38.47341738 36.17865071 39.84312276 69.98325527 51.99214548 57.26091791 49.39581132 47.91892709 58.40053083 57.35961227 40.6097221 46.5870169 47.70158145 39.58510621 43.28415364 72.83723968 46.70060945 Lact-Cer 18:1/18:0 35.42089485 29.89386353 30.38970144 22.73205041 28.17889549 27.78724422 47.06056598 34.80738695 33.89253822 35.93445541 36.05682968 44.08350319 37.54556634 37.80286859 35.82193122 32.34199221 28.046385 30.39345804 36.98408525 24.74503405 Lact-Cer 18:1/20:0 35.35164935 23.79596917 28.29865277 28.89667424 24.48068899 21.42357458 41.27310077 33.47090354 33.12973455 29.66749184 36.57290302 39.04153677 39.63162756 31.76847836 32.19748784 36.18188952 23.91180431 28.30273762 47.82059621 30.79308756 Lact-Cer 18:1/22:0 136.03096 81.17290079 91.41002277 98.5261005 93.92444143 81.72870273 126.8230148 119.5580805 106.7450366 108.1647907 114.1964042 124.7718174 130.3363982 107.6673145 116.6386383 110.2713367 82.28647743 85.33883886 133.4536183 100.1364936 Lact-Cer 18:1/24:0 116.3433714 96.23611798 106.6898127 94.53142426 92.63647771 74.9579454 139.0217654 101.10546 113.065862 106.5486096 121.000224 143.3286804 132.0582826 105.2363173 102.8042986 103.7381781 76.79852234 79.65956846 124.1603173 86.48082559 Lact-Cer 18:1/24:1 22.16584859 23.0982566 16.85502599 20.47579808 23.0239145 14.37674629 25.90476638 24.94877951 23.75452926 21.68205731 23.57999786 27.91955202 28.38811114 19.97900398 24.33754368 21.87370074 18.50706642 18.69166465 27.84207931 20.99955185 SO-C18:1 69.56718737 65.47448393 64.13614563 51.94561057 53.03275998 60.7265435 74.8506399 58.47819863 70.47985735 65.52513739 76.91965819 74.98716392 63.20930654 70.8607175 66.69009275 69.15361713 56.7399885 58.47351741 78.59090039 56.98465308 SA-C18:0 6.634952331 6.203420333 5.860287278 4.782078009 5.304921712 6.886471046 8.160521998 6.558106957 7.855101307 7.601398318 7.845387479 7.516317293 7.416178723 6.563971667 6.607152194 9.234184083 6.548644764 6.326627573 8.233228818 6.393431393 doxSA-C18:0 1.51476168 1.7453479 1.409371624 1.624516727 1.565737275 4.062682131 5.131139982 4.705627822 5.052907636 5.584798657 2.283299216 2.495253165 2.085291293 2.224200625 1.817834081 5.851175315 4.268514728 5.052191811 6.785466968 5.138938651 SM-C14:0 59.75428162 87.52854372 65.2255844 57.01430279 58.15175915 56.80387894 73.93649579 58.0146928 65.31207564 65.96710932 69.43712366 72.32481914 63.64061431 76.10702665 57.74807844 71.32184747 59.83565505 55.71640156 62.08233066 47.32507407 SM-C16:0 11233.26462 9507.675179 10430.65885 10069.21673 9877.067277 8722.426226 11895.93618 10350.4355 10950.81745 11205.67046 10927.17436 11661.72425 11085.21403 11606.01857 10518.48877 11202.69398 7975.363979 9381.573424 12697.5008 8833.824871 SM-C18:0 3794.116576 3176.082029 3571.504035 3517.345783 3498.050134 3233.099662 4050.205494 3635.994008 3694.203019 3802.628189 3714.975243 3986.097555 3974.499269 4110.577653 3875.293879 3767.548432 2910.861897 3208.581866 4396.02551 3268.329068 SM-C18:1 816.6076628 770.7354732 819.3421596 712.9326012 696.5067007 772.8744333 958.2722164 748.8720282 883.4611537 812.7407548 945.6889522 897.1476489 870.5660312 989.8102856 878.8255672 795.4580566 728.7004032 814.4772939 864.6185858 686.8569776 SM-C20:0 7152.710478 5486.071738 6703.072065 6135.088305 6090.054881 5928.841901 7244.735749 6324.900096 6869.161889 6913.720921 6775.353613 6934.692056 7404.133387 7562.790354 7148.259547 6642.009382 5476.944121 5818.837119 7037.679674 5604.880842 SM-C20:1 1235.455048 777.0484092 1158.284079 1085.754379 1034.338399 1014.445547 1171.542833 1093.152785 1244.528784 1232.225043 1103.844309 1027.347444 1212.212588 1322.894058 1344.023326 1137.501214 919.4398784 1040.407226 987.1224412 865.7875428 SM-C22:0 8879.680804 7611.258761 8590.319882 7698.603313 7643.466763 6807.204007 9255.253424 8121.31459 8890.01201 8823.385606 8426.66119 9070.495775 8878.74254 9588.750513 8608.936708 8748.767004 6744.098477 7593.053447 9400.508441 6919.49709 SM-C22:1 3569.826926 2313.721411 3282.71014 3120.632917 2890.417629 2851.661019 3492.749605 3023.668834 3545.785639 3615.953857 3157.252861 3057.99329 3517.453669 3507.964688 3770.659876 3229.37907 2657.246602 3123.02202 3022.856873 2673.505972 SM-C24:0 6311.561253 5773.18968 6232.475958 5398.013804 5519.634985 5415.082211 6363.104082 5886.047972 6379.795931 6497.926853 5973.840004 6626.647535 6493.395411 6773.578532 6387.63124 6214.152353 5075.112242 5572.404209 6753.739168 5067.142597 SM-C24:1 4958.862083 4528.534883 4845.480919 4160.180395 4215.28556 4052.612926 4882.152283 4439.748309 4792.373739 4993.759381 4905.743375 5462.197856 4992.04643 5143.812556 4343.749345 4975.806225 3831.139408 4044.543131 5497.05196 3755.578994 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor ion m/z Product ion m/z Cer 18:1/16:0 538.4 264.3 Cer 18:1/18:0 566.4 264.3 Cer 18:1/20:0 594.4 264.3 Cer 18:1/22:0 622.4 264.3 Cer 18:1/24:0 650.4 264.3 Cer 18:1/24:1 648.4 264.3 DHCer 18:0/16:0 540.4 522.4 DHCer 18:0/18:0 568.4 550.4 DHCer 18:0/20:0 596.4 578.4 DHCer 18:0/22:0 624.4 606.4 DHCer 18:0/23:0 638.4 620.4 DHCer 18:0/24:0 652.4 634.4 DHCer 18:0/24:1 650.4 632.4 doxDHCer 18:0/18:0 552.4 268.3 doxDHCer 18:0/20:0 580.4 268.3 doxDHCer 18:0/22:0 608.4 268.3 Gluc/Gal-Cer 18:1/16:0 700.4 264.2 Gluc/Gal-Cer 18:1/18:0 728.4 264.2 Gluc/Gal-Cer 18:1/20:0 756.4 264.2 Gluc/Gal-Cer 18:1/22:0 784.4 264.2 Gluc/Gal-Cer 18:1/24:0 812.4 264.2 Gluc/Gal-Cer 18:1/24:1 810.4 264.2 Lact-Cer 18:1/16:0 862.4 264.2 Lact-Cer 18:1/18:0 890.4 264.2 Lact-Cer 18:1/20:0 918.4 264.2 Lact-Cer 18:1/22:0 946.4 264.2 Lact-Cer 18:1/24:0 974.4 264.2 Lact-Cer 18:1/24:1 972.4 264.2 SO-C18:1 300.4 282.4 SA-C18:0 302.4 284.4 doxSA-C18:0 286.4 268.4 SM-C14:0 675.4 184.0 SM-C16:0 703.4 184.0 SM-C18:0 731.4 184.0 SM-C18:1 729.4 184.0 SM-C20:0 759.4 184.0 SM-C20:1 757.4 184.0 SM-C22:0 787.4 184.0 SM-C22:1 785.4 184.0 SM-C24:0 815.4 184.0 SM-C24:1 813.4 184.0 METABOLITES_END #END