#METABOLOMICS WORKBENCH xz336_20240729_095642 DATATRACK_ID:5045 STUDY_ID:ST003362 ANALYSIS_ID:AN005508 PROJECT_ID:PR002088 VERSION 1 CREATED_ON August 1, 2024, 5:46 pm #PROJECT PR:PROJECT_TITLE Metabolomics analysis of Glioblastoma (GBM) cell line U251 labeled by PR:PROJECT_TITLE 13C-glutamine after treatment with pimozide PR:PROJECT_SUMMARY Glioblastoma (GBM) cell line U251 was treated with antipsychotic drug pimozide PR:PROJECT_SUMMARY (3 uM) for 24 hr, and then labeled with 13C-glutamine (2 mM) for 1 hr. Cells PR:PROJECT_SUMMARY were collected and extracted for metabolites and analyzed by LC-MS. Our data PR:PROJECT_SUMMARY showed that pimozide treatment significantly increased 13C-labeled glutamine PR:PROJECT_SUMMARY uptake and subsequent consumption, including anaplerosis of metabolites for PR:PROJECT_SUMMARY tricarboxylic acid (TCA) cycle and de novo fatty acid synthesis derived from PR:PROJECT_SUMMARY glutamine-mediated reductive carboxylation process. PR:INSTITUTE The Ohio State University PR:DEPARTMENT Radiation Oncology PR:LAST_NAME Guo PR:FIRST_NAME Deliang PR:ADDRESS Department of Radiation Oncology, Ohio State Comprehensive Cancer Center, Arthur PR:ADDRESS G. James Cancer Hospital and Richard J. Solove Research Institute, and College PR:ADDRESS of Medicine at The Ohio State University, Columbus, OH 43210, USA. PR:EMAIL deliang.guo@osumc.edu PR:PHONE 6143663774 #STUDY ST:STUDY_TITLE Metabolomics analysis of Glioblastoma (GBM) cell line U251 labeled by ST:STUDY_TITLE 13C-glutamine after treatment with pimozide ST:STUDY_SUMMARY Glioblastoma (GBM) cell line U251 was treated with antipsychotic drug pimozide ST:STUDY_SUMMARY (3 uM) for 24 hr, and then labeled with 13C-glutamine (2 mM) for 1 hr. Cells ST:STUDY_SUMMARY were collected and extracted for metabolites and analyzed by LC-MS. Our data ST:STUDY_SUMMARY showed that pimozide treatment significantly increased 13C-labeled glutamine ST:STUDY_SUMMARY uptake and subsequent consumption, including anaplerosis of metabolites for ST:STUDY_SUMMARY tricarboxylic acid (TCA) cycle and de novo fatty acid synthesis derived from ST:STUDY_SUMMARY glutamine-mediated reductive carboxylation process. ST:INSTITUTE The Ohio State University ST:LAST_NAME Guo ST:FIRST_NAME Deliang ST:ADDRESS Department of Radiation Oncology, Ohio State Comprehensive Cancer Center, Arthur ST:ADDRESS G. James Cancer Hospital and Richard J. Solove Research Institute, and College ST:ADDRESS of Medicine at The Ohio State University, Columbus, OH 43210, USA. ST:EMAIL deliang.guo@osumc.edu ST:PHONE 6143663774 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 1 LCFA_Control_1 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_1.mzML SUBJECT_SAMPLE_FACTORS 2 LCFA_Control_2 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_2.mzML SUBJECT_SAMPLE_FACTORS 3 LCFA_Control_3 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_3.mzML SUBJECT_SAMPLE_FACTORS 4 LCFA_Control_4 Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=LCFA_Control_4.mzML SUBJECT_SAMPLE_FACTORS 5 LCFA_Pimozide_1 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_1.mzML SUBJECT_SAMPLE_FACTORS 6 LCFA_Pimozide_2 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_2.mzML SUBJECT_SAMPLE_FACTORS 7 LCFA_Pimozide_3 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_3.mzML SUBJECT_SAMPLE_FACTORS 8 LCFA_Pimozide_4 Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=LCFA_Pimozide_4.mzML SUBJECT_SAMPLE_FACTORS 9 U251_Control_1_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_1_NEG.mzML SUBJECT_SAMPLE_FACTORS 10 U251_Control_1_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_1_POS.mzML SUBJECT_SAMPLE_FACTORS 11 U251_Control_2_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_2_NEG.mzML SUBJECT_SAMPLE_FACTORS 12 U251_Control_2_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_2_POS.mzML SUBJECT_SAMPLE_FACTORS 13 U251_Control_3_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_3_NEG.mzML SUBJECT_SAMPLE_FACTORS 14 U251_Control_3_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_3_POS.mzML SUBJECT_SAMPLE_FACTORS 15 U251_Control_4_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_4_NEG.mzML SUBJECT_SAMPLE_FACTORS 16 U251_Control_4_POS Sample source:Human glioblastoma U251 cell line | Treatment:Control RAW_FILE_NAME=U251_Control_4_POS.mzML SUBJECT_SAMPLE_FACTORS 17 U251_Pimozide_1_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_1_NEG.mzML SUBJECT_SAMPLE_FACTORS 18 U251_Pimozide_1_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_1_POS.mzML SUBJECT_SAMPLE_FACTORS 19 U251_Pimozide_2_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_2_NEG.mzML SUBJECT_SAMPLE_FACTORS 20 U251_Pimozide_2_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_2_POS.mzML SUBJECT_SAMPLE_FACTORS 21 U251_Pimozide_3_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_3_NEG.mzML SUBJECT_SAMPLE_FACTORS 22 U251_Pimozide_3_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_3_POS.mzML SUBJECT_SAMPLE_FACTORS 23 U251_Pimozide_4_NEG Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_4_NEG.mzML SUBJECT_SAMPLE_FACTORS 24 U251_Pimozide_4_POS Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide RAW_FILE_NAME=U251_Pimozide_4_POS.mzML SUBJECT_SAMPLE_FACTORS 25 U251_UNLABELED_NEG Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_NEG.mzML SUBJECT_SAMPLE_FACTORS 26 U251_UNLABELED_NEG_2 Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_NEG_2.mzML SUBJECT_SAMPLE_FACTORS 27 U251_UNLABELED_POS Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_POS.mzML SUBJECT_SAMPLE_FACTORS 28 U251_UNLABELED_POS_2 Sample source:Human glioblastoma U251 cell line | Treatment:NA RAW_FILE_NAME=U251_UNLABELED_POS_2.mzML #COLLECTION CO:COLLECTION_SUMMARY 1) For labelled Group: 3 million U251 cells were seeded in a 15-cm dish for 24 CO:COLLECTION_SUMMARY hr, then treated with/without the drug (Pimozide: 3 µM) in a fresh medium CO:COLLECTION_SUMMARY containing 1% FBS, 5 mM glucose, 4 mM glutamine for another 24 hr. After drug CO:COLLECTION_SUMMARY treatment, cells were deprived for 1 hr with a serum-free medium containing 5 mM CO:COLLECTION_SUMMARY glucose, 0 mM glutamine, and 1 mM pyruvate. 2 mM 13C(U)-glutamine was added to CO:COLLECTION_SUMMARY the media and incubated for 1 hr. The cells were washed twice with cold PBS and CO:COLLECTION_SUMMARY quenched with cold acetonitrile and ultrapure water (4:3, v:v) for 5 min, and CO:COLLECTION_SUMMARY metabolites were extracted for subsequent LC-MS analysis. Long chain fatty acid CO:COLLECTION_SUMMARY Control: U251 cells without pimozide treatment. Long chain fatty acid Pimozide: CO:COLLECTION_SUMMARY U251 cells with pimozide treatment. CO:SAMPLE_TYPE Glioma cells #TREATMENT TR:TREATMENT_SUMMARY 3 million U251 cells were seeded in a 15-cm dish for 24 hr, then treated TR:TREATMENT_SUMMARY with/without Pimozide (3 µM) in a fresh medium containing 1% FBS, 5 mM glucose, TR:TREATMENT_SUMMARY 4 mM glutamine for another 24 hr #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After treatment, the cells were washed twice with cold PBS and quenched with SP:SAMPLEPREP_SUMMARY cold acetonitrile and ultrapure water (4:3, v:v) for 5 min. Metabolites were SP:SAMPLEPREP_SUMMARY then extracted for subsequent LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY LC method for long-chain fatty acid detection CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters ACQUITY UPLC BEH C8 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% acetic acid CH:SOLVENT_B 100% acetonitrile; 0.1% acetic acid CH:FLOW_GRADIENT started with 30% B, hold for 3 min, then increased to 99% B at 20 min, hold for CH:FLOW_GRADIENT 5 min; then hold at 30% B from 25.1 to 28 min CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS FullMS data was collected under negative mode. XCMS software was used for MS:MS_COMMENTS spectrum deconvolution and MetSign software for metabolite identification, MS:MS_COMMENTS cross-sample peak list alignment, normalization, and statistical analysis.To MS:MS_COMMENTS identify metabolites, 2DLC-MS/MS data was first matched to our in-house database MS:MS_COMMENTS that contains parent ion m/z, MS/MS spectra, and retention time of authentic MS:MS_COMMENTS standards. Threshold for spectral similarity was set ≥ 0.4, while thresholds MS:MS_COMMENTS of retention time difference and m/z variation window were respectively set ≤ MS:MS_COMMENTS 0.15 min and ≤ 5 ppm. 2DLC-MS/MS data without a match with the metabolites in MS:MS_COMMENTS the in-house database were further analyzed using Compound Discoverer software MS:MS_COMMENTS (v 2.0, Thermo Fisher Scientific, Germany), where MS/MS spectra similarity score MS:MS_COMMENTS threshold was set ≥ 40 with a maximum score of 100. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples LCFA_Control_1 LCFA_Control_2 LCFA_Control_3 LCFA_Control_4 LCFA_Pimozide_1 LCFA_Pimozide_2 LCFA_Pimozide_3 LCFA_Pimozide_4 Factors Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Control Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide Sample source:Human glioblastoma U251 cell line | Treatment:Pimozide Arachidonic Acid(None) 90866723.74 64480214.13 83430760.95 52284000.99 135939773.5 110365431.1 115455578.7 48793078.59 Arachidonic Acid(13C_8) 87040.4444 54017.60666 63852.38557 56474.70159 71213.07723 94324.82607 44927.37708 26442.94509 Adrenic acid(13C_2) 470238.056 316701.8702 230940.4365 171749.9154 665240.1841 1051065.577 1030946.41 481455.3728 Adrenic acid(None) 76086112 53803141.36 74058217.28 47808858.99 80217254.57 76932457 77118724 34444623.2 alpha-linolenic acid (None) 2099866 814822 955812 560572 1949120.586 3939918.881 1455125 815953 Arachidic acid(13C_2) 11631.34622 18566.36572 10692 2761.847 1116.754947 8576.355644 8433.603488 6192.79852 Arachidic acid(None) 13160879 9292654 10589596 7578618 12866338.37 11905701.82 10642056.49 7814466.47 Behenic acid(None) 4390692.158 3409722.94 3611838.1 2804272.74 9837131.417 9904980.697 9448799.741 7381257.081 Cis-11-eicosenoic acid(13C_2) 718445.6417 440729.1658 498924.1144 600502.8293 464150.1509 387652.809 412066.4445 236264.7131 Cis-11-eicosenoic acid(13C_3) 37837.42872 27781.85828 35404.16179 21368.19366 35664.89042 64812.24762 60285.72653 19880.48678 Cis-11-eicosenoic acid(13C_4) 230974.2313 167930.5911 202601.2336 136730.0929 254833.5099 220121.9447 268711.4581 127245.9508 Cis-11-eicosenoic acid(13C_6) 52162.41681 43515.55615 38862.01446 26992.90753 99026.00434 86195.44902 108759.9238 49351.26524 Cis-11-eicosenoic acid(None) 47759315.51 35165894.8 42770629.19 31805089.9 70737139.27 65272490.07 82187265.5 37295794.93 Dihomo-γ-linolenic acid(13C_8) 253070.1165 114055.9208 189354.3013 94526.24906 197916.168 111427.5971 131145.8842 75433.53968 Dihomo-γ-linolenic acid(None) 13531266.44 10826766.24 15019451.65 10608243.42 21008990.29 19442064.37 20005666.67 6611472.378 Docosahexaenoic acid(None) 50624014.48 33167351.88 45007801.74 29479991.75 58613911.74 52628604.63 51066892.57 23896953.43 Docosapentaenoic acid(None) 25825446.71 17674630.38 24465337.91 15025151.39 24302778.52 22296368.39 22059728.25 9407078.916 Eicosadienoic acid(13C_1) 3721533.898 2929581.664 5208960.627 2930081.599 6063253.372 4309966.07 5197052.975 2534225.179 Eicosadienoic acid(13C_2) 943402.1259 496899.9538 971324.7913 610376.8069 1313604.197 90097.44297 1135256.919 546566.475 Eicosadienoic acid(13C_3) 128411.6629 89277.584 124427.8078 75099.62406 80729.7061 107302.4747 75149.29137 72082.81956 Eicosadienoic acid(13C_4) 82306.71309 69602.08946 104546.7241 64943.74417 149709.1159 118533.8283 143863.8565 53449.87022 Eicosadienoic acid(13C_6) 7145.0276 5773.676625 8623.341057 5377.248957 66869.70856 57332.42705 51089.21875 21199.50564 Eicosadienoic acid(None) 20579785 14724160 20928512.59 13361110.99 27455429.56 24598041.48 23532453.58 11452565.95 Eicosapentaenoic acid(None) 5952366.303 3995592.246 5371962.289 3421626.187 8297307.417 7716033.537 7297168.875 3490297.809 Erucic acid(13C_4) 30984.97533 19286.9375 26822.16611 17101.11604 25979.49197 22110.3408 30860.69217 5655.002854 Erucic acid(None) 8721740.727 6330763.469 8804134.37 6467593.831 15724777.5 15613095.76 18065670.48 9888139.262 Heneicosylic acid(None) 3207591.205 1867572.79 2540722.383 1555809.201 2803251.526 2637267.573 2490712.418 2020986.533 Linoleic Acid (13C_2) 358754.2386 124748.4562 265051.8649 212210.3387 1115425.072 1060184.386 2065033.688 511378.0012 Linoleic Acid (13C_4) 152481.4926 87251.93755 113591.3881 79629.30749 241438.746 525664.4831 465106.1224 261084.49 Linoleic Acid (13C_6) 0 0 0 0 287772.9912 237940.0526 246500.5372 102513.9492 Linoleic Acid (13C_8) 0 0 0 0 94122.3278 75943.17804 74730.24313 25895.03199 Linoleic Acid (None) 40035577 22902173.05 31935814.04 19652388.35 28448776.18 63422464.9 40467492.46 18152622.4 Lauric acid(13C_2) 0 0 0 0 217699.5385 194125.1313 199185.571 92521.88683 Lauric acid(None) 84712770.88 63644477.67 71486725.17 52827418.23 70508238.53 68672062.57 61654076.85 33322282.33 Linoelaidic acid(13C_1) 2751470.496 2905991.832 4167753.594 2522520.489 5942657.689 15902503.82 4965190.027 2406015.211 Linoelaidic acid(None) 13981515 14710919.78 21254555.25 12818112.39 30256489.9 80505284.33 25195031.99 12153027.48 Margaric acid(None) 43802859.35 20046863.65 28508767.5 17072671.45 33629876.29 31066306 23262331.46 24290572.08 Myristic acid(None) 284204734.3 113379476.5 147013581.3 85731123.25 146220829 177555992.5 120176630.1 59952423.62 Myristic acid(13C_1) 1272485.495 519795.0811 212712.1076 391877.1374 378919.6571 977782.2714 270762.9167 154696.2658 Myristic acid(13C_2) 1996042.452 1420169.729 2074739.713 1138009.053 5050712.782 4374040.663 4348610.197 2035484.743 Myristic acid(13C_4) 677657.4345 509396.7624 646163.4937 438469.3495 2696784.005 2518919.719 2365467.746 1136621.031 Myristic acid(13C_6) 86275.58179 82170.85556 94776.93808 78516.50738 1002330.701 872158.0539 851632.8054 409697.9624 Nervonic acid(13C_2) 97112.4855 105260.085 118545.254 84502.60904 59619.20814 47006.45026 70765.37874 38426.56222 Nervonic acid(13C_4) 14677.50019 11002.73084 17736.96035 6346.990725 1762.684609 1760.273041 1873.853563 1293.672952 Nervonic acid(None) 6790214.189 6082021.821 6902219.26 5342643.952 26383010.32 26359446.33 28037673.47 19368400.07 Nonadecylic acid(None) 4042619.479 3310819.921 2628089.606 1669318.24 3846094.263 3513959.863 2610713.679 1836770.232 Oleic acid(13C_2) 4076058.709 6408451.189 500387.5827 5044822.085 849698.8473 5859058.013 6251161.988 3683430.567 Oleic acid(13C_3) 497452.8178 137450.1402 1091568.891 107069.1304 782644.3188 109485.0237 81341.43547 54523.21753 Oleic acid(13C_4) 3535195.583 2538441.169 3076516.714 2112010.806 4392709.679 3966294.041 2781505.885 2000723.097 Oleic acid(13C_6) 977367.7125 791383.9357 795232.0053 674517.7825 1383201.829 1856497.938 1768843.672 927173.4039 Oleic acid(None) 536340869.8 504075596.6 501800469.3 425782502.7 736549323.1 572350109.4 539012782.9 340744780.7 Palmitelaidic acid(None) 80816352.21 44145970.08 47005471.76 29402402.76 54624990.08 482719956.9 41937875.79 20053136.16 Palmitelaidic acid(13C_4) 539977.275 400037.8862 443738.7963 313676.178 819310.3974 777148.6144 761792.2768 349682.5341 Palmitelaidic acid(13C_6) 177444.7227 85452.88055 108670.7995 64954.83898 345053.8914 2990401.298 293229.6096 126190.2394 Palmitic acid(13C_2) 3376364.267 3403646.285 2268063.324 2932192.198 2509056.393 2450403.904 3185932.883 1238500.677 Palmitic acid(13C_4) 1923257.124 1851651.174 2183343.871 1617317.864 2454197.047 2185522.464 2405337.626 1338723.573 Palmitic acid(13C_6) 133559.507 252623.221 285968 229646 1002186.168 815307.7571 849302.4058 510728.0598 Palmitic acid(None) 1084810268 812269008.6 1115062720 757364334.4 851413497 830287278 800706481.5 567371010.5 palmitoleic acid(None) 54890201.41 41276904.43 71320376.81 31691572.07 110344649.5 112448913 96479497.93 48362383.77 palmitoleic acid(13C_2) 0 0 0 0 1680028.422 1701448.642 400573.7526 774594.6877 palmitoleic acid(13C_3) 163057.8724 97535.51771 209846.737 69905.38217 215879.0546 218631.4943 264321.564 72060.61202 palmitoleic acid(13C_4) 685402.681 511810.5955 682698.9896 442757.4087 3331557.642 3017647.401 2892764.525 1408780.284 palmitoleic acid(13C_6) 142460.7915 99853.98693 150354.9418 92044.7865 1448304.69 1245791.855 1241717.414 619147.6328 palmitoleic acid(13C_8) 0 0 0 0 485204.7512 397915.5611 385833.2916 179480.4216 palmitoleic acid(13C_10) 0 0 0 0 43872.09649 42795.03202 40033.48582 20238.77725 Pentadecylic acid(None) 121639763.4 25285294.79 32561855.28 19113856.74 35802697.61 99821391.92 24916122.69 13062774.7 Pinolenic acid(None) 11572422.06 6024750.384 7668754.699 4969872.283 22084126.55 20336870.19 17671487.81 8743221.783 Pinolenic acid(13C_2) 194192 230433.5501 283744.4 186569.6514 857862.8418 961161.9832 678568.6451 301546.7458 Pinolenic acid(13C_3) 0 0 0 0 60851.09446 45407.68834 40189.39573 16220.56248 Pinolenic acid(13C_4) 75773.17692 51314.87119 86426.14831 40444.54567 627055.9634 508604.1518 487747.3686 253003.6602 Pinolenic acid(13C_6) 0 0 0 0 159929.6515 88510.68704 110539.7245 32502.28247 Stearic acid(13C_4) 372632.0819 387400.5071 392495.2414 332221.2155 253770.9643 292957.7714 294172.4076 176840.4574 Stearic acid(None) 558177009.5 522860528.5 577054006.3 480877162.6 542022482 522163522.3 482973361 364920051.2 stearidonic acid(None) 294797.3966 202013.4521 464877.0466 185233.2657 1016200.755 1049677.078 837752.0172 386562.3979 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name M/Z RT_min InHouse_CAS Arachidonic Acid(None) 303.2331072 14.19 Standard database Arachidonic Acid(13C_8) 311.2589876 14.19 Standard database Adrenic acid(13C_2) 333.2706949 15.29 Standard database Adrenic acid(None) 331.2646809 15.29 Standard database alpha-linolenic acid (None) 277.2175185 13.3 Standard database Arachidic acid(13C_2) 313.3021641 17.42 Standard database Arachidic acid(None) 311.2958456 17.42 Standard database Behenic acid(None) 339.3275867 18.49 Standard database Cis-11-eicosenoic acid(13C_2) 311.2860359 16.47 Standard database Cis-11-eicosenoic acid(13C_3) 312.2897525 16.47 Standard database Cis-11-eicosenoic acid(13C_4) 313.2928683 16.47 Standard database Cis-11-eicosenoic acid(13C_6) 315.300047 16.47 Standard database Cis-11-eicosenoic acid(None) 309.2800312 16.47 Standard database Dihomo-γ-linolenic acid(13C_8) 313.2750066 14.76 Standard database Dihomo-γ-linolenic acid(None) 305.2483414 14.76 Standard database Docosahexaenoic acid(None) 327.2331147 14.07 Standard database Docosapentaenoic acid(None) 329.2489022 14.55 Standard database Eicosadienoic acid(13C_1) 308.2676544 15.57 Standard database Eicosadienoic acid(13C_2) 309.2708244 15.57 Standard database Eicosadienoic acid(13C_3) 310.2737099 15.57 Standard database Eicosadienoic acid(13C_4) 311.2778613 15.57 Standard database Eicosadienoic acid(13C_6) 313.2848347 15.57 Standard database Eicosadienoic acid(None) 307.2646321 15.57 Standard database Eicosapentaenoic acid(None) 301.2176184 13.34 Standard database Erucic acid(13C_4) 341.3249465 17.61 Standard database Erucic acid(None) 337.3114342 17.61 Standard database Heneicosylic acid(None) 325.3115874 17.98 Standard database Linoleic Acid (13C_2) 281.2388832 14.21 Standard database Linoleic Acid (13C_4) 283.2462158 14.21 Standard database Linoleic Acid (13C_6) 0 14.21 Standard database Linoleic Acid (13C_8) 0 14.21 Standard database Linoleic Acid (None) 279.2330331 14.21 Standard database Lauric acid(13C_2) 0 11.33 Standard database Lauric acid(None) 199.1707696 11.33 Standard database Linoelaidic acid(13C_1) 280.2365217 14.58 Standard database Linoelaidic acid(None) 279.233185 14.58 Standard database Margaric acid(None) 269.2486257 15.49 Standard database Myristic acid(None) 227.202112 13.16 Standard database Myristic acid(13C_1) 228.204705 13.16 Standard database Myristic acid(13C_2) 229.2078844 13.16 Standard database Myristic acid(13C_4) 231.2152992 13.16 Standard database Myristic acid(13C_6) 233.2223306 13.16 Standard database Nervonic acid(13C_2) 367.3492931 18.61 Standard database Nervonic acid(13C_4) 369.3564795 18.61 Standard database Nervonic acid(None) 365.3430189 18.61 Standard database Nonadecylic acid(None) 297.2802124 16.82 Standard database Oleic acid(13C_2) 283.2541582 15.19 Standard database Oleic acid(13C_3) 284.2580084 15.19 Standard database Oleic acid(13C_4) 285.2616629 15.19 Standard database Oleic acid(13C_6) 287.2689265 15.19 Standard database Oleic acid(None) 281.2488997 15.19 Standard database Palmitelaidic acid(None) 253.2174629 13.86 Standard database Palmitelaidic acid(13C_4) 257.2301705 13.86 Standard database Palmitelaidic acid(13C_6) 259.2373903 13.86 Standard database Palmitic acid(13C_2) 257.2385838 14.77 Standard database Palmitic acid(13C_4) 259.2457344 14.77 Standard database Palmitic acid(13C_6) 261.2521058 14.77 Standard database Palmitic acid(None) 255.233184 14.77 Standard database palmitoleic acid(None) 253.217497 13.68 Standard database palmitoleic acid(13C_2) 0 13.68 Standard database palmitoleic acid(13C_3) 256.2267393 13.68 Standard database palmitoleic acid(13C_4) 257.2305894 13.68 Standard database palmitoleic acid(13C_6) 259.2375427 13.68 Standard database palmitoleic acid(13C_8) 0 13.68 Standard database palmitoleic acid(13C_10) 0 13.68 Standard database Pentadecylic acid(None) 241.2175152 13.98 Standard database Pinolenic acid(None) 277.217519 13.63 Standard database Pinolenic acid(13C_2) 279.223816 13.63 Standard database Pinolenic acid(13C_3) 0 13.63 Standard database Pinolenic acid(13C_4) 281.2308866 13.63 Standard database Pinolenic acid(13C_6) 0 13.63 Standard database Stearic acid(13C_4) 287.2774938 16.19 Standard database Stearic acid(None) 283.2645021 16.19 Standard database stearidonic acid(None) 275.2016354 12.58 Standard database METABOLITES_END #END