#METABOLOMICS WORKBENCH ewlim2024_20240615_180614 DATATRACK_ID:4927 STUDY_ID:ST003271 ANALYSIS_ID:AN005357 PROJECT_ID:PR002030 VERSION 1 CREATED_ON June 18, 2024, 9:59 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 for Biological Studies 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, California, 92037, USA PR:EMAIL ewlim2024@gmail.com PR:PHONE (858) 453-4100 PR:FUNDING_SOURCE R01CA234245 #STUDY ST:STUDY_TITLE Impact of serine supplementation following treatment with ST:STUDY_TITLE serine/glycine-depleted diet ST:STUDY_SUMMARY We analyzed metabolites in the retina, choroid/RPE, plasma, and paw skin from ST:STUDY_SUMMARY mice that were previously on control or serine/glycine-depleted diet and then ST:STUDY_SUMMARY switched over to a control or serine-supplemented diet. ST:INSTITUTE Salk Institute for Biological Studies ST:DEPARTMENT Molecular and Cell Biology Laboratory ST:LABORATORY Metallo Lab ST:LAST_NAME Lim ST:FIRST_NAME Esther ST:ADDRESS 10010 N Torrey Pines Rd 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 months SU:WEIGHT_OR_WEIGHT_RANGE 25-45 g SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER The Scripps Research Institute Vivarium SU:ANIMAL_HOUSING 5/cage SU:ANIMAL_LIGHT_CYCLE 12h dark/12 h light SU:ANIMAL_FEED Special diets; see group labeling SU:ANIMAL_WATER Ad libitum #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 - LMRI_DietRev_Skin_20B2 Treatment:Paw skin control | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20B2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20B3 Treatment:Paw skin control | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20B3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20B4 Treatment:Paw skin control | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20B4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20C2 Treatment:Paw skin control | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20C2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20C3 Treatment:Paw skin control | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20C3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20D1 Treatment:Paw skin -SG diet | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20D1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20D2 Treatment:Paw skin -SG diet | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20D2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20D3 Treatment:Paw skin -SG diet | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20D3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20D4 Treatment:Paw skin -SG diet | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20D4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20D5 Treatment:Paw skin -SG diet | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20D5.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20H1 Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20H1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20H2 Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20H2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20H3 Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20H3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20H4 Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20H4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20H5 Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20H5.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20J1 Treatment:Paw skin Control rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20J1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20J2 Treatment:Paw skin Control rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20J2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20J3 Treatment:Paw skin Control rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20J3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20J4 Treatment:Paw skin Control rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20J4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Skin_20J5 Treatment:Paw skin Control rescue | Sample source:Mouse paw skin RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Skin_20J5.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 C until analysis CO:SAMPLE_TYPE Skin #TREATMENT TR:TREATMENT_SUMMARY Mice were fed control or serine/glycine-depleted (-SG) diet for 12 months. After TR:TREATMENT_SUMMARY 12 months, a subset of the mice that were on the -SG diet were switched back to TR:TREATMENT_SUMMARY either the control or supplemented diet for 4 months. #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%; 27 min, CH:FLOW_GRADIENT 82% B; and 30 min, 82% B CH:FLOW_RATE 0.5 mL/min CH:COLUMN_TEMPERATURE 40 #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 following format: Precursor ion MS:MS_COMMENTS -> Product ion. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized ion count/mg of protein MS_METABOLITE_DATA_START Samples LMRI_DietRev_Skin_20B2 LMRI_DietRev_Skin_20B3 LMRI_DietRev_Skin_20B4 LMRI_DietRev_Skin_20C2 LMRI_DietRev_Skin_20C3 LMRI_DietRev_Skin_20D1 LMRI_DietRev_Skin_20D2 LMRI_DietRev_Skin_20D3 LMRI_DietRev_Skin_20D4 LMRI_DietRev_Skin_20D5 LMRI_DietRev_Skin_20H1 LMRI_DietRev_Skin_20H2 LMRI_DietRev_Skin_20H3 LMRI_DietRev_Skin_20H4 LMRI_DietRev_Skin_20H5 LMRI_DietRev_Skin_20J1 LMRI_DietRev_Skin_20J2 LMRI_DietRev_Skin_20J3 LMRI_DietRev_Skin_20J4 LMRI_DietRev_Skin_20J5 Factors Treatment:Paw skin control | Sample source:Mouse paw skin Treatment:Paw skin control | Sample source:Mouse paw skin Treatment:Paw skin control | Sample source:Mouse paw skin Treatment:Paw skin control | Sample source:Mouse paw skin Treatment:Paw skin control | Sample source:Mouse paw skin Treatment:Paw skin -SG diet | Sample source:Mouse paw skin Treatment:Paw skin -SG diet | Sample source:Mouse paw skin Treatment:Paw skin -SG diet | Sample source:Mouse paw skin Treatment:Paw skin -SG diet | Sample source:Mouse paw skin Treatment:Paw skin -SG diet | Sample source:Mouse paw skin Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin Treatment:Paw skin High serine rescue | Sample source:Mouse paw skin Treatment:Paw skin Control rescue | Sample source:Mouse paw skin Treatment:Paw skin Control rescue | Sample source:Mouse paw skin Treatment:Paw skin Control rescue | Sample source:Mouse paw skin Treatment:Paw skin Control rescue | Sample source:Mouse paw skin Treatment:Paw skin Control rescue | Sample source:Mouse paw skin Cer d18:1/14:0 4.994197 5.028954059 5.355774369 6.196536392 6.672178351 10.25256771 5.665478688 6.666832906 5.461108369 5.92374284 6.203601384 4.207017525 3.724001561 4.413352432 3.502558531 4.369686971 3.808812905 6.330419245 5.486839622 5.995304717 Cer d18:1/16:0 56.96837461 95.74873386 69.55112943 75.90712757 58.2437605 114.6467488 63.98969778 53.01935516 61.55014003 53.97434953 79.46133323 68.93728122 55.06168141 71.66780082 64.61221719 61.2934226 75.17729608 93.50676646 80.49507114 79.78762336 Cer d18:1/16:1 3.814998466 5.383949848 5.056870728 5.691347962 4.13298142 5.387142957 4.72612649 4.495674701 4.110527478 3.491614339 6.516721408 5.992798582 3.882845229 4.694805888 4.113714586 4.915310179 5.277682456 7.244076341 6.616740689 5.056399449 Cer d18:1/18:0 25.82456136 39.28971887 37.52344656 43.25724914 32.9915431 46.46917271 35.98030453 30.42937806 36.55072608 37.64625557 37.61764099 35.42098838 32.91865959 34.51264922 34.66282576 32.90500406 37.27535879 38.02889113 34.09655345 34.5520809 Cer d18:1/18:1 5.242762823 7.914992736 8.921095518 13.14292395 8.462708562 11.9119792 9.928221686 5.741614169 7.179584164 6.61317256 17.13453114 13.00393756 8.535661637 14.38986775 13.6166728 9.18293127 18.65164905 19.66907762 19.24073753 18.66129547 Cer d18:1/20:0 69.47315483 87.53096679 80.68227506 84.47993447 63.74897727 154.5680541 79.14353457 84.02582434 62.24918933 87.48645027 96.09470603 73.67636735 55.77367382 76.24093364 67.98127594 63.62376788 64.73484814 112.5254537 86.6271135 99.53540183 Cer d18:1/22:0 97.90061354 138.0681234 148.9664501 143.9696511 119.9210221 198.1413869 148.9590866 126.9292885 127.781412 128.9980642 134.1801265 122.922786 86.52179983 115.7915237 107.2687903 105.1825005 123.0803457 156.5689006 120.0620839 137.4534856 Cer d18:1/23:0 22.07082978 31.23834461 34.45184521 37.7616687 26.52187592 38.81346722 34.58843476 27.80957167 35.82522361 29.48047 29.49992122 27.36173125 19.52498785 21.62071208 20.6730245 22.5795209 31.968999 28.48879536 26.52600017 25.78205579 Cer d18:1/24:0 126.9502905 180.487734 247.8644994 244.9327811 165.1872522 242.3969092 238.6403661 128.5935482 189.9150892 145.121953 199.3276221 204.8222373 113.9796516 147.7996512 161.4578843 153.935038 190.7475559 179.0444127 173.8828219 148.4437621 Cer d18:1/24:1 69.85238554 119.6358756 118.5896022 148.1190267 112.4918892 124.2071042 110.0416817 114.3938591 124.8924328 126.1323421 117.8449067 105.3622616 103.0327992 106.7038132 93.3412788 92.22265471 114.1116171 116.4727578 109.4160111 106.5022149 Cer d18:1/26:0 64.79597617 77.32676517 83.16655209 98.54449605 62.43451645 130.6778814 127.1982182 40.40625853 71.3406513 45.88716928 93.08146033 99.75254459 42.16120029 67.9647149 71.60788024 63.5648313 70.85956605 58.97188557 59.17505629 56.4397904 DHCer d18:0/16:0 6.658166832 6.780020269 6.276305565 5.965077879 3.784997989 6.215528754 4.133778517 5.337673033 3.753301189 4.655464783 7.489198534 7.157443522 5.01998886 7.030357339 5.830276391 4.018590094 5.249503772 8.27367166 7.003540704 7.038944262 DHCer d18:0/18:0 24.04172489 16.97624828 10.59270144 15.06499348 15.01063019 33.19643979 13.08665889 14.92629435 13.82429232 14.99986013 25.0087543 26.8083435 13.7011608 19.99549935 21.00816224 16.84550143 15.79886414 22.74542804 18.56074878 18.64036342 DHCer d18:0/20:0 42.12544146 36.9041268 32.36004688 31.49991782 36.75243469 76.06324898 30.33579434 22.37927975 23.17243485 23.71903111 54.68995695 69.6237605 24.64507985 36.33968768 49.33214254 37.83499922 31.41978115 44.53011864 35.34070113 34.40489868 DHCer d18:0/22:0 16.46323349 22.92079578 25.09502316 23.4490593 14.96124853 23.41949498 15.2717001 14.56037238 15.19400339 14.06752359 32.76313634 33.07673755 16.46320919 20.04695019 20.97792822 17.9869851 17.04550872 21.788561 20.75000351 17.15960951 DHCer d18:0/24:0 25.19340175 30.25455392 36.96280959 34.01251922 18.86270241 32.93565106 24.39907859 14.86307633 20.01618424 14.29207275 43.98469377 48.27927973 17.8017094 24.18973482 26.17337167 25.74855815 25.3977357 31.3134256 24.49113685 19.31258908 doxDHCer d18:0/18:0 0.521686739 0.531128293 0.448661184 0.417823352 0.468428947 2.52031563 1.12419345 1.424213263 1.390004787 1.854818261 0.264303959 0.210651847 0.258479153 0.310026769 0.241953659 0.40767786 0.749965348 0.643013245 0.710711615 0.537231125 doxDHCer d18:0/20:0 4.530945935 3.830356088 3.788815471 3.038899094 2.495682304 11.97804785 8.548377913 6.885684197 6.045454251 7.232852663 2.270551314 2.078310003 1.689874902 2.057467542 1.910855301 2.287338657 4.578301908 4.372665995 4.09349438 3.722160134 doxDHCer d18:0/22:0 7.200090542 6.4124673 6.830225376 7.08025073 4.152421755 18.9860867 14.17284492 12.35575357 10.35452674 13.86467851 3.960308238 3.827449681 3.441941751 3.822278877 2.972061278 3.504854362 6.834032285 6.651272713 7.189216852 5.72915725 doxSA-C18:0 7.658253334 9.411358288 10.75744555 12.68769464 6.057167444 13.70736165 19.94227904 12.09676445 7.500386461 16.35488299 4.001489462 4.187362884 3.043376989 5.062342796 3.716912406 4.176952152 8.081358979 6.021457273 8.23298623 4.644257738 Gluc/Gal-Cer d18:1/16:0 72.27246923 123.6695969 148.4223075 199.3351222 101.7385797 190.984 131.5969355 121.5038781 166.5689948 155.1999991 189.0243318 173.6761915 155.6837342 129.6175307 123.261318 114.4448631 133.9002563 147.7303676 177.4805436 148.6543675 Gluc/Gal-Cer d18:1/18:0 94.81371107 198.0987019 150.0341466 222.6849356 118.2521831 186.2837948 118.0825786 155.3262163 252.067 239.5341524 217.307271 170.6211371 198.4941152 187.2709875 124.4915125 142.0923908 190.3574542 181.4176753 226.0786599 192.5154224 Gluc/Gal-Cer d18:1/20:0 92.74760274 183.5679666 143.924552 225.6248257 121.565149 209.435423 126.1337988 152.4468031 282.5421476 225.8775873 228.7300417 173.2059699 217.8595707 187.7087463 147.2702663 153.3159037 51.69251834 166.3192745 239.2793854 209.958583 Lact-Cer d18:1/18:0 1.307865047 6.329969463 5.483520261 6.90655874 5.425423902 3.665280729 3.402931261 3.877749103 8.526536099 9.669526751 7.374186578 6.937665405 8.797052594 7.260264062 6.024190017 11.20632664 5.547145753 3.667103611 3.368252182 5.143926111 SA-C18:0 21.4466279 35.00308857 37.49943806 42.22407896 22.73831254 27.19882525 27.59854265 24.44081458 26.82116663 26.81472214 36.4585079 38.20717875 20.94320288 27.58661614 27.14392074 20.05607871 29.64203186 24.32664798 25.71273321 22.01553099 SM 32:1 159.9069194 128.6960823 178.7676068 243.8707481 130.7002355 133.7519294 156.2573732 161.9526771 207.6563807 176.2835034 310.6688005 249.4143928 221.3098331 175.1960653 196.9240179 113.6787641 231.2445994 179.133548 198.6390777 174.299742 SM 32:2 0.445369042 0.91276395 0.951812617 1.340387474 0.91556306 1.050061384 1.059822061 1.272563516 1.402502224 1.888874835 1.798157568 1.265543766 1.496064671 1.288076317 1.132683261 1.335963603 1.033783391 1.135797378 1.901104378 1.01777877 SM 34:1 1753.474509 3124.685981 3327.500087 4544.904435 2578.225647 4184.82448 3504.119139 3243.30777 4473.302701 3918.600995 4780.508565 4204.692101 3849.899675 3006.310094 3191.539055 3038.684195 4328.082458 4002.499377 4508.712938 3794.390123 SM 34:2 49.33014709 101.4544627 114.8779024 156.348103 104.4084541 121.9116545 140.9623393 123.6274681 167.9357691 153.3565752 168.0162171 150.591027 136.3795125 102.156801 115.0414775 105.2408683 112.934328 103.1688443 137.4871497 112.2892422 SM 36:1 480.5268218 929.7387929 1060.107861 1477.219 886.4227045 1006.282113 1132.602136 1135.321534 1897.631478 1781.214491 1633.261596 1493.932793 1406.917062 1114.281207 1105.115512 1193.576601 1338.780782 1098.745368 1312.402922 1173.425194 SM 36:2 23.05006354 54.79230218 56.71358528 86.28078695 61.90673597 64.82981401 79.10784532 66.26665975 108.2557109 104.3302294 82.92296229 81.67264346 76.09879687 63.10876907 63.26416612 69.25677177 57.13848257 52.06771081 66.35544845 57.29786813 SM 38:1 311.1512989 532.794834 675.6788785 924.2222805 529.5425862 597.8217445 753.8838113 679.7076872 1050.170167 836.9465306 948.4344191 819.3391011 778.8100236 558.898717 576.2326301 644.8203735 757.4700171 825.6467052 979.5526234 736.8942804 SM 38:2 14.23429782 28.64813475 29.18087025 39.35278015 23.94233139 35.79166885 29.91814382 36.04298843 38.47530684 38.57916421 46.02705088 36.25731753 33.20200747 29.34506472 30.40970768 26.50593646 31.02982109 41.09084994 45.05450253 34.85157779 SM 42:1 189.1805108 490.6283425 500.1402221 862.8288905 397.8183159 477.0511759 603.3046011 403.9279242 1011.737072 651.5128694 853.7759976 733.9272645 696.1083049 532.0589561 441.3755546 534.1147212 673.5282893 516.984801 840.4700786 571.1375605 SM 42:2 960.5973833 2370.319402 2537.730942 3386.364012 2274.652797 2547.390027 2838.595436 2559.647904 4105.973127 3453.090237 3383.334664 3053.308541 3199.890982 2541.59305 2248.425912 2534.194769 3617.320973 2650.772479 3430.715176 2473.895343 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor ion m/z Product ion m/z Cer d18:1/14:0 492.4 264.2 Cer d18:1/16:0 520.5 264.2 Cer d18:1/16:1 518.5 264.2 Cer d18:1/18:0 548.5 264.2 Cer d18:1/18:1 546.5 264.2 Cer d18:1/20:0 576.5 264.2 Cer d18:1/22:0 604.5 264.2 Cer d18:1/23:0 618.6 264.2 Cer d18:1/24:0 632.6 264.2 Cer d18:1/24:1 630.6 264.2 Cer d18:1/26:0 660.6 264.2 DHCer d18:0/16:0 540.5 522.5 DHCer d18:0/18:0 568.5 550.5 DHCer d18:0/20:0 596.5 578.5 DHCer d18:0/22:0 624.6 606.6 DHCer d18:0/24:0 652.6 634.6 doxDHCer d18:0/18:0 552.5 268.3 doxDHCer d18:0/20:0 580.5 268.3 doxDHCer d18:0/22:0 608.6 268.3 doxSA-C18:0 286.4 268.4 Gluc/Gal-Cer d18:1/16:0 682.6 264.2 Gluc/Gal-Cer d18:1/18:0 710.6 264.2 Gluc/Gal-Cer d18:1/20:0 738.6 264.2 Lact-Cer d18:1/18:0 872.7 264.2 SA-C18:0 302.4 284.4 SM 32:1 675.5 184.1 SM 32:2 673.5 184.1 SM 34:1 703.6 184.1 SM 34:2 701.6 184.1 SM 36:1 731.6 184.1 SM 36:2 729.6 184.1 SM 38:1 759.6 184.1 SM 38:2 757.6 184.1 SM 42:1 815.7 184.1 SM 42:2 813.7 184.1 METABOLITES_END #END