#METABOLOMICS WORKBENCH tdy2102_20211118_145809 DATATRACK_ID:2935 STUDY_ID:ST002054 ANALYSIS_ID:AN003345 PROJECT_ID:PR001299 VERSION 1 CREATED_ON January 3, 2022, 11:58 am #PROJECT PR:PROJECT_TITLE Jorida Data PR:PROJECT_SUMMARY Reduced ER-mitochondria connectivity promotes neuroblastoma multidrug PR:PROJECT_SUMMARY resistance. PR:INSTITUTE Columbia University - Medical Center PR:DEPARTMENT Neurology PR:LABORATORY Area-Gomez Lab PR:LAST_NAME Yun PR:FIRST_NAME Taekyung PR:ADDRESS 650 W 168th Street, New York, NY, 10032, USA PR:EMAIL tdy2102@cumc.columbia.edu PR:PHONE 212-305-3836 #STUDY ST:STUDY_TITLE Jorida Data ST:STUDY_SUMMARY Reduced ER-mitochondria connectivity promotes neuroblastoma multidrug ST:STUDY_SUMMARY resistance. ST:INSTITUTE Columbia University ST:DEPARTMENT Neurology ST:LABORATORY Area-Gomez Lab ST:LAST_NAME Yun ST:FIRST_NAME Taekyung ST:ADDRESS 650 W 168th Street ST:EMAIL tdy2102@cumc.columbia.edu ST:PHONE 212-305-3836 #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 - 2021_06_16_Jorida_Run 02 Genotype:CHLA 136 RAW_FILE_NAME=2021_06_16 Jorida Pos 02; RAW_FILE_NAME=2021_06_16 Jorida Neg 02 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 03 Genotype:COGN 144 RAW_FILE_NAME=2021_06_16 Jorida Pos 03; RAW_FILE_NAME=2021_06_16 Jorida Neg 03 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 04 Genotype:BE 2 RAW_FILE_NAME=2021_06_16 Jorida Pos 04; RAW_FILE_NAME=2021_06_16 Jorida Neg 04 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 05 Genotype:CHLA 122 RAW_FILE_NAME=2021_06_16 Jorida Pos 05; RAW_FILE_NAME=2021_06_16 Jorida Neg 05 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 06 Genotype:CHLA 15 RAW_FILE_NAME=2021_06_16 Jorida Pos 06; RAW_FILE_NAME=2021_06_16 Jorida Neg 06 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 07 Genotype:BE 2 RAW_FILE_NAME=2021_06_16 Jorida Pos 07; RAW_FILE_NAME=2021_06_16 Jorida Neg 07 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 08 Genotype:CHLA 136 RAW_FILE_NAME=2021_06_16 Jorida Pos 08; RAW_FILE_NAME=2021_06_16 Jorida Neg 08 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 10 Genotype:CHLA 15 RAW_FILE_NAME=2021_06_16 Jorida Pos 10; RAW_FILE_NAME=2021_06_16 Jorida Neg 10 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 11 Genotype:CHLA 20 RAW_FILE_NAME=2021_06_16 Jorida Pos 11; RAW_FILE_NAME=2021_06_16 Jorida Neg 11 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 12 Genotype:CHLA 122 RAW_FILE_NAME=2021_06_16 Jorida Pos 12; RAW_FILE_NAME=2021_06_16 Jorida Neg 12 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 13 Genotype:COGN 144 RAW_FILE_NAME=2021_06_16 Jorida Pos 13; RAW_FILE_NAME=2021_06_16 Jorida Neg 13 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 14 Genotype:COGN 145 RAW_FILE_NAME=2021_06_16 Jorida Pos 14; RAW_FILE_NAME=2021_06_16 Jorida Neg 14 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 15 Genotype:CHLA 136 RAW_FILE_NAME=2021_06_16 Jorida Pos 15; RAW_FILE_NAME=2021_06_16 Jorida Neg 15 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 16 Genotype:BE 1 RAW_FILE_NAME=2021_06_16 Jorida Pos 16; RAW_FILE_NAME=2021_06_16 Jorida Neg 16 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 18 Genotype:CHLA 20 RAW_FILE_NAME=2021_06_16 Jorida Pos 18; RAW_FILE_NAME=2021_06_16 Jorida Neg 18 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 19 Genotype:CHLA 122 RAW_FILE_NAME=2021_06_16 Jorida Pos 19; RAW_FILE_NAME=2021_06_16 Jorida Neg 19 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 20 Genotype:CHLA 15 RAW_FILE_NAME=2021_06_16 Jorida Pos 20; RAW_FILE_NAME=2021_06_16 Jorida Neg 20 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 21 Genotype:CHLA 20 RAW_FILE_NAME=2021_06_16 Jorida Pos 21; RAW_FILE_NAME=2021_06_16 Jorida Neg 21 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 22 Genotype:CHLA 15 RAW_FILE_NAME=2021_06_16 Jorida Pos 22; RAW_FILE_NAME=2021_06_16 Jorida Neg 22 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 23 Genotype:COGN 145 RAW_FILE_NAME=2021_06_16 Jorida Pos 23; RAW_FILE_NAME=2021_06_16 Jorida Neg 23 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 24 Genotype:COGN 145 RAW_FILE_NAME=2021_06_16 Jorida Pos 24; RAW_FILE_NAME=2021_06_16 Jorida Neg 24 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 26 Genotype:BE 1 RAW_FILE_NAME=2021_06_16 Jorida Pos 26; RAW_FILE_NAME=2021_06_16 Jorida Neg 26 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 27 Genotype:BE 1 RAW_FILE_NAME=2021_06_16 Jorida Pos 27; RAW_FILE_NAME=2021_06_16 Jorida Neg 27 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 28 Genotype:COGN 144 RAW_FILE_NAME=2021_06_16 Jorida Pos 28; RAW_FILE_NAME=2021_06_16 Jorida Neg 28 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 29 Genotype:CHLA 122 RAW_FILE_NAME=2021_06_16 Jorida Pos 29; RAW_FILE_NAME=2021_06_16 Jorida Neg 29 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 30 Genotype:COGN 144 RAW_FILE_NAME=2021_06_16 Jorida Pos 30; RAW_FILE_NAME=2021_06_16 Jorida Neg 30 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 31 Genotype:CHLA 136 RAW_FILE_NAME=2021_06_16 Jorida Pos 31; RAW_FILE_NAME=2021_06_16 Jorida Neg 31 SUBJECT_SAMPLE_FACTORS - 2021_06_16_Jorida_Run 32 Genotype:BE 2 RAW_FILE_NAME=2021_06_16 Jorida Pos 32; RAW_FILE_NAME=2021_06_16 Jorida Neg 32 #COLLECTION CO:COLLECTION_SUMMARY Cells were collected in cold PBS and suspended in cold Buffer A with protease CO:COLLECTION_SUMMARY inhibitor at 10 million cells/ml CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were treated with IMDM Media 12440 supplemented in 10% fetal bovine serum, TR:TREATMENT_SUMMARY 2mM L-glutamine, 1% ITS, 100U/ml of penicillin and 100 mcg/ml gentamycin. Cell TR:TREATMENT_SUMMARY cultures were incubated at 37 degree Celsius in a humidified atmosphere of 5% TR:TREATMENT_SUMMARY CO2. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Lipids were extracted from the cell pellet (Bligh/Dyer). 900 ul SP:SAMPLEPREP_SUMMARY chlorofrom/methanol (1/2) into the cell pellet, then incubated at 4C for 1 hour SP:SAMPLEPREP_SUMMARY agigated (300rpm). Chloroform(300ul) and MQ water(250ul) were added discrete SP:SAMPLEPREP_SUMMARY order, then vortex and cetrifuged for 2min at 9000 rpm. Bottom organic phase was SP:SAMPLEPREP_SUMMARY collected and dried using vacuum concentrator. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME Waters Acquity BEH HSS T3 (150x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Synapt G2 Si QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Raw data were converted into ABF files using Analysis Base File Converter. These MS:MS_COMMENTS converted files were used for MS-Dial to align/identify peaks/calculate peak MS:MS_COMMENTS area. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples 2021_06_16_Jorida_Run 02 2021_06_16_Jorida_Run 03 2021_06_16_Jorida_Run 04 2021_06_16_Jorida_Run 05 2021_06_16_Jorida_Run 06 2021_06_16_Jorida_Run 07 2021_06_16_Jorida_Run 08 2021_06_16_Jorida_Run 10 2021_06_16_Jorida_Run 11 2021_06_16_Jorida_Run 12 2021_06_16_Jorida_Run 13 2021_06_16_Jorida_Run 14 2021_06_16_Jorida_Run 15 2021_06_16_Jorida_Run 16 2021_06_16_Jorida_Run 18 2021_06_16_Jorida_Run 19 2021_06_16_Jorida_Run 20 2021_06_16_Jorida_Run 21 2021_06_16_Jorida_Run 22 2021_06_16_Jorida_Run 23 2021_06_16_Jorida_Run 24 2021_06_16_Jorida_Run 26 2021_06_16_Jorida_Run 27 2021_06_16_Jorida_Run 28 2021_06_16_Jorida_Run 29 2021_06_16_Jorida_Run 30 2021_06_16_Jorida_Run 31 2021_06_16_Jorida_Run 32 Factors Genotype:CHLA 136 Genotype:COGN 144 Genotype:BE 2 Genotype:CHLA 122 Genotype:CHLA 15 Genotype:BE 2 Genotype:CHLA 136 Genotype:CHLA 15 Genotype:CHLA 20 Genotype:CHLA 122 Genotype:COGN 144 Genotype:COGN 145 Genotype:CHLA 136 Genotype:BE 1 Genotype:CHLA 20 Genotype:CHLA 122 Genotype:CHLA 15 Genotype:CHLA 20 Genotype:CHLA 15 Genotype:COGN 145 Genotype:COGN 145 Genotype:BE 1 Genotype:BE 1 Genotype:COGN 144 Genotype:CHLA 122 Genotype:COGN 144 Genotype:CHLA 136 Genotype:BE 2 LPC 16:0 3.603855905 2.891900486 10.56390704 2.99195682 6.4470806 8.822735472 7.028114484 13.00834057 8.112112968 25.5152073 0.431219074 5.984648689 5.815048819 8.35454672 5.343291416 7.417364577 4.406882668 1.599543494 17.74769146 12.42870371 19.57671958 25.93661921 9.245864905 12.25041442 11.91531357 0.57012774 5.058346817 12.6586136 LPC 18:1 2.579945193 1.276871656 4.578833653 1.147391796 2.656140581 3.681477397 4.543164752 4.819141272 2.632550769 6.058214622 0.158332886 1.895495423 1.816686931 2.264394493 2.663855728 5.03163798 1.406983525 0.867797568 5.746861978 6.283514888 9.39466819 7.009603903 4.755326375 4.729638843 4.860590411 0.205456736 3.916220918 5.092077328 PC 30:1 37.68876346 35.99329077 176.5282276 22.46427299 13.46752485 319.4614744 225.3510431 389.458943 175.8646235 11.24331909 0.166070628 9.117040419 140.5561913 7.978252687 178.2226259 85.6824049 33.8022147 14.33227086 391.8121628 201.7947858 482.9328402 14.1396472 41.36494696 75.63098779 128.9965017 0.566958423 232.2548709 283.5471396 PC 32:0 552.6688307 114.7005304 820.6128883 209.4435197 140.29539 1020.321164 1578.724916 783.9031144 852.3970295 204.9149122 8.588512358 80.56512779 907.8849672 104.8429336 668.2893991 564.7196232 223.2788273 198.310455 1181.370941 707.9657469 1336.438013 174.4083271 281.119582 256.2666982 717.7578865 11.14516407 765.0590582 827.1310199 PC 32:1 444.9667588 217.2639515 1341.337269 234.0461405 157.6215865 1503.866507 1684.750591 1519.020318 932.0210491 207.0367331 8.039597293 90.76538825 938.2415801 101.612599 1053.617941 796.7417285 272.1434478 181.8844212 1786.324668 1124.902912 2021.111823 210.3511402 330.4725202 537.2484397 1203.637264 13.7881546 922.9920866 1530.683087 PC 34:0 299.2219325 72.12408894 347.2944811 96.02482778 49.80264792 263.5789948 496.6936871 293.7302428 509.036646 99.82645561 2.487303459 28.72710074 348.4872356 45.43553685 214.5859691 261.0783734 114.3123811 120.1987895 504.5201549 411.1749312 642.7726278 95.10933024 157.7067004 114.1521409 359.6701314 3.668816874 254.5112292 149.6347239 PC 34:1 1227.959901 607.78704 2169.399943 476.6513585 311.0360437 1724.398811 2023.382785 2112.585085 2045.698283 693.3228507 39.90992098 243.8607662 1632.621434 348.8095063 1215.953139 1312.127263 600.7946634 574.4894714 2233.566711 1701.201259 2587.698308 667.5756666 812.6855988 843.0664453 2075.749425 53.74808745 1587.43194 1590.974096 PC 34:2 200.9388433 108.7710683 567.313565 82.55234474 43.06861648 769.7439017 752.0461448 930.4282058 547.6913162 257.3285014 4.48407202 25.91454727 483.1165226 41.79812481 544.9238112 393.5093649 147.2737868 80.09927168 947.2875532 713.3972369 1365.373451 197.6074585 204.2760855 276.2107928 946.315886 8.070519424 696.3614401 719.7290419 PC 36:4 80.72557805 27.27046007 73.32465797 33.50371033 48.02653423 17.50760932 157.8845486 110.8411225 206.3629457 157.3879373 3.696659244 22.23159771 180.2848357 25.25067998 37.05076078 56.4136002 87.01657181 93.58577352 237.8087072 126.1217489 205.3379174 78.14654669 97.82658295 133.4252033 394.0838659 5.588147159 35.75059466 20.42359937 PC 38:5 118.4915007 16.0743321 66.58109337 23.79285567 21.67890784 15.21928558 127.7425328 53.06408909 119.4647234 85.69868677 1.227475567 13.48076567 148.9697849 23.60837039 16.07062205 70.20314676 52.93507252 61.93777723 105.7826142 110.2317018 148.3888133 65.49588574 101.6364788 83.07796491 289.3761886 1.701740643 26.23937662 15.93311198 PC 38:6 98.10746886 21.12659668 44.89745929 17.45826583 12.95004103 9.575262215 146.3981015 124.5055826 124.8896145 20.16191706 0.562367334 7.962864511 75.60346759 16.25658787 22.29522702 155.1302624 27.86123796 32.29931543 113.9613364 86.48902975 201.4754716 23.34898997 27.22583797 61.97697966 118.1397172 0.886131476 14.78149639 22.83580541 PC 36:1 482.8742529 215.3643415 1187.368523 330.6809207 110.6409162 691.0045262 1075.716544 1048.254415 1047.423854 450.0650076 14.92026915 106.1396292 830.4127634 201.1742681 470.8965529 893.9777472 219.4476123 185.3597487 1251.336313 1058.482026 1437.867724 449.582384 563.7538364 592.0527003 1338.514809 18.54778316 745.268261 903.1035702 PC 38:1 14.92041723 3.507033338 70.34865794 5.552833649 3.239939588 30.10707976 46.81329782 94.65356793 60.25116018 12.97847218 0.132202559 1.457850279 32.9950467 4.389896798 18.60411347 32.28093861 10.15448564 7.827520941 76.47249458 31.47014255 48.79084881 12.68029702 14.08219146 12.40155612 60.03489051 0.194892319 27.32337212 31.11262536 PC 38:2 13.14916104 4.901330064 58.0588843 6.973781645 5.335536654 92.94152633 67.48495379 51.32064656 45.06862757 15.89027754 0.311352086 2.368787556 36.70307409 9.176742698 32.27520582 36.33119943 11.45806073 12.30395489 51.77374466 24.94594147 40.9518896 18.92100947 21.53493503 9.3514945 53.40678376 0.384497288 54.75830914 57.05139611 PC 38:4 49.45804291 20.25312083 72.97991469 20.94997252 26.73925284 41.01109961 82.05285516 55.43098868 103.7782698 124.3262131 3.271279778 21.30080253 125.9578177 24.57711077 54.85146154 37.55726895 78.60904483 60.16710358 129.4268484 106.2397997 162.5110328 64.10916512 90.16599274 80.63803715 271.4222576 4.284777544 57.00196835 40.21443415 PC 36:2 405.4299073 136.5715065 1238.587785 179.5074995 93.92866096 1278.322963 1427.131647 1140.007896 674.6000188 268.9854779 5.96524942 59.79825193 621.4801944 144.5805573 508.6694853 830.275442 175.9565293 220.4516048 855.4663401 633.5573299 1063.941011 332.2815145 372.689303 252.3567688 1007.455553 8.93409807 819.2704305 1284.14113 PC 36:3 37.98297032 27.6161109 187.7791941 17.23030878 13.04285388 142.8158724 161.6750847 176.0514706 113.9681194 54.59464409 0.587942243 6.688520209 123.826083 13.39642294 196.6678042 68.57227485 41.72749348 22.21058443 150.7011636 134.46125 290.8122704 49.71192927 49.13271435 51.8988962 130.4755213 0.884120025 126.790895 131.9024869 PC 40:7 65.30400406 13.75939619 59.55388301 14.29822339 7.91657189 10.59953753 147.2836679 118.4402357 85.03610374 13.20636812 0.257339607 4.611762838 52.65461489 6.97491301 19.45833324 171.203472 15.48031871 19.69476131 87.94835946 64.8959414 131.7678295 11.46271508 24.79419628 36.98511965 98.96445681 0.457406569 19.68475802 28.73095097 PC 42:4 1.583837224 0.769727111 3.735450224 0.947887946 0.450225614 5.566314998 6.281906809 3.764179183 6.276234979 1.333626368 0.047625722 0.401937884 3.267623174 0.989100252 5.588109472 2.228368576 0.9186033 0.82861527 5.10105692 3.536907944 5.909289412 1.563645201 1.386579718 1.862669828 4.345290119 0.066070142 8.201709177 2.719265983 PC 38:3 27.13771545 28.16842242 70.70185934 11.39727171 11.57148383 65.99180907 120.3753236 89.03621092 115.0073375 46.42151926 0.609308405 7.168984429 90.73555738 27.75415213 88.39836137 58.61787618 33.62872997 24.48050411 142.4082447 100.0837331 189.7126982 45.73787209 41.04712608 57.87970975 152.5619513 0.69292195 101.753314 49.99817359 PC 40:4 14.52186667 6.54833463 9.968639879 4.503095321 4.6907264 15.1033451 33.22762966 19.29360379 26.8276118 17.62017015 0.633474768 5.867722225 35.55252765 9.784493245 36.5442268 13.61634528 9.43673135 8.517633129 25.07978276 64.02461107 54.82765889 31.66187886 30.42699277 32.91018282 42.67332368 0.762584702 31.87455691 10.77067973 LPE 16:0 0.133852437 0.133223553 1.184356917 0.098035376 0.261300327 0.934635319 0.288122193 0.453988109 0.290424412 0.093650637 0.0084144 0.073417363 0.136093998 0.096309992 0.26823696 0.155112448 0.095668393 0.068414171 0.84437339 0.372892585 0.698273285 0.129988517 0.151930807 0.251094127 0.311283829 0.011995305 0.234224681 0.637092722 LPE 18:0 1.967042215 2.032434312 13.20094198 1.48470169 2.155788174 8.000093995 3.719598453 9.588089443 3.405013303 1.774970302 0.093995437 1.093541318 2.162362074 2.067043073 2.117273816 4.080501854 1.777475356 0.841199584 14.16400922 7.605963335 10.74965765 3.845493022 5.417029076 4.92755576 5.133024212 0.173422316 4.058703999 9.016408173 LPE 18:1 0.233252436 0.228780191 1.325986844 0.207290179 0.519744612 1.606515753 0.379389789 0.88572119 0.249265815 0.208080263 0.013091056 0.123538722 0.243195565 0.197321245 0.322591407 0.512058157 0.158034649 0.114637113 0.920708789 0.798599179 1.037838577 0.290713042 0.358703053 0.552635342 0.817058781 0.021142636 0.441838054 1.600363853 LPE 20:0 0.214586128 0.272830452 0.395855915 0.24341065 0.313956709 0.18121012 0.181911924 0.408966417 0.308777262 1.017764178 0.095715586 0.483428232 0.343497015 0.547860288 0.12022957 0.347361101 0.413266529 0.13933921 0.593387093 0.703692024 0.464355662 0.841821898 0.71163754 0.620729983 0.666934678 0.06099581 0.137535316 0.361778006 LPE 20:1 0.038703798 0.063973404 0.278157656 0.043766154 0.097728404 0.379036676 0.092450565 0.334247178 0.072482724 0.052218837 0.008063202 0.03086959 0.066758028 0.088526562 0.077826063 0.121114747 0.040407155 0.027740372 0.230124416 0.159200819 0.210171053 0.103219871 0.126646461 0.098855502 0.145204913 0.006529562 0.130667922 0.259201169 LPE O-18:1 1.266179703 0.616834208 10.49221488 0.999371092 1.335523457 7.025855742 3.024592374 12.27758285 1.997709411 1.554698739 0.070475977 0.557520461 1.512872058 0.873404192 1.01303798 4.49902697 1.14736599 0.590926408 6.774720085 2.438159369 3.687971845 1.500694997 1.050884776 1.848140085 2.980861164 0.077225957 4.267673017 8.403749897 LPE O-18:2 0.275030878 0.169039776 0.520309114 0.19086653 0.238362913 0.859540029 0.5325426 0.99378434 0.132626629 0.233916775 0.017735461 0.155491288 0.260081565 0.235983164 0.10941214 0.640996878 0.11849556 0.073751811 0.648983024 0.696215865 1.004895581 0.287592055 0.266952737 0.679705931 0.561416749 0.02153994 0.645373925 1.065086597 LPE O-20:1 0.346132612 0.107844888 0.465823125 0.147557389 0.174975748 0.328520127 0.609859264 0.459753814 0.386210113 0.157767052 0.016398762 0.101247558 0.260666796 0.138725756 0.179984396 0.304449263 0.173242645 0.171301898 0.30721097 0.203561208 0.345877219 0.122168842 0.143887259 0.211427868 0.267457954 0.019126404 0.29387279 0.229404674 PE 32:1 2.28606888 1.490058222 9.395853806 1.095940026 0.650948141 15.24251698 7.735119951 10.34305548 5.053416598 0.868567599 0.021894851 0.406737806 4.207145302 0.476535402 6.270424629 3.598358759 1.617581719 0.744320035 9.237791414 5.450247949 11.1502619 0.844083821 2.633563334 3.063147617 4.335119662 0.065378828 9.087960193 8.318465762 PE 32:0 46.46020743 11.7676812 152.442086 16.72896006 10.26076405 204.0385573 160.045321 113.7706354 72.31366665 19.65548122 0.386941926 4.660233023 72.33984054 8.653970052 66.04174977 65.66974814 21.18740717 10.70146428 114.0570611 84.0527022 162.4447319 17.16889275 44.39634516 39.14965201 73.27978022 0.872075714 120.9607088 101.2663822 PE 34:0 12.34911001 4.075962815 15.66693329 5.392912873 3.513011795 21.73869517 17.55487051 11.53222722 7.055567328 4.587254602 0.315003523 1.948939814 8.33332458 2.850710155 6.022419045 8.603174756 4.019565752 3.604292326 10.62649795 13.91221562 22.82285735 3.50818448 6.292567495 8.317023984 14.64000031 0.50443959 10.75744332 14.85315782 PE 34:1 111.7595162 47.49473809 299.2491022 51.01686986 32.77538856 287.1241528 152.6335367 116.0239269 110.5569877 57.7477634 2.18536362 21.07244915 124.4291716 33.06600187 125.3588739 93.46198386 47.61928738 43.54616898 149.5576624 164.9465465 260.5939246 44.32029649 66.94005756 89.44313417 162.5997137 5.071462698 79.61865031 145.3897775 PE 36:3 4.587698851 3.604096338 30.39000794 5.334113317 2.440338766 62.72246963 5.462540458 14.24505408 5.259345799 11.02081436 0.06406826 0.923327788 4.654776032 2.090457199 15.71959725 8.179828313 5.233179985 2.593562474 13.61502486 7.885848927 12.98584105 7.409749268 8.129582392 4.952092057 15.35360048 0.113983665 10.23671703 37.67067174 PE 38:2 10.09953292 4.605400405 90.24326552 5.133634688 3.857533575 127.2970183 26.05394343 90.82224881 14.17125236 8.292782028 0.118324252 0.990785031 28.37773418 8.70935864 22.54171955 20.92516478 7.56469207 5.427224613 54.44832914 17.14126517 27.89359721 10.369903 15.87992667 8.746862469 34.5154246 0.210778207 23.62413298 43.01939082 PE 38:6 32.10947379 7.255299949 26.57839207 4.907421922 9.585049796 11.33066035 47.9841975 18.18542265 32.50891699 5.335351722 0.096063859 1.328627208 37.92284468 2.652549456 14.53913285 17.50744694 17.08962728 15.44882009 37.92464525 28.12455821 58.18160709 2.382009517 8.726357049 14.72915597 28.85382921 0.292953989 5.730586803 9.681290298 PE 34:2 5.92778822 6.9046144 51.86713409 4.813993424 2.425050928 161.6352573 23.62028387 37.14744313 7.72486065 3.277744689 0.214344123 1.509855457 6.357206722 2.696361812 47.3741705 11.55516616 4.157452639 3.448777722 20.93210155 12.66814199 35.27493663 4.2864806 5.454519364 8.2453959 11.52925709 0.365744741 35.46955112 94.52814395 PE 36:4 17.6198715 4.839167587 42.1988875 6.037278451 14.48782129 16.60409103 27.1426002 10.7787442 31.42271895 14.54082425 0.345605243 3.501678841 18.81228546 3.937141766 11.12490179 5.38963746 22.55965273 26.30167853 40.14573903 19.26247711 34.21099659 8.419240483 21.98770898 20.28558644 52.12820457 0.742909519 9.303051163 7.470923336 PE 36:1 32.46203344 7.396966912 132.6350591 11.55160859 1.418092651 11.66031744 13.65626421 17.23668054 8.85806503 3.817255217 0.58171872 1.154461322 7.928217685 1.719338373 6.883743699 6.809204942 3.372659358 2.591937023 15.73261561 6.898745784 13.40453002 3.827635432 6.689128232 5.163582239 14.09212349 0.835557293 12.48083687 13.76974477 PE 38:1 0.479712675 0.224911345 0.847111879 0.309407868 0.270415724 1.674781121 1.219080439 0.928319573 0.722524158 0.615397461 0.038007156 0.161633206 0.69298646 0.287336156 0.680428739 0.817726086 0.376850526 0.351749057 0.980404693 0.899841847 1.237882205 0.408280747 0.715821437 0.56475536 1.057367611 0.055299062 1.121549181 1.09331605 PE 38:3 58.17047589 80.50914282 193.9482693 56.1072677 19.38489638 536.9095686 207.860263 454.0258651 130.5242244 75.22997351 0.675322842 11.15982256 280.7953711 58.0613973 309.55174 162.0193404 38.27401217 28.36085871 245.8617521 114.2385787 188.7422151 60.30261713 61.47799708 73.78056026 156.8617994 1.605202847 349.5442445 276.3992577 PE 38:4 518.5425966 86.31137486 673.8054211 128.5550784 98.04713043 152.166052 566.7251279 333.2195244 379.5166183 254.1001005 6.345730633 40.32486282 413.6550132 70.17107341 148.1286942 318.2887533 196.7353867 179.0669788 444.5473781 305.3158829 480.6934114 193.2547584 409.7152408 268.9879761 630.9040516 14.17447589 261.6267427 101.8384927 PE 40:4 89.58726223 20.5413359 52.47263625 19.11768403 40.13390926 208.4816705 104.1780575 51.4974152 53.66663229 39.19503377 1.751059505 19.33399141 118.2672171 28.59293602 88.05834572 21.77936318 85.53826477 53.28163604 82.58398305 225.6877723 280.0221849 80.39765739 192.0256044 120.5502647 83.25413982 4.244703731 80.29045931 68.10076147 PE 40:6 80.79038122 20.28848586 113.9769121 11.1696973 19.13441225 39.90875299 153.8098312 125.317624 79.77222053 10.74222901 0.661042669 7.157826097 56.18495134 8.731685625 41.34671405 49.25442925 39.13595471 31.32154769 131.1945734 89.21234162 163.9981141 10.10996706 35.90220484 41.07988515 47.66750768 1.621092757 30.11904689 36.89612471 PE 36:2 101.8444266 62.07465875 541.4728785 90.14969586 42.37483653 1130.721705 276.5681433 438.0610043 89.8745634 88.69556118 1.759833181 21.51710413 158.4324338 62.0153204 231.3774764 339.3361757 45.16519274 42.17174841 244.6775841 239.6088164 398.7531899 85.95128111 102.8588206 150.4758495 317.4188919 3.720176466 331.9671674 749.1466891 PE 38:5 3.597766868 0.574788806 16.19027943 1.202664868 0.473380049 23.09255343 12.15841838 6.145746706 5.900156111 2.03555469 0.10687586 0.456933562 2.375836577 0.471579474 8.307572131 10.97022028 0.77689869 0.761229825 4.381397014 2.219756991 4.759089415 1.62480216 2.140898434 1.335935903 3.156964105 0.143202958 13.48296537 8.83925804 PE 40:7 42.74863271 14.04703512 59.4256819 9.028512297 11.8464866 32.40448368 62.0995609 35.25414159 26.79108418 8.961801976 0.194778946 3.2661823 40.34318856 6.498001113 14.54787202 37.72507878 21.39860695 24.64171597 45.25578958 48.9012969 83.84843666 7.724116032 25.15557921 28.55608662 52.86848306 0.506189994 18.61305191 34.70492854 PE 40:5 60.75156786 8.64635074 85.42219906 16.7688267 12.36834163 42.82652818 86.93388973 45.30739041 30.13468315 15.9952591 0.630885729 6.986672058 54.01607566 12.54689097 20.5403567 47.09773043 21.47703201 19.6947995 53.92159632 102.3164841 151.3881173 22.53005124 55.86387104 32.93451879 43.86199544 1.096437009 31.96506203 31.90027647 LPI 18:0 0.032665272 0.012782101 0.049974071 0.024616995 0.021250134 0.045067765 0.041130944 0.043368368 0.041100847 0.0086271 0.017610631 0.03424141 0.01592973 0.011985774 0.015498109 0.064149639 0.014029318 0.014294125 0.078435997 0.031721156 0.021578631 0.01111664 0.031312936 0.067449265 0.023892826 0.03987485 0.059529885 0.143906176 PI 34:3 0.024288898 0.027252595 0.0138158 0.03012113 0.022174284 0.043290829 0.020976976 0.01092159 0.014315019 0.004151024 0.009360932 0.029401021 0.022258996 0.01499665 0.019288663 0.021110531 0.009278818 0.016536754 0.016273667 0.02380286 0.019935711 0.005760872 0.013065675 0.026705783 0.013951594 0.016175096 0.021906215 0.019170999 PI 34:1 0.748583142 0.395118677 0.712051139 0.722065843 0.585762411 0.507889271 0.918973241 0.47062101 0.332061218 0.086799598 0.189082774 0.247566546 0.225710164 0.246687832 0.128801738 0.594289842 0.340029758 0.520678059 0.574018954 0.210623989 0.271028689 0.095324609 0.242535813 0.305652682 0.179301538 0.155941241 0.165753737 0.461922949 PI 34:2 0.078747621 0.086890692 0.611979129 0.089873133 0.16966167 1.196492758 0.111139019 0.123955909 0.151668831 0.030391839 0.097240955 0.117264242 0.065560391 0.044891177 0.212732386 0.093181807 0.073516802 0.162842464 0.202732589 0.102111018 0.081860567 0.04496811 0.058642675 0.149892911 0.061873251 0.129777008 0.130718859 0.543030479 PI 36:3 0.209664093 0.624373527 0.230400254 0.633674993 0.338698192 0.815969335 0.887707206 0.428433218 0.464190636 0.105057576 0.446594972 0.545867505 0.167982939 0.520481811 0.52938787 0.688123685 0.13029042 0.203741542 0.444471145 0.354121774 0.42016088 0.182607382 0.161870537 0.359621532 0.266184049 0.531456556 0.722328887 1.22360791 PI 36:4 1.706417317 0.567855164 0.642812855 1.855833471 2.643734603 0.256792917 1.147990748 0.59378209 2.158667447 1.73049182 5.035363685 4.80824976 1.018078502 2.118420477 0.247241171 1.181106131 1.252502382 4.035656833 1.496053999 1.543701316 1.289273945 1.152728345 1.26433778 1.851254848 2.232878574 6.845537087 0.195682356 0.554156657 PI 36:5 0.111743251 0.017838404 0.01011892 0.064091921 0.04548166 0.009920662 0.061310633 0.012103717 0.042126604 0.02374059 0.04346694 0.084602392 0.035891331 0.026746599 0.01226749 0.038310305 0.018475753 0.059575563 0.023303806 0.056211847 0.055950317 0.011737201 0.021569768 0.046758621 0.054817947 0.071250928 0.008022976 0.021695656 PI 36:1 0.086417088 0.04616327 2.132806554 0.058738589 0.15104994 2.425752539 0.151184149 0.565349249 0.673957223 0.029327877 0.094708471 0.083410911 0.057093765 0.05930852 0.160287506 0.087308751 0.133322137 0.221076754 1.188503384 0.083234587 0.037192339 0.048572495 0.069244819 0.104893982 0.033041239 0.060340166 0.222842878 1.441711823 PI 36:2 0.378451702 0.141339131 2.513720144 0.287738583 0.545784033 5.928487598 0.496472875 1.204095771 0.804124165 0.123689605 0.147258523 0.155529016 0.244014371 0.309187013 0.788059001 0.437629779 0.260106942 0.893951312 1.18354064 0.149504354 0.092482004 0.25528654 0.173346897 0.140335562 0.130885912 0.147815765 0.804142335 3.081898962 PI 38:2 0.157136589 0.889630928 0.914096087 1.364299496 0.219970637 2.107369161 0.990666915 1.51110292 0.628449339 0.384793917 0.507527586 0.503671819 0.431804076 3.635470005 0.682749849 1.641129766 0.20063831 0.112191212 1.642258653 0.469093465 0.602088675 1.42650554 1.081312356 0.825680834 1.037518981 0.365199679 1.519757243 2.043687104 PI 40:4 0.61600827 0.120721668 0.261773832 0.221037435 0.52471594 0.322667585 0.483989259 0.190254978 0.197786922 0.104128846 0.743294184 0.372984568 0.247633696 0.57614079 0.103293351 0.30993812 0.285000728 0.371873031 0.224373701 0.398347141 0.198488199 0.400308465 0.814508969 0.478472421 0.246919121 0.710219711 0.302625011 0.225443595 PI 38:3 10.8934168 13.31744449 7.137905148 17.44937667 7.266097287 11.76071785 11.68569795 11.42834777 8.760856477 3.977152428 10.06194591 7.89835965 5.68973986 14.79612704 5.614299354 16.11251597 4.769281383 3.610631162 13.02172267 7.529477049 6.876849081 5.99905619 6.425512242 13.42569118 8.792037165 10.66744944 12.23977791 13.83480102 PI 38:4 28.74685639 15.8927239 8.386054312 26.13458344 27.03839845 9.012355562 11.4011791 10.72908079 14.26022261 12.41089561 59.57612017 41.7488815 11.6924519 25.82519966 4.035273302 18.46011291 15.42574352 24.96685328 14.6108695 13.58672171 9.162751786 14.62451923 19.00123195 19.20028287 16.47168612 59.42671626 8.033554289 11.03558577 PI 38:5 18.37901529 2.970622803 3.537371225 12.17683251 9.10422122 1.867539567 7.105819719 4.033125127 6.122605733 4.707983517 9.690761819 9.703259372 7.282458535 8.946566407 1.063725207 9.53067704 4.089943251 11.80319463 5.067420442 5.670962656 4.247721884 6.282161146 7.377561212 6.063521406 8.375263517 14.46977353 1.828167731 3.979469033 PI 38:6 1.033928349 0.080043891 0.052874727 0.415296684 0.181996904 0.045670001 0.366967379 0.074574836 0.129660339 0.0759943 0.080858322 0.18062762 0.214269926 0.088427849 0.048263715 0.434480276 0.085205706 0.188469928 0.108478596 0.134666171 0.13261573 0.07224875 0.114920689 0.151293996 0.149035209 0.135335918 0.041504506 0.073620358 PI 40:7 0.417715489 0.091895577 0.083664157 0.215772372 0.220515559 0.045932413 0.245435482 0.08689379 0.141482466 0.060875103 0.095755297 0.183599076 0.199540794 0.193330098 0.022325176 0.274241015 0.071148839 0.330420067 0.082638188 0.163482901 0.113585649 0.132199826 0.202167742 0.187260787 0.127090971 0.180705588 0.060409074 0.080229781 PI 40:5 1.613972983 0.192448023 0.446167627 0.719422704 0.752885692 0.46031402 1.23859585 0.340985167 0.350093446 0.313244654 0.455939867 0.496660348 0.856647149 0.934886819 0.200538814 1.00659282 0.310136265 0.863391326 0.354517752 0.496683442 0.333014388 0.652372183 0.803391865 0.432424202 0.511948417 0.3528627 0.434417973 0.891278052 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z HMDB PubChem ChEBI KEGG METLIN LPC 16:0 554.3501 HMDB0010382 460602 72998 C04230 NA LPC 18:1 580.3649 HMDB0002815 16081932 NA C04230 184 LPE 16:0 452.2721 HMDB0011503 9547069 73004 NA NA LPE 18:0 480.3058 HMDB0011130 9547068 75036 C21484 NA LPE 18:1 478.2884 HMDB0011505 53480949 NA NA NA LPE 20:0 508.3155 HMDB0011511 52925131 131690 NA NA LPE 20:1 506.3187 HMDB0011512 52925139 NA NA NA LPE O-18:1 464.3137 NA 42607468 137157 NA NA LPE O-18:2 462.3021 NA NA NA NA NA LPE O-20:1 492.3152 NA 52925153 138550 NA NA LPI 18:0 599.3182 HMDB0240261 NA 83054 NA NA PC 30:1 762.5226 HMDB0007870 24778615 NA C00157 NA PC 32:0 792.5761 HMDB0000564 452110 72999 C00157 5548 PC 32:1 790.561 HMDB0007969 6443788 NA C00157 NA PC 34:0 820.6063 HMDB0007970 24778686 NA C00157 NA PC 34:1 818.5933 HMDB0007971 24778688 NA C00157 NA PC 34:2 816.5704 HMDB0007973 5287971 NA C00157 NA PC 36:4 840.5805 HMDB0007982 10747814 NA C00157 NA PC 38:5 866.5962 HMDB0007989 24778735 NA C00157 NA PC 38:6 864.5789 HMDB0007991 6441886 NA C00157 NA PC 36:1 846.6183 HMDB0008037 24778815 NA C00157 NA PC 38:1 874.65 HMDB0008044 24778842 NA C00157 NA PC 38:2 872.6234 HMDB0008045 24778847 NA C00157 NA PC 38:4 868.6029 HMDB0008048 16219824 NA C00157 NA PC 36:2 844.6118 HMDB0000593 6437081 NA C00157 5572 PC 36:3 842.5949 HMDB0008072 53478723 NA C00157 NA PC 40:7 890.5956 HMDB0008090 24778901 NA C00157 NA PC 42:4 924.6711 HMDB0008342 52923191 NA C00157 NA PC 38:3 870.6249 HMDB0008046 24778855 NA C00157 NA PC 40:4 896.6401 HMDB0008054 24778868 NA C00157 NA PE 32:1 688.4739 HMDB0008924 52924925 NA C00350 NA PE 32:0 690.5037 HMDB0008923 445468 73005 C00350 NA PE 34:0 718.5431 HMDB0008925 5326793 NA C00350 NA PE 34:1 716.5193 HMDB0008926 9546726 NA C00350 NA PE 36:3 740.5181 HMDB0009027 53479626 NA C00350 NA PE 38:2 770.5754 HMDB0008942 52924216 NA C00350 NA PE 38:6 762.5106 HMDB0008946 9546799 78261 C00350 NA PE 34:2 714.51 HMDB0008959 53479596 NA C00350 NA PE 36:4 738.511 HMDB0008968 53479597 NA C00350 NA PE 36:1 744.5762 HMDB0008992 53479609 NA C00350 NA PE 38:1 772.5528 HMDB0008999 9546841 NA C00350 NA PE 38:3 768.5522 HMDB0009001 42627598 NA C00350 NA PE 38:4 766.5437 HMDB0009003 5289133 NA C00350 NA PE 40:4 794.5692 HMDB0009009 52924901 NA C00350 NA PE 40:6 790.5365 HMDB0009012 9546798 NA C00350 NA PE 36:2 742.5399 HMDB0009025 53479624 NA C00350 NA PE 38:5 764.5862 HMDB0009036 53479635 NA C00350 NA PE 40:7 788.524 HMDB0009045 53479643 NA C00350 NA PE 40:5 792.5515 HMDB0009267 52924564 NA C00350 NA PI 34:3 831.5139 NA 52927525 NA NA NA PI 34:1 835.536 HMDB0009782 NA 88392 C00626 NA PI 34:2 833.5175 HMDB0009784 46891796 NA NA NA PI 36:3 859.5269 HMDB0009787 NA 88391 C00626 NA PI 36:4 857.5178 HMDB0009789 52928411 NA NA NA PI 36:5 855.4984 NA 52928323 NA NA NA PI 36:1 863.5648 NA 52928410 NA NA NA PI 36:2 861.551 HMDB0009809 52928409 NA C00626 NA PI 38:2 889.5793 HMDB0009812 52928387 88578 NA NA PI 40:4 913.5759 HMDB0009817 NA 88573 C00626 NA PI 38:3 887.5615 NA 52927755 NA NA NA PI 38:4 885.546 HMDB0009830 NA 88628 C00626 NA PI 38:5 883.5327 HMDB0009832 NA 88630 C00626 NA PI 38:6 881.5217 NA 52928301 NA NA NA PI 40:7 907.5271 NA 52927466 NA NA NA PI 40:5 911.5706 HMDB0009857 NA 88663 C00626 NA METABOLITES_END #END