#METABOLOMICS WORKBENCH ewlim2024_20240613_203104 DATATRACK_ID:4919 STUDY_ID:ST003268 ANALYSIS_ID:AN005354 PROJECT_ID:PR002030 VERSION 1 CREATED_ON June 18, 2024, 11:34 am #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 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. 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/12 h 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 - L7Atest Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L7Atest.d SUBJECT_SAMPLE_FACTORS - L7A Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L7A.d SUBJECT_SAMPLE_FACTORS - L7B Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L7B.d SUBJECT_SAMPLE_FACTORS - L7C Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L7C.d SUBJECT_SAMPLE_FACTORS - L7D Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L7D.d SUBJECT_SAMPLE_FACTORS - L7E Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L7E.d SUBJECT_SAMPLE_FACTORS - L8A Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L8A.d SUBJECT_SAMPLE_FACTORS - L8B Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L8B.d SUBJECT_SAMPLE_FACTORS - L8C Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L8C.d SUBJECT_SAMPLE_FACTORS - L8D Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L8D.d SUBJECT_SAMPLE_FACTORS - L8E Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L8E.d SUBJECT_SAMPLE_FACTORS - L3A Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L3A.d SUBJECT_SAMPLE_FACTORS - L3B Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L3B.d SUBJECT_SAMPLE_FACTORS - L3C Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L3C.d SUBJECT_SAMPLE_FACTORS - L3D Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L3D.d SUBJECT_SAMPLE_FACTORS - L3E Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L3E.d SUBJECT_SAMPLE_FACTORS - L4A Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L4A.d SUBJECT_SAMPLE_FACTORS - L4B Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L4B.d SUBJECT_SAMPLE_FACTORS - L4C Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L4C.d SUBJECT_SAMPLE_FACTORS - L4D Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L4D.d SUBJECT_SAMPLE_FACTORS - L4E Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma RAW_FILE_NAME(Raw file name)=L4E.d #COLLECTION CO:COLLECTION_SUMMARY Blood samples collected into EDTA-coated microvette tubes. EDTA microvettes were CO:COLLECTION_SUMMARY spun at 2,000g at 4 °C for 5 min to obtain plasma, and samples stored at CO:COLLECTION_SUMMARY −80 °C until analysis. CO:SAMPLE_TYPE Blood (plasma) 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 Peeke Scientific Spectra 3um C8SR (150 x 3mm) 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/L MS_METABOLITE_DATA_START Samples L7A L7B L7C L7D L7E L8A L8B L8C L8D L8E L3A L3B L3C L3D L3E L4A L4B L4C L4D L4E Factors Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Control diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:Wild-type | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Control diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Genotype:PHGDH+/- | Treatment:Serine/glycine-depleted diet | Sample source:Mouse plasma Cer 18:1/20:0 283.2066406 51.1743763 224.03116 219.5213987 206.7243852 347.3184501 350.9291753 307.6375226 235.5585066 319.6883191 277.7572093 301.1152728 453.8755956 288.4560207 283.8497472 254.9103919 189.7787859 0.372889446 267.5511633 196.1093368 Cer 18:1/22:0 3198.607619 534.9748084 2111.91308 3205.811138 2866.176236 3830.863485 3559.255178 4723.672848 3478.654243 4748.752199 5223.552319 3460.580009 6297.636716 2728.281315 4239.445737 1557.500872 2253.364161 0.395262812 4564.981275 3463.685761 Cer 18:1/22:1 305.728694 25.21333525 366.608868 425.1124178 299.6494396 342.7636644 378.9294345 488.1818263 464.1707952 375.1301663 487.3366517 419.0275089 491.6464881 385.4050435 427.9790752 164.3693361 199.1729088 0.641369847 278.1814351 226.1672681 Cer 18:1/23:0 893.1169391 169.1727852 830.7978782 551.1147448 573.9098104 497.3056197 812.6001167 608.615916 390.2140048 558.691515 808.6442607 525.8791886 1039.741019 865.7825103 760.0468884 622.9159737 497.1008045 0.529503013 587.5740007 415.77834 Cer 18:1/24:0 2848.489356 765.4942466 2243.454938 3403.88667 2852.605301 3948.101103 4493.856425 5306.827388 3085.258987 4737.656648 4470.223648 3466.411939 6387.099574 3334.714828 4011.75709 1784.372744 3046.584055 0.760694469 4213.720119 3295.256267 Cer 18:1/24:1 2579.028011 982.1550446 1998.172081 3185.057074 2945.450683 2916.121375 3480.92112 3530.5492 2762.901943 3832.704945 3513.732911 3308.949834 4213.988769 3572.608155 2990.009973 1629.933717 2107.726083 0.536960802 2797.528666 2363.156221 DHCer 18:0/16:0 1.651230652 3.829480774 1.150838385 1.673540919 1.48817115 1.567437906 1.144524745 2.267405746 1.485789458 1.881064161 1.876167425 1.78768044 1.808733582 1.327653512 1.705465859 1.45027226 1.337721742 0.042613573 1.872195277 1.921385753 DHCer 18:0/18:0 0.69186726 1.024523858 0.523379554 0.416784557 0.997174874 1.052457337 1.078008027 1.21303574 0.793228877 1.165162208 0.889812821 0.630373803 1.091090836 0.85464587 0.701607797 1.489053169 1.073669 0.024350613 0.814254388 0.826925514 DHCer 18:0/20:0 3.278525737 1.850456537 2.299687994 2.392166524 5.065733379 4.846410997 3.752729567 4.899874351 4.110311323 4.801410845 6.86348105 5.402926082 11.53830115 3.347104009 2.876685638 3.998111102 3.168009402 0.254851306 3.158301235 2.8833587 DHCer 18:0/22:0 18.38219181 9.113957617 15.85187066 13.3654606 18.96575597 21.00628237 17.22564391 23.0852058 24.65472173 28.60228282 41.08318136 22.39415905 64.84334786 15.93246371 18.21307645 15.5030026 15.03573051 0.288886823 22.30212656 17.40863817 DHCer 18:0/23:0 3.977832431 4.244169003 4.137317028 4.865738663 6.327687939 4.674649473 4.70832185 4.807703386 4.464203877 5.834492398 8.415128505 6.824509802 11.7807312 6.350484988 5.922294204 3.346190653 3.327313949 0.182629601 5.220168426 3.871893109 DHCer 18:0/24:0 5.180432933 4.631593991 4.905647494 5.198983375 7.133869209 5.768451178 7.170064979 7.838153052 6.220306349 9.317887131 11.18023638 7.729861478 20.5561389 6.176758791 6.667928124 3.979054966 4.801582446 0.333160665 8.299931209 5.552625617 DHCer 18:0/24:1 12.11430786 7.274119394 13.73282982 7.053933812 11.09129312 7.24073624 7.559484449 9.334285328 8.535987828 11.70309013 18.13531581 13.11819557 30.75220537 10.83007247 9.435016817 10.66474991 7.272205799 0.008578057 6.234649303 5.62462958 doxDHCer 18:0/18:0 0.042991238 0.046427314 0.032185047 0.067953838 0.06039199 0.165736464 0.106260243 0.170893908 0.155005728 0.126108657 0.064475434 0.058453366 0.073771274 0.107597156 0.045313785 0.087166049 0.133880838 0.001088837 0.157143148 0.182034372 doxDHCer 18:0/20:0 0.179105366 0.154566439 0.097580142 0.24694192 0.176820524 0.825570952 0.501967611 0.690377202 0.416393658 0.665194441 0.308006637 0.260526382 0.221417971 0.273248956 0.261595255 0.397212374 0.508566302 0.002229879 0.538527938 0.67352441 doxDHCer 18:0/22:0 0.571619832 0.223146711 0.47802653 0.552435458 0.335316301 1.942551963 1.046120797 1.757297889 1.270428228 1.362490574 0.589987248 0.56402135 0.626240008 0.517645934 0.69296849 1.225452097 1.269402729 0.001491558 1.073140892 1.393476848 doxDHCer 18:0/22:1 0.052749803 0.018953473 0.0456809 0.083770951 0.066925161 0.198550167 0.097741646 0.182823364 0.170970355 0.164171065 0.078763695 0.060430859 0.059746053 0.07434565 0.092517102 0.105404068 0.082971694 0.00057425 0.089283408 0.080412571 doxDHCer 18:0/23:0 0.170060842 0.170876859 0.16700691 0.273670639 0.231183938 0.573550167 0.477226641 0.664951436 0.368178734 0.638730296 0.326682847 0.255029621 0.278872775 0.349634967 0.297146456 0.526111684 0.55413655 0.000880019 0.601249261 0.509270397 doxDHCer 18:0/24:0 0.24899216 0.189639058 0.203155296 0.266941291 0.241169597 1.026911727 0.620376115 1.004424582 0.631697227 0.950231606 0.397740206 0.307785124 0.325912811 0.328529984 0.414227479 0.667634818 0.921557616 0.000551876 0.829677761 1.093837709 doxDHCer 18:0/24:1 0.365708165 0.24284789 0.276613737 0.414924059 0.296409412 1.503432127 0.973749757 1.283929955 0.915820887 1.1416927 0.395354258 0.417385184 0.49171592 0.580387031 0.533687912 1.029085097 0.958317227 0.000216276 0.835169615 0.874002793 Gluc/Gal-Cer 18:1/16:0 0.735821506 0.626025051 0.908155795 0.606721487 0.821757671 0.782703313 0.625905861 0.6120448 0.594803016 0.615881475 0.75419914 0.688826291 0.931289872 1.054448555 0.875957814 0.657952805 0.524902876 0 0.540566315 0.624749878 Gluc/Gal-Cer 18:1/20:0 0.050317386 0.007145975 0.037968558 0.027326898 0.040461719 0.035183889 0.043558074 0.040588289 0.026904335 0.025479828 0.028138102 0.031683434 0.036787309 0.053580138 0.036250968 0.039772459 0.024835157 0.00061353 0.020075313 0.013784517 Gluc/Gal-Cer 18:1/22:0 2.129508006 0.483521945 1.773094437 1.662138005 2.038072248 2.107339682 1.819780866 1.975474921 1.932365651 1.612996854 2.261510678 1.829765258 2.16618147 2.271350567 2.255496633 1.335204767 1.481384325 0 1.982932316 1.574890581 Gluc/Gal-Cer 18:1/24:0 0.54284859 0.402216327 0.49205266 0.621940174 0.726080776 0.640309138 0.676295069 0.761542172 0.570231692 0.595290633 0.676028277 0.564480215 0.656086246 0.82304517 0.750557111 0.448401746 0.556082261 0 0.697390943 0.704445983 Gluc/Gal-Cer 18:1/24:1 1.10912079 0.749682662 0.996811137 1.41959242 1.457859524 1.164867869 1.08934842 1.13764554 1.257102469 1.042579387 1.294469867 1.335868545 1.286328719 1.978979551 1.252207591 0.740237393 0.918501622 0 0.976097907 0.934526721 Lact-Cer 18:1/16:0 0.036995084 0.023800789 0.011880473 0.036922204 0.041753914 0.042282601 0.031729543 0.032045934 0.03188736 0.033432218 0.044195527 0.037244625 0.057566589 0.040585302 0.068147845 0.049223446 0.042605809 0.000535822 0.044093812 0.038991073 Lact-Cer 18:1/24:1 0.006937256 0.02438549 0.012847488 0.01327335 0.023100784 0.012558135 0.018991559 0.013877589 0.013600344 0.014693956 0.015104915 0.024359462 0.020528734 0.01462764 0.010648101 0.016704888 0.015906649 0.002020495 0.024869237 0.026774401 SO-C18:1 0.014848669 0.023975417 0.032486458 0.02243517 0.02748322 0.032020741 0.026415404 0.0317254 0.031113762 0.096249287 0.036142076 0.0219004 0.035052748 0.02042606 0.041947195 0.018305475 0.022251596 0.00028938 0.021540039 0.015664067 SA-C18:0 0.003974083 0.005112692 0.007668364 0.003489819 0.006641495 0.007800987 0.006065692 0.008408067 0.007129805 0.025619801 0.00789976 0.004754111 0.007705738 0.007188161 0.00978498 0.005580041 0.006339538 9.34257E-05 0.005020681 0.004421794 SM-C12:0 0.050289185 0.011210341 0.055104853 0.047020935 0.045647781 0.044056938 0.050153655 0.047296222 0.034261755 0.037582856 0.039653192 0.042839138 0.039126597 0.065634228 0.064246371 0.044873966 0.029207835 2.50932E-05 0.031307281 0.025092457 SM-C14:0 1.776044073 0.386611264 2.273655113 1.747312091 1.719701162 2.010987864 2.098073703 1.954937512 1.464609637 1.720501452 1.38782454 1.345735027 1.451754136 2.288709207 2.719969205 2.252131322 1.288362711 4.95959E-05 1.187077535 0.994558634 SM-C16:0 49.78037948 20.88474663 54.6327046 47.62090269 47.49092112 51.07843126 48.57392604 47.81008079 41.42942547 45.56760223 42.36003325 41.28589378 43.00737565 52.80016033 63.96266482 51.48506771 39.54402644 0.000321192 44.25435174 39.86471525 SM-C18:0 1.452883201 0.914246138 1.609434473 1.411005437 1.408652897 1.803093287 2.188439806 1.378671361 1.329507809 1.415267543 1.209096047 1.316334585 1.496556986 1.829398564 1.691867469 2.03445992 1.727957703 0.000158825 1.537275852 1.461640985 SM-C18:1 1.401975287 0.724724744 1.603168612 1.309136235 1.39295354 1.576980513 1.779526331 1.189425751 1.322204288 1.269888788 1.136387468 1.259636889 1.256852107 1.831558746 1.630269164 1.675561416 1.298111279 0.000211078 1.199199706 1.143332613 SM-C20:0 3.888352485 0.90221382 4.816667697 3.855744725 3.937327996 7.267015939 8.074840128 6.591537152 4.640516142 5.871754286 3.573381266 3.796713763 5.037711379 4.241560145 6.100728006 7.946038148 5.24354919 0.001100851 5.120818283 3.608873282 SM-C20:1 0.781733974 0.206878467 1.030427603 0.817073425 0.789114471 0.966815485 1.114488901 0.850289216 0.725912787 0.76372691 0.605588592 0.660044667 0.656089915 0.944019447 1.184810426 1.205043077 0.770998942 3.12926E-05 0.669097041 0.616125946 SM-C22:0 50.77508801 5.911107585 54.23119245 43.34382332 41.59379011 58.49813396 54.29742457 61.26178772 47.93441852 57.4832914 44.39959165 39.31455443 47.77472086 41.67097916 62.74743125 54.90019163 40.19706955 0.003342703 50.34368925 38.77289484 SM-C22:1 13.72471794 1.593675266 14.56062836 12.62384739 11.3387223 16.17929412 15.19088969 16.32840911 13.78481616 14.55779716 12.73090023 8.868101222 14.30333861 10.82431864 18.3839629 14.90450365 11.07887434 0.000186575 14.26409036 11.45682623 SM-C24:0 44.46108846 4.490071342 48.01647429 22.27784858 26.15431568 29.14100219 34.7752234 33.55248081 22.68366406 33.68387149 25.75737459 17.53329656 25.76665216 28.30546787 34.83586178 45.41069307 25.9385158 0.00156168 32.42819116 21.15403084 SM-C24:1 49.59305509 17.15483783 53.64016936 48.81750776 46.48974628 48.18021985 50.67823711 53.1241034 43.37606067 48.30936113 40.43552154 41.21859882 43.41213279 53.17440742 56.20405238 52.91794368 38.07313623 0.002325692 42.36299736 35.12485126 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Precursor m/z Product ion m/z Cer 18:1/20:0 594.4 264.3 Cer 18:1/22:0 622.4 264.3 Cer 18:1/22:1 620.4 264.3 Cer 18:1/23:0 636.4 264.3 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 doxDHCer 18:0/22:1 606.4 268.3 doxDHCer 18:0/23:0 622.4 268.3 doxDHCer 18:0/24:0 636.4 268.3 doxDHCer 18:0/24:1 634.4 268.3 Gluc/Gal-Cer 18:1/16:0 700.4 264.2 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 18:1/24:1 972.4 264.2 SO-C18:1 300.4 282.4 SA-C18:0 302.4 284.4 SM-C12:0 647.4 184.0 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