#METABOLOMICS WORKBENCH ewlim2024_20240615_195517 DATATRACK_ID:4928 STUDY_ID:ST003272 ANALYSIS_ID:AN005358 PROJECT_ID:PR002030 VERSION 1 CREATED_ON June 18, 2024, 10:03 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_BOE_20B2 Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20B2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20B3 Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20B3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20B4 Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20B4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20C2 Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20C2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20C3 Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20C3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20D1 Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20D1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20D2 Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20D2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20D3 Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20D3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20D4 Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20D4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20D5 Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20D5.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20H1 Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20H1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20H2 Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20H2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20H3 Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20H3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20H4 Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20H4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20H5 Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20H5.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20J1 Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20J1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20J2 Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20J2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20J3 Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20J3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20J4 Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20J4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_BOE_20J5 Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) RAW_FILE_NAME(Raw file name)=LMRI_DietRev_BOE_20J5.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20B2 Treatment:Retina control | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20B2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20B3 Treatment:Retina control | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20B3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20B4 Treatment:Retina control | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20B4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20C2 Treatment:Retina control | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20C2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20C3 Treatment:Retina control | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20C3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20D1 Treatment:Retina -SG diet | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20D1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20D2 Treatment:Retina -SG diet | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20D2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20D3 Treatment:Retina -SG diet | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20D3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20D4 Treatment:Retina -SG diet | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20D4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20D5 Treatment:Retina -SG diet | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20D5.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20H1 Treatment:Retina High serine rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20H1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20H2 Treatment:Retina High serine rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20H2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20H3 Treatment:Retina High serine rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20H3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20H4 Treatment:Retina High serine rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20H4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20H5 Treatment:Retina High serine rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20H5.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20J1 Treatment:Retina Control rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20J1.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20J2 Treatment:Retina Control rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20J2.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20J3 Treatment:Retina Control rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20J3.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20J4 Treatment:Retina Control rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_20J4.d SUBJECT_SAMPLE_FACTORS - LMRI_DietRev_Retina_20J5 Treatment:Retina Control rescue | Sample source:Mouse Retina RAW_FILE_NAME(Raw file name)=LMRI_DietRev_Retina_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 Retina, back of the eye (choroid/RPE) #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_BOE_20B2 LMRI_DietRev_BOE_20B3 LMRI_DietRev_BOE_20B4 LMRI_DietRev_BOE_20C2 LMRI_DietRev_BOE_20C3 LMRI_DietRev_BOE_20D1 LMRI_DietRev_BOE_20D2 LMRI_DietRev_BOE_20D3 LMRI_DietRev_BOE_20D4 LMRI_DietRev_BOE_20D5 LMRI_DietRev_BOE_20H1 LMRI_DietRev_BOE_20H2 LMRI_DietRev_BOE_20H3 LMRI_DietRev_BOE_20H4 LMRI_DietRev_BOE_20H5 LMRI_DietRev_BOE_20J1 LMRI_DietRev_BOE_20J2 LMRI_DietRev_BOE_20J3 LMRI_DietRev_BOE_20J4 LMRI_DietRev_BOE_20J5 LMRI_DietRev_Retina_20B2 LMRI_DietRev_Retina_20B3 LMRI_DietRev_Retina_20B4 LMRI_DietRev_Retina_20C2 LMRI_DietRev_Retina_20C3 LMRI_DietRev_Retina_20D1 LMRI_DietRev_Retina_20D2 LMRI_DietRev_Retina_20D3 LMRI_DietRev_Retina_20D4 LMRI_DietRev_Retina_20D5 LMRI_DietRev_Retina_20H1 LMRI_DietRev_Retina_20H2 LMRI_DietRev_Retina_20H3 LMRI_DietRev_Retina_20H4 LMRI_DietRev_Retina_20H5 LMRI_DietRev_Retina_20J1 LMRI_DietRev_Retina_20J2 LMRI_DietRev_Retina_20J3 LMRI_DietRev_Retina_20J4 LMRI_DietRev_Retina_20J5 Factors Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye control | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye -SG diet | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye High serine rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Back of eye Control rescue | Sample source:Mouse back of eye (choroid/RPE) Treatment:Retina control | Sample source:Mouse Retina Treatment:Retina control | Sample source:Mouse Retina Treatment:Retina control | Sample source:Mouse Retina Treatment:Retina control | Sample source:Mouse Retina Treatment:Retina control | Sample source:Mouse Retina Treatment:Retina -SG diet | Sample source:Mouse Retina Treatment:Retina -SG diet | Sample source:Mouse Retina Treatment:Retina -SG diet | Sample source:Mouse Retina Treatment:Retina -SG diet | Sample source:Mouse Retina Treatment:Retina -SG diet | Sample source:Mouse Retina Treatment:Retina High serine rescue | Sample source:Mouse Retina Treatment:Retina High serine rescue | Sample source:Mouse Retina Treatment:Retina High serine rescue | Sample source:Mouse Retina Treatment:Retina High serine rescue | Sample source:Mouse Retina Treatment:Retina High serine rescue | Sample source:Mouse Retina Treatment:Retina Control rescue | Sample source:Mouse Retina Treatment:Retina Control rescue | Sample source:Mouse Retina Treatment:Retina Control rescue | Sample source:Mouse Retina Treatment:Retina Control rescue | Sample source:Mouse Retina Treatment:Retina Control rescue | Sample source:Mouse Retina Cer d18:1/14:0 1.840154801 2.126274725 1.185622956 2.724564944 2.418660864 2.028449416 0.953769093 1.489649482 2.410806434 2.241330018 3.306692697 3.249204218 1.84839094 1.165445174 2.8294674 1.867574121 1.511682301 2.633571116 2.088732437 1.245697473 4.204085836 1.426363226 1.169405118 1.018460314 0.730644266 0.572113922 0.75691619 1.700286637 1.267682644 1.016877479 0.94258324 0.900660987 1.970797126 0.881885698 1.536448165 1.043991352 1.800398701 0.792110899 0.959703414 Cer d18:1/16:0 612.6400525 511.3782879 371.9382449 707.0605234 651.2906109 728.6206945 260.6135106 386.6595456 682.9921204 570.541026 799.6854266 722.7592658 571.6778321 269.2179504 687.2737308 477.080869 426.2281275 723.7590465 667.5288412 83.63599241 168.1639348 72.5739347 48.76681031 54.42080475 62.29585907 23.46409544 34.46327565 79.52897716 54.73395527 41.61043245 41.60156179 40.64227173 93.52454006 33.8218994 57.7713479 45.8270824 92.94823202 79.57004653 83.43787142 Cer d18:1/16:1 1.021340044 0.959819028 0.673753675 0.858594248 1.152762511 1.156974293 0.356819711 0.539495118 1.011629804 0.988377904 1.196969249 1.436594077 0.945104334 0.536851624 1.046583505 0.710434558 0.853780217 1.195331549 1.22712855 0.342495566 1.562931127 0.384048762 0.344658405 0.238156444 0.233115052 0.218066836 0.230087183 0.4197387 0.377525793 0.360312927 0.35274014 0.143935446 0.823413631 0.271455857 0.554004435 0.132440668 0.620783541 0.217321999 0.202069996 Cer d18:1/18:0 122.7641228 120.270375 85.71983516 170.6508527 163.0847197 193.7339309 67.21813588 90.38778889 174.0336256 135.3024188 185.6124058 158.5501535 130.4264119 58.74693096 158.8219363 118.3909314 99.03201605 148.5867413 138.7089507 20.93782253 44.68627515 21.31430339 14.120417 15.81724169 22.54386284 8.619455154 9.387052479 11.66764607 15.42405675 14.10860874 13.45559295 8.386078336 27.66675664 11.80960672 10.10434703 14.41005354 32.14317354 39.58130896 31.86784269 Cer d18:1/20:0 226.5541521 213.5547568 160.2347469 326.0099262 286.1715982 354.0529944 120.1986591 165.7482888 336.1746546 294.876935 374.1628586 295.4759489 250.7803194 120.1177847 326.5277934 216.2064629 201.9737151 289.6206573 259.2029403 23.58824502 36.47006438 25.29314849 16.69065035 17.42003839 13.09799933 10.76055996 12.65842801 15.90787065 18.25351038 17.47074245 18.61093271 15.81653148 21.69067387 14.85574368 17.18320498 16.08584981 20.62583568 15.13398777 16.64831674 Cer d18:1/22:0 644.7577818 558.3578072 410.798856 861.4694892 737.3843287 941.7138359 319.4129598 411.5920204 979.6746503 743.3818283 1063.59074 919.343987 636.3261433 315.48141 878.3206474 631.8845358 501.4757363 769.7252205 695.1684643 54.48068747 77.41473155 60.15600887 39.58325657 47.5103178 31.90211598 23.03850166 26.62103659 35.97579758 40.6878643 43.80070372 56.768618 41.01916916 45.12048647 41.55003802 34.10448738 39.6720731 45.16012117 34.39044724 37.11056269 Cer d18:1/22:1 7.746042166 8.483900668 4.850387445 9.622317611 9.740982806 10.08437063 3.672426367 5.763671455 10.12905095 9.864872385 13.4312458 15.32769547 10.42694826 5.383960231 11.72093266 8.747792204 7.507981926 9.842109996 10.16330013 0.78165708 2.390276768 0.858428758 0.635572843 0.439994167 0.314800303 0.273102752 0.301737139 0.883764151 0.745406029 0.499282567 0.513906368 0.530454374 1.273593334 0.46453961 0.79015363 0.653699818 1.090811385 0.520931088 0.545237923 Cer d18:1/23:0 54.41249818 43.58927702 25.748139 63.03731352 56.26892923 67.15350984 23.15038237 29.03376368 72.67044469 67.08567457 86.06347881 74.86840999 44.40616188 30.55449871 72.21217512 46.19622605 45.4315828 60.35884082 56.0270189 1.501719758 0.95579314 0.837961199 0.523927243 0.79637847 1.210714728 0.400360328 0.486261004 0.897560285 0.821558721 0.694912005 0.949676533 0.912494327 0.793268716 0.859539273 0.492010343 0.7828596 1.460897354 1.460291537 1.631635198 Cer d18:1/24:0 710.9532734 695.1922033 428.8869794 1005.073603 925.7294505 947.146826 339.0825653 400.8398141 1000.241454 835.3139345 1186.93069 1025.004501 715.1382255 407.1834008 1029.188389 807.640636 592.7513306 805.5463497 719.2169235 26.78326285 38.19754536 29.08907485 20.75250804 25.71705559 16.24161505 11.10500172 13.38996397 15.54551923 20.38086182 21.81402224 25.99279683 21.18665625 22.81870362 23.09960586 18.2861873 20.41079423 22.21605542 15.68282179 16.70624278 Cer d18:1/24:1 345.6722916 306.6171103 226.102607 428.7752932 366.3599175 437.7721129 157.6817974 201.8792854 411.1064133 377.3052978 551.1384972 502.8447088 356.3271973 169.7012417 426.1593327 376.3616775 256.1675303 386.3212589 353.6968979 32.34670602 94.02733058 36.7078416 23.5923172 27.59679625 20.51679313 13.35934553 15.12444794 41.86309513 26.54477813 22.0351103 28.1856143 22.69347182 47.83833793 19.9446099 33.85986205 23.7244892 47.80852067 24.20708098 25.56877262 DHCer d18:0/14:0 1.006427313 1.862059844 1.374643128 2.279739933 2.122834689 2.539738084 1.252967778 1.328881012 1.713649572 2.0399539 3.001997046 1.670365296 1.902995305 1.180923226 1.892057033 1.456294734 1.511279504 2.262741121 2.327162055 1.137283334 0.917100475 1.140086043 0.67711018 0.760582329 0.746211583 0.791883255 0.678264352 0.922110326 1.239913862 0.955633237 0.83426406 0.891659914 0.805458352 0.718053886 0.708622944 0.833171169 1.28079769 1.073089619 1.090138894 DHCer d18:0/16:0 13.3584781 11.97715752 9.282457259 18.54119599 18.24499755 18.53672587 6.863149335 9.704582501 16.48806688 15.9539803 23.99641505 19.96434661 15.76039558 7.470040815 18.24901664 17.963892 11.32916148 17.80352233 16.47428438 1.762405436 2.784275994 2.152881682 1.115116376 1.718062336 2.214053663 0.708757389 0.93322441 1.745450271 1.53128752 1.04963206 1.014466845 1.120117456 1.678693951 0.927197325 1.35143136 1.265196084 2.394316881 2.398878326 2.806786761 DHCer d18:0/18:0 2.151298292 2.186398997 1.487906752 4.432304292 6.536850506 3.942581662 1.433738666 2.034872973 3.890793821 2.928573615 5.730515523 3.470804609 2.90004503 1.461870727 3.674165935 3.554765799 2.311870602 3.753086001 3.383421419 2.643788028 3.354351202 2.423811717 2.555884652 1.526039341 1.86490189 1.237296553 1.417241237 1.667899279 1.65328626 1.809026658 1.931594689 1.799254699 2.660540052 1.657124212 1.577960401 1.760221753 2.573064449 1.910953605 2.156008218 DHCer d18:0/20:0 6.080678409 6.416251164 4.363567805 10.45924139 22.73386492 11.09015186 4.358540409 5.28600848 12.90067548 9.321508165 17.11083241 9.458127259 8.055943029 3.977135175 10.51910939 10.58163612 7.314218965 9.435474307 7.952661688 1.915178418 2.004204847 1.756296166 4.322948527 1.374528917 1.251816961 1.062350819 1.103740828 1.211647854 1.733330989 0.129023042 1.196144463 1.666117703 1.414976681 1.486121475 1.127632183 1.430227667 1.61272105 1.309333883 1.262902819 DHCer d18:0/22:0 8.58696449 8.88961727 6.276614939 13.33185957 20.56497844 15.74822719 4.651586147 6.943813699 18.13558179 11.90864361 19.08766465 14.18836626 11.47986796 5.873435164 13.82641242 16.52207747 8.41702533 11.15753806 10.63310018 0.996741783 1.238168644 1.003842491 1.042144602 1.094893374 1.040432151 0.476992152 0.630693529 0.72519163 0.697019469 0.976943929 1.08738916 0.833289792 0.878302499 1.08769298 0.660180275 0.813966992 1.159905204 0.837393848 0.990478747 DHCer d18:0/24:0 6.670517571 6.740321453 4.663855978 9.930178842 9.821832145 9.947590822 3.53135126 5.108234601 13.27385605 9.462641123 14.81893006 11.99154821 8.304770447 4.213064761 10.21236201 12.2579472 5.697799024 8.522527274 7.915177198 0.169561222 0.259797345 0.243759178 0.207270267 0.40802416 0.361943971 0.088510538 0.14037737 0.271428472 0.142196309 0.305689322 0.346367341 0.179786906 0.29382062 0.422962528 0.216205193 0.180298213 0.450437076 0.427355296 0.349880144 DHCer d18:0/24:1 5.091694055 5.760761647 3.753010048 8.413644299 7.467764578 8.706054422 2.861053647 4.069490767 8.62588107 7.662354292 11.14767019 9.721969304 7.237994358 3.521280955 8.439903235 9.342792669 4.670063947 6.806653948 6.277462003 0.233236618 0.358494681 0.31133598 0.263388896 0.32041161 0.466162766 0.260315214 0.180562768 0.418996537 0.281207096 0.235898415 0.220678767 0.283767708 0.375665966 0.138010503 0.232584375 0.293934444 0.722976144 0.50343927 0.399525798 doxDHCer d18:0/18:0 0.35333778 0.102885147 0.135848678 0.195701482 0.257528314 0.986542616 0.349462454 0.600433404 0.778710807 0.033017343 0.124584682 0.065708647 0.097318616 0.066187814 0.250112221 0.291010715 0.113368819 0.272660094 0.15856534 0.393084644 0.118995183 0.11615736 0.15928562 0.09742779 0.21997565 0.340356112 0.329411654 0.320779104 0.290763664 0.022212051 0.075653488 0.027019997 0.04011793 0.040714937 0.062439425 0.11688298 0.13159695 0.06237162 0.127027959 doxDHCer d18:0/20:0 1.925011255 0.95088102 0.581966939 1.458644585 1.460579274 4.140343507 1.71987196 2.989493186 4.074734301 0.453956101 1.186593126 0.530370646 0.60180937 0.178987662 1.157698442 1.322828631 0.944841747 1.141430002 1.451928975 1.086558866 0.475452534 0.497250038 0.343616885 0.456243999 0.816004314 0.739326618 0.712204721 0.940081144 1.011843995 0.217678096 0.138470464 0.186080025 0.149145707 0.166011873 0.305298013 0.577299682 0.439987479 0.446395879 0.485686458 doxDHCer d18:0/22:0 2.220127266 1.422467818 0.803249716 1.613017804 1.640056057 4.775750239 1.83843085 3.101346129 4.679110163 0.549123738 0.980154789 0.606825511 0.753442462 0.281521385 1.664725431 1.936375532 0.817758957 1.596707641 1.262572804 0.747316505 0.261910132 0.371049582 0.152146441 0.249399333 0.447162588 0.342431454 0.323438149 0.493368076 0.513275811 0.070434734 0.114326896 0.067434523 0.098357481 0.021749657 0.171236896 0.262641306 0.229466341 0.194872134 0.186927321 doxDHCer d18:0/24:1 1.089242083 0.464775586 0.309508289 0.996132698 0.895157844 1.737357645 1.108225388 1.196273606 2.052603517 0.325382682 0.445732085 0.335931259 0.232172636 0.08397818 0.661428968 1.523896597 0.366721719 0.601737473 0.574762172 0.01618866 0.009809368 0.007785346 0 0.030236211 0.028531619 0.056202509 0.042520495 0.028822428 0.038022941 0.004893089 0.009122117 0 0.004113131 0.008615806 0.012607006 0.036612281 0.028460283 0.01167509 0.001622889 doxSA-C18:0 10.01262424 5.723783721 4.02139483 6.709404248 6.909966578 19.44841482 7.533826543 15.60527854 12.95060427 2.065493528 3.942604776 3.202412909 2.591805392 1.33226179 6.430863665 7.117007545 3.516815619 5.954568217 4.926373653 0.409891654 0.203479829 0.220638918 0.143894471 0.143571679 0.23393414 0.338219728 0.311192114 0.330068824 0.467683432 0.075269656 0.087700481 0.078946696 0.097006823 0.071272089 0.155370239 0.212205031 0.170012695 0.255887285 0.144147845 Gluc/Gal-Cer d18:1/16:0 3843.33552 4104.520497 2430.22149 5846.991656 5263.711132 6423.656597 1939.896431 3124.290025 3483.607931 3726.007643 7451.55229 4352.442294 4477.055048 2217.551121 5277.691373 2460.084696 2508.821897 4360.798018 5263.00825 159.6794754 127.3664497 139.0082903 119.3490963 82.52636001 45.77761623 88.51348137 103.4326939 70.2807738 147.7348964 117.2758703 140.1267987 84.33668574 96.62637482 104.9634788 92.06121667 97.23284332 77.57750498 58.11383655 59.29548492 Gluc/Gal-Cer d18:1/18:0 255.1211658 335.807747 307.853416 525.7485332 527.109253 695.5011165 202.1587932 287.3572196 280.3278939 327.6209148 631.0582093 367.3499513 450.3224621 175.0420446 483.7328101 223.2986858 289.7625728 412.0394428 472.4921246 34.80598541 22.79122432 22.58574678 17.06273872 16.65105803 14.94147121 13.74668376 15.86534552 14.10533352 26.29282886 19.92876358 22.06401845 17.0466141 20.32369074 16.71981653 13.69012672 15.10380817 20.47495922 22.09126775 19.56816601 Gluc/Gal-Cer d18:1/20:0 988.2409178 1254.514562 1243.850707 2164.918552 2224.429611 2528.186901 825.9209129 1236.404906 1221.173071 1498.855802 2765.680961 1595.069551 1975.178095 813.4575081 2075.095043 804.8457821 1181.288388 1748.049456 2079.56411 25.92993283 9.677618029 13.67193387 7.026590522 8.932917441 7.415811805 6.715048613 9.101499019 7.42134377 22.44674709 10.93915368 18.2008615 7.984383054 10.59683128 13.05490293 7.721562432 8.777474693 11.88691113 10.56162324 10.94868363 Lact-Cer d18:1/16:0 111.145355 62.25856044 41.69126676 98.44648044 104.2077881 103.2299872 31.42426182 48.77875116 83.67959973 66.88675395 140.4103708 72.58369052 65.30558189 32.8315629 91.81511441 47.08411219 46.64989083 79.49991854 89.1028206 37.30417487 53.54262733 40.18554458 33.64315409 35.4268687 22.64891164 27.96417712 22.42343885 24.41079576 26.83038611 24.29449357 25.21318553 25.87293528 23.97204493 24.77653672 26.78761584 27.82377723 40.66876958 27.87951852 25.6102965 Lact-Cer d18:1/24:0 235.6826932 199.0419498 133.2825828 325.1534645 306.6487343 320.1828186 119.1031801 155.5590272 221.2359117 191.660852 433.2827583 219.3525542 218.2000589 102.1890522 328.8698628 131.6592306 128.5658211 229.9640312 254.2551582 6.390173076 4.431129412 7.838439727 5.045983687 7.716621188 4.045135754 2.919989105 2.044085017 5.318535777 11.05511279 5.1582529 6.493964237 4.153466849 4.743056441 7.308934114 4.781436926 5.195073348 7.349576995 3.860241025 4.059691767 Lact-Cer d18:1/24:1 96.84039052 52.66647843 45.10383696 87.16915385 83.72011531 99.31228864 30.39659966 39.25916244 70.88128841 73.64249225 106.377517 66.86611638 67.9883695 35.6319977 92.56570684 63.18070305 44.40582555 65.67235065 59.04307879 3.397017153 5.612167438 3.693366516 1.411178755 2.594887846 0.878301647 2.035889331 0.842232545 1.555804757 1.938090422 1.797425239 1.805364272 2.681553224 0.464147998 1.306608979 1.430355616 1.975740722 1.890342043 1.762227648 SA-C18:0 5.394439276 7.776122155 4.810997689 9.906971445 8.525562953 10.14555569 3.30737849 5.091585832 5.357993684 7.496312042 13.59729445 8.094992345 8.910877909 4.948580157 9.597468507 5.68379124 5.271257512 8.652627389 7.28459798 2.102019581 2.621878593 2.500215783 2.080551372 1.340124644 0.935133466 1.161277931 1.060048993 1.6869626 2.612640197 1.75099624 1.803342821 2.173199547 2.471040428 2.153790043 1.842189119 1.768056932 2.296356055 1.338375416 1.189712374 SM 32:1 22.03455019 29.96476301 19.80774557 38.87080792 40.85890309 42.92616021 14.26781231 20.49854331 34.87951978 32.13703133 58.88516682 40.22518846 30.05944841 17.88806566 40.80142211 29.27739814 22.97344088 29.74379941 33.02566668 9.362600583 11.27130941 17.55587003 10.61581064 18.51862397 18.81780545 8.973588963 8.258404997 18.33739386 10.10776726 9.278677736 9.209267538 11.91213057 6.722549027 9.339886613 7.923956637 12.04516058 22.36696275 25.48467113 24.62439286 SM 32:2 0.728373933 1.617313588 0.828213654 1.538029623 1.732511422 2.071556957 0.572884794 0.888203754 1.383111249 1.662059978 2.801551578 1.695523854 1.364023396 0.809623911 1.818671261 0.902415945 1.002834579 1.448994635 1.256945076 0.762426895 0.651140043 1.455087004 0.66860875 1.383312934 1.460763992 0.759064401 0.615507828 1.295625688 0.623413787 0.795561838 0.664179715 0.801003144 0.309596001 0.70987592 0.459881991 0.921509133 1.437799546 1.828732498 1.826570766 SM 34:1 5456.363245 6286.357239 4789.388088 9336.612433 9024.57368 11520.84316 3805.698451 5195.280522 7722.576907 7273.513462 12664.19528 7650.621816 7459.862757 4126.399278 9827.549526 5931.527424 5502.432155 7992.513803 8462.237463 1280.997109 1066.912358 1148.191622 876.2141311 1097.934513 2046.23273 820.6202941 766.2847097 1272.417224 964.2624089 878.4952581 767.8557685 834.8077864 726.7494394 748.2971118 740.4256303 977.9404327 1969.224993 3179.854744 2610.216497 SM 34:2 233.3938007 237.4820182 131.5314196 288.0351451 303.4477066 364.9256684 115.1407481 158.3062286 243.6234527 244.7474324 408.0441959 237.1975091 234.2515612 132.772384 316.0731895 173.8989553 181.8092588 265.6990621 284.9271267 137.1345962 127.1923592 193.4183331 129.7899692 164.5817537 194.1243638 120.0268395 118.1016036 129.5169284 133.119974 120.9170314 116.1170197 97.40063208 74.29302305 115.5797776 95.08645826 113.6817562 193.1368065 262.2676587 231.8022878 SM 36:1 1856.204138 2544.073024 1963.319489 3979.421446 3823.004333 4653.430803 1532.72681 2108.909834 2937.573352 3019.175777 5268.898569 2949.207753 3233.118999 1638.315214 3840.464849 2069.342817 2314.82905 3162.251033 3305.137597 735.4595249 538.3850188 646.7668886 481.7325105 495.3981673 617.7396843 499.7413148 426.2670417 508.1282123 546.5755233 494.6498944 465.2892468 450.8697979 417.5465421 387.2579318 385.6712022 512.1149983 725.7173041 944.2529051 787.8096006 SM 36:2 315.2003699 376.929228 216.081428 503.0446663 514.3010617 609.8037117 195.7221828 259.2974915 394.5944173 401.3428198 663.546698 360.3420814 413.447963 218.69485 508.7855613 260.8967853 284.4510278 432.5129485 496.4700475 761.3182787 536.5675637 665.7366351 495.0953863 493.2230459 452.3952681 496.1804079 493.0283163 383.5631809 578.9024183 540.0028925 462.7968872 346.2028582 363.6317607 445.2940258 362.0886571 454.2501731 469.4437939 559.423604 537.4010288 SM 38:1 2191.701328 2670.515824 1958.557543 4204.18055 3747.950701 4437.047722 1626.95484 2091.984592 3148.670653 3056.265459 5280.120461 3034.600423 3342.973697 1772.071107 4020.455285 2164.278179 2298.731211 3411.466541 3752.26482 368.2171241 278.8937757 340.5566573 233.7962675 237.1095192 292.8339773 231.0341915 230.4858813 260.2976848 278.0350707 263.9801433 238.1912599 235.6073359 213.660888 206.5405343 193.6293332 261.7062861 383.9704266 434.2577407 385.9267617 SM 38:2 338.4295906 409.5799652 298.4753283 649.4215794 629.9542195 728.266753 285.7585071 340.3455346 500.3581743 498.1139869 752.24396 389.4255616 559.8311648 263.3795102 666.1321276 288.0607588 374.087304 533.170403 663.1062213 34.29866087 19.27945651 26.73859623 19.15311145 22.34131533 33.42668532 21.16971927 20.512979 17.00582925 19.82527403 22.11505601 18.23534975 15.8316926 16.48203167 17.22739931 14.96774408 18.75330513 30.29109936 48.19700747 40.3608065 SM 40:1 185.863571 241.7479618 170.6852808 383.7107213 336.9678218 415.8817349 132.4677081 168.6569106 277.612008 260.7245228 461.2576334 208.1417297 289.8976941 140.4884397 328.0884768 187.7967795 234.1215448 305.6646427 316.2804614 194.1625498 170.5169635 194.9165765 142.5070033 151.6515599 196.3982289 130.5199528 126.04606 144.0240324 171.6133192 144.8880124 123.5216218 121.0839495 87.47112147 124.8706195 121.6564326 152.9629004 208.2775159 233.9037293 223.4154801 SM 40:2 153.2563549 892.8026168 108.099369 191.9355386 191.2724302 242.3131426 124.552019 141.1207889 187.5888028 132.4946795 306.0555618 207.4953066 168.4935427 96.33609683 216.1502201 131.6753153 727.9619049 106.5720426 257.7683298 34.38094626 43.32218155 54.10358595 24.72198287 33.39401042 55.02620594 30.55045823 31.63662673 4.023190127 37.61111659 34.81788895 3.974348172 29.73910254 26.61240695 25.41143371 26.54341842 3.859958978 54.95538157 104.5069266 5.594572645 SO-C18:1 36.3115917 45.01768006 31.44915781 58.18275392 52.62094671 62.76437805 21.8754198 29.9042534 38.60315829 48.73878517 70.14908364 43.64035862 50.73021706 26.44703872 59.24508724 35.0495112 37.36030056 53.46476309 50.72404674 15.14417242 14.96891399 14.25397533 11.20141786 8.734559756 5.073985584 7.14183821 8.248861437 8.560375704 11.78731717 10.18616955 9.251951282 8.202045862 11.18620595 9.273479725 9.065414931 8.798243544 10.19843767 6.741348792 5.87944049 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 d18:1/20:0 576.5 264.2 Cer d18:1/22:0 604.5 264.2 Cer d18:1/22:1 602.6 264.2 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 DHCer d18:0/14:0 512.5 494.5 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 DHCer d18:0/24:1 650.6 632.6 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 doxDHCer d18:0/24:1 634.6 268.3 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 d18:1/16:0 844.7 264.2 Lact-Cer d18:1/24:0 956.7 264.2 Lact-Cer d18:1/24:1 954.7 264.2 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 40:1 787.7 184.1 SM 40:2 785.7 184.1 SO-C18:1 300.4 282.4 METABOLITES_END #END