#METABOLOMICS WORKBENCH sbhattacharya_20170403_140835_mwtab.txt DATATRACK_ID:877 STUDY_ID:ST000581 ANALYSIS_ID:AN000892 PROJECT_ID:PR000425 VERSION 1 CREATED_ON April 5, 2017, 6:11 pm #PROJECT PR:PROJECT_TITLE Phosphatidylinositol Analysis of Aqueous Humor and Trabecular Meshwork of DBA/2J PR:PROJECT_TITLE mice PR:PROJECT_SUMMARY Compared Phosphatidylinositol (PI) profiles within aqueous humor (AH) and PR:PROJECT_SUMMARY trabecular meshwork (TM) of normotensive and hypertensive DBA/2J mice using PR:PROJECT_SUMMARY direct infusion triple quadrupole mass spectrometry. PR:INSTITUTE University of Miami PR:LAST_NAME Bhattacharya PR:FIRST_NAME Sanjoy PR:ADDRESS McKnight Vision Research Building, Bascom Palmer Eye Institute, University of PR:ADDRESS Miami Miller School of Medicine, 1638 NW 10th Avenue, Room 706A, Miami, Florida PR:ADDRESS 33136 PR:EMAIL Sbhattacharya@med.miami.edu PR:PHONE 305-482-4103 #STUDY ST:STUDY_TITLE DBA2J Phosphatidylinositol Analysis ST:STUDY_SUMMARY AH and TM samples were obtained from young-normotensive DBA/2J (3 and 7.5 ST:STUDY_SUMMARY months) and old-hypertensive DBA/2J mice (8-8.5, 10 and 12 month). Lipids were ST:STUDY_SUMMARY extracted using modified Bligh and Dyer method and subjected to mass ST:STUDY_SUMMARY spectrometric identification using appropriate class-specific lipid standards ST:STUDY_SUMMARY and ratiometric quantification. Corresponding aqueous phase (of extraction) ST:STUDY_SUMMARY protein concentrations were measured using Bradford method. ST:INSTITUTE University of Miami ST:LAST_NAME Bhattacharya ST:FIRST_NAME Sanjoy ST:ADDRESS McKnight Vision Research Building, Bascom Palmer Eye Institute, University of ST:ADDRESS Miami Miller School of Medicine, 1638 NW 10th Avenue, Room 706A, Miami, Florida ST:ADDRESS 33136 ST:EMAIL SBhattacharya@med.miami.edu ST:PHONE 305-482-4103 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN DBA/2J #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - DBA2J 3M MTML5 Tissue Location:TM | Sex:Male | Phenotype:Normotensive Age (months)=3; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M MTML6 Tissue Location:TM | Sex:Male | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M MTM2L8 Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 10M MTML2 Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Age (months)=10; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 12M MTML6 Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Age (months)=12; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 3M MAHL5 Tissue Location:AH | Sex:Male | Phenotype:Normotensive Age (months)=3; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M MAHL6 Tissue Location:AH | Sex:Male | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M MAH2L5 Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 10M MAHL4 Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Age (months)=10; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 12M MAHL6 Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Age (months)=12; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 3M FTML3 Tissue Location:TM | Sex:Female | Phenotype:Normotensive Age (months)=3; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M FTM2L5 Tissue Location:TM | Sex:Female | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M FTM3L6 Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 10M FTML2 Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Age (months)=10; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 12M FTML6 Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Age (months)=12; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M FAH2L6 Tissue Location:AH | Sex:Female | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M FAH3L8 Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 3M FAH2L7 Tissue Location:AH | Sex:Female | Phenotype:Normotensive Age (months)=3; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 10M FAHL3 Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Age (months)=10; Lipid Class=PI SUBJECT_SAMPLE_FACTORS - DBA2J 12M FAHL6 Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Age (months)=12; Lipid Class=PI #COLLECTION CO:COLLECTION_SUMMARY DBA/2J mice were anesthetized by an intraperitoneal injection of a cocktail of CO:COLLECTION_SUMMARY Ketamine and Xylazine. A drop of tetracaine hydrochloride ophthalmic solution CO:COLLECTION_SUMMARY (0.5%, Bausch & Lomb, USA) was used to anesthetize the ocular surface prior to CO:COLLECTION_SUMMARY AH procurement. Normotensive and hypertensive AH was obtained from the anterior CO:COLLECTION_SUMMARY chamber of DBA/2J mice via paracentesis using a syringe (catalog no. 7635-01 CO:COLLECTION_SUMMARY Hamilton, Reno, Nevada) with a small 33 gauge removable needle (701RN, catalog CO:COLLECTION_SUMMARY no. 7803-05 Hamilton). TM samples were obtained through surgical removal after CO:COLLECTION_SUMMARY euthanization with carbon dioxide and adhering to animal procedures approved by CO:COLLECTION_SUMMARY the IACUC. #TREATMENT TR:TREATMENT_SUMMARY No treatment was performed on the mice. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A total of ~3 μl of AH and ∼0.5-1 mm3 of TM per mice was used for SP:SAMPLEPREP_SUMMARY phospholipid extraction using modified Bligh and Dyer extraction method[13,14]. SP:SAMPLEPREP_SUMMARY Phospholipids extracted in the lower organic phase were dried using a Speed-Vac SP:SAMPLEPREP_SUMMARY (Model 7810014; Labconco, Kansas City, MO), and then flushed with argon gas for SP:SAMPLEPREP_SUMMARY oxidation prevention. Proteins procured from the upper aqueous phase were SP:SAMPLEPREP_SUMMARY quantified using a suitable modification of Bradford’s method. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE None CH:INSTRUMENT_NAME TSQ Quantum Access Max CH:COLUMN_NAME None #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Quantiva Access Max MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmol/ ug of protein MS_METABOLITE_DATA_START Samples DBA2J 3M MTML5 DBA2J 7.5M MTML6 DBA2J 8-8.5M MTM2L8 DBA2J 10M MTML2 DBA2J 12M MTML6 DBA2J 3M MAHL5 DBA2J 7.5M MAHL6 DBA2J 8-8.5M MAH2L5 DBA2J 10M MAHL4 DBA2J 12M MAHL6 DBA2J 3M FTML3 DBA2J 7.5M FTM2L5 DBA2J 8-8.5M FTM3L6 DBA2J 10M FTML2 DBA2J 12M FTML6 DBA2J 3M FAH2L7 DBA2J 7.5M FAH2L6 DBA2J 8-8.5M FAH3L8 DBA2J 10M FAHL3 DBA2J 12M FAHL6 Factors Tissue Location:TM | Sex:Male | Phenotype:Normotensive Tissue Location:TM | Sex:Male | Phenotype:Normotensive Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Tissue Location:AH | Sex:Male | Phenotype:Normotensive Tissue Location:AH | Sex:Male | Phenotype:Normotensive Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Tissue Location:TM | Sex:Female | Phenotype:Normotensive Tissue Location:TM | Sex:Female | Phenotype:Normotensive Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Tissue Location:AH | Sex:Female | Phenotype:Normotensive Tissue Location:AH | Sex:Female | Phenotype:Normotensive Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Tissue Location:AH | Sex:Female | Phenotype:Hypertensive PI(13:0/0:0) 0.270995496 0.80975689 6.090283457 4.98178988 0.127892741 0.995811665 17.8885522 2.017049181 PI(14:1(9Z)/0:0) 0.253921374 0.360838026 0.84429103 8.603665038 PI(16:0/0:0) 1.241446616 1.87108696 2.293346018 1.260133038 0.900260795 48.84259074 15.24535717 78.55705456 36.43122767 5.288698853 5.405868272 5.573455692 0.016224813 16.78514607 27.25194572 9.911897222 9.548086538 0.33634391 PI(17:1(10Z)/0:0) 0.702923932 8.707520159 3.533695426 8.132331776 42.53978698 45.09525137 1.646284559 14.09452032 0.572250568 20.95321477 2.925260167 82.31466575 PI(18:3(6Z,9Z,12Z)/0:0) 3.040832107 0.132555886 16.04762406 7.155912189 58.66667151 51.215592 PI(18:0/0:0) 16.36489237 6.757974533 17.81445395 6.15787368 7.594429423 127.1575373 20.90596731 31.88916334 123.3640918 222.8841533 5.91725918 8.124900085 6.518588796 19.13696461 68.1362335 123.6355861 311.6859758 PI(19:1(9Z)/0:0) 8.549600621 4.868037515 4.061104092 5.137357394 91.03833193 13.20837287 199.1014249 14.71344239 8.138866542 4.703698152 6.915967561 8.544602587 20.51771769 88.55922856 89.02617474 PI(20:4(5Z,8Z,11Z,14Z)/0:0) 6.086022825 9.730425025 4.202562005 0.293396844 2.183873626 121.3581498 55.5845642 7.089190728 14.8181933 5.84561043 5.86250015 3.092420428 37.90031968 PI(20:0/0:0) 6.699325705 9.856489406 4.831838545 6.398933449 4.458279194 12.31779916 92.1736685 21.27905047 123.719631 3.543399757 1.694781258 3.179518922 2.187817898 76.86855308 26.35884126 104.183193 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 3.434933576 1.760881656 7.50663789 2.511956404 3.804987242 10.64592328 65.83665466 92.05246991 1.995666829 0.21524282 5.53193568 103.4221011 13.03622685 9.109748344 29.2889994 PI(22:4(7Z,10Z,13Z,16Z)/0:0) 0.025294458 5.409366317 1.202221887 122.724086 0.28785474 1.833295759 4.171928973 1.76250043 53.83254671 35.49471908 PI(22:1(11Z)/0:0) 4.971389162 6.937997742 6.051466411 4.414614342 63.44829027 57.41151717 100.9581047 125.6862165 3.410471702 2.667273296 6.220252237 2.725368756 0.596199668 19.98472959 8.438886435 242.5811315 PI(12:0/12:0) 1.661927738 2.021931278 4.237005941 35.21380497 31.93918142 53.70372149 67.30910113 26.56388999 5.062940601 0.281129998 9.623144198 21.58417051 17.83081307 135.8499027 PI(12:0/13:0) 0.720330576 1.618242627 2.47934288 2.548901942 26.26909042 3.630930878 78.26839777 75.31374529 3.715951242 3.568567223 5.374439516 7.150500224 0.462309923 44.56167867 18.34747022 3.786582486 68.45200844 PI(12:0/14:1(9Z)) 6.781261941 0.282284319 3.032347267 0.728639289 62.6140416 103.1183887 5.816228721 0.269798419 8.121458345 1.357239636 35.39332947 26.97148217 49.28517303 71.41748247 PI(12:0/15:0) 1.417138478 14.27308749 12.98837756 12.41602061 0.68624061 4.655325147 4.127561366 3.509202698 2.457833536 36.37018768 19.64149885 16.095405 28.2353107 PI(12:0/16:1(9Z)) 1.704859162 3.428833743 9.88277376 5.742783378 1.949389921 30.25671641 19.90471339 41.26871609 7.854241258 3.72952062 14.24921791 2.396258606 0.481155773 15.98579756 36.41080806 PI(12:0/17:2(9Z,12Z)) 4.797673769 1.501646351 24.33123206 27.25372659 0.908961316 2.510625017 1.108295856 56.42958433 14.88266465 PI(12:0/18:3(6Z,9Z,12Z)) 2.332302912 4.024413033 3.9243017 PI(18:0/12:0) 1.949453575 2.272752083 68.81818244 2.051718514 1.994519821 PI(12:0/20:4(5Z,8Z,11Z,14Z)) 1.247167178 4.711779559 6.330677103 40.82301205 PI(16:0/16:0) 8.278502835 12.47322906 0.461050314 9.874233077 28.16709711 49.20116161 0.94443811 1.25594134 1.03439771 26.90289019 14.93965854 6.049019948 PI(13:0/20:2(11Z,14Z)) 3.159956714 1.47556375 0.149687477 3.458983076 0.337627493 19.87383386 26.95157358 PI(12:0/21:0) 0.927169282 2.183281532 0.483224397 94.44192929 31.26241396 6.798717924 57.33289481 25.65093355 20.51188147 43.08424079 PI(12:0/22:4(7Z,10Z,13Z,16Z)) 0.203602735 1.871202734 1.888526518 4.377305577 2.177315512 40.44031473 12.98353647 26.2371805 74.89922434 PI(12:0/22:2(13Z,16Z)) 2.512744008 31.32707677 3.279386148 44.33137426 2.71570331 7.05135134 13.77782018 22.64763817 27.46380088 PI(16:0/18:1(9Z)) 0.093068553 1.080681968 1.753120822 1.866927738 6.830771151 4.540264183 96.59767175 59.39355361 2.146069845 2.945387599 0.934537098 59.52669594 9.371049127 26.85401839 8.914559399 33.09675252 PI(13:0/22:4(7Z,10Z,13Z,16Z)) 2.522920019 0.111941734 2.117523183 32.200224 10.84518831 13.48211825 PI(13:0/22:1(11Z)) 3.001943675 12.88655269 25.5328363 0.185088224 2.188507135 2.526122589 0.341165546 8.361587108 PI(13:0/22:0) 1.625913668 10.2416456 0.685882029 1.248351015 0.529830273 56.36821756 7.34155946 0.58885721 2.132812627 0.041881169 22.98193288 0.469466944 13.76106482 PI(14:0/22:4(7Z,10Z,13Z,16Z)) 3.970854298 2.695976674 68.14610141 37.98735519 27.94154415 4.529956567 6.551646831 3.953375162 53.81301541 82.12868025 PI(18:0/18:0) 4.457199263 5.492635558 14.50506671 1.928509927 84.57004998 12.80445911 93.34231267 6.80875211 5.115362729 5.358199327 111.8572734 187.7726322 PI(15:0/22:0) 8.036506575 10.95283763 27.50085619 8.182914328 6.652659869 PI(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1.26678894 17.78346429 4.5567698 11.02864192 1.152926569 2.73187318 3.478695188 47.87557839 PI(17:0/21:0) 1.103265649 3.779609149 0.468825867 PI(17:0/22:4(7Z,10Z,13Z,16Z)) 1.1884006 7.217389872 2.176060228 3.783519429 28.41441621 60.41657356 168.7149321 4.120354891 7.584337452 138.6090753 77.75656124 27.12815967 PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 7.664861517 2.394908112 4.065655314 41.01162345 5.436826621 31.31335931 52.51026736 9.443500423 2.90807037 35.67683644 19.23466396 32.15472656 PI(18:0/22:1(11Z)) 5.673342463 6.84147545 2.730148096 3.508439295 2.68920773 9.869156256 90.27162797 72.24915639 3.02722577 0.541541461 4.351902391 5.47619006 2.792902485 85.57196849 20.76963647 7.67049331 PI(19:0/22:4(7Z,10Z,13Z,16Z)) 5.946909401 2.534038928 2.131359635 1.276866208 4.707993581 58.3182611 1.536033702 1.974005804 60.83314386 3.455796289 4.11921432 18.59205393 36.83376806 PI(20:0/22:2(13Z,16Z)) 3.870641746 3.909090765 71.84961683 39.39147085 1.914716675 25.96470343 PI(21:0/22:0) 3.944549564 3.02824196 4.224175327 1.761548418 42.49663262 9.11291744 2.471519512 1.894287756 2.83834883 6.377716075 1.140389817 14.2710986 37.87909518 PI(22:0/22:4(7Z,10Z,13Z,16Z)) 3.763328561 0.642728364 20.43477706 3.576431687 5.61579712 26.75701418 6.109546376 16.95966098 PI(14:0/0:0) 0.83832603 12.52738078 4.10591859 27.72894321 1.69487366 5.935838501 1.109728994 9.207527256 1.982695778 70.74156162 PI(16:1(9Z)/0:0) 1.127045305 0.622452849 3.232247408 1.807040266 6.104065622 PI(18:4(6Z,9Z,12Z,15Z)/0:0) 5.569195992 56.43540192 7.934154444 1.085222743 PI(18:2(9Z,12Z)/0:0) 0.66618917 1.704798187 2.239870889 1.610260732 19.82251361 3.676540215 13.26949807 1.531552327 0.755055795 PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 8.611961884 0.034198357 1.98025709 1.015303162 64.70160672 21.70713909 PI(20:1(11Z)/0:0) 9.6280583 2.714529633 70.80374126 21.36896158 9.387883999 4.984180869 18.24176547 43.34361084 PI(21:0/0:0) 1.022894513 3.108760663 208.0022115 3.847694561 4.300839774 40.71401223 PI(14:0/12:0) 0.796269661 1.561585209 1.272885565 85.43937108 2.142544483 39.30984695 67.72395437 PI(15:0/13:0) 0.17363883 0.356680573 0.076600761 38.01295029 26.69277422 16.93027696 PI(12:0/17:0) 2.284950466 7.833680095 18.58565527 1.435184789 1.400628965 8.019569614 32.12321641 72.24842083 PI(12:0/18:2(9Z,12Z)) 4.07349146 8.970600843 1.330202456 0.563834808 26.05116059 8.912079286 138.3670969 80.85322802 1.47014486 1.295996779 0.619428752 1.524715205 1.900972725 38.86837752 21.02769928 22.04199636 23.84744703 PI(17:0/14:1(9Z)) 2.080513412 0.067044981 0.576215658 3.603555949 4.504773105 46.1385406 106.6239521 5.205416393 5.290768929 0.414797948 64.2383647 44.38490578 35.51289892 8.46413773 PI(12:0/20:3(8Z,11Z,14Z)) 1.001134557 2.15644576 4.307510833 36.74556624 PI(12:0/20:1(11Z)) 0.366427575 0.073633905 2.215293899 43.98904501 6.104501069 32.95772218 15.58792091 82.66736008 0.470034546 42.01646113 70.8036412 PI(13:0/20:4(5Z,8Z,11Z,14Z)) 0.089429755 20.46819377 3.257497773 5.741868527 1.655772066 1.075178047 39.11153004 11.96220584 64.77153136 PI(13:0/20:1(11Z)) 6.421334372 0.995309047 46.25290813 1.675460561 PI(13:0/22:2(13Z,16Z)) 1.100215805 2.783812806 3.323545032 23.44689038 PI(15:0/22:1(11Z)) 3.272494142 5.117200915 115.052605 62.03714588 5.429683687 0.988171086 2.518783824 126.4810958 63.64480964 25.25611472 PI(18:0/20:4(5Z,8Z,11Z,14Z)) 4.229192019 1.396933912 4.500199871 5.099952725 15.023716 112.6696152 34.65112554 8.890888143 4.470848272 9.267982826 3.508661919 3.639539214 42.25079388 48.52930559 46.88618002 51.81188777 PI(16:0/22:1(11Z)) 0.478509372 7.991782889 97.45663196 18.99721464 103.5853615 0.130183866 7.09469291 1.275312224 2.922613559 111.6318779 59.14065343 40.8327942 4.661202008 70.7639927 PI(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 4.100307821 1.542557387 2.874871753 8.69109402 PI(19:0/22:0) 1.101987197 14.38459967 4.92580401 3.116244451 60.36191064 1.451147987 0.625726015 1.309821372 20.62921946 20.86300864 37.38448575 21.20986942 PI(20:0/22:4(7Z,10Z,13Z,16Z)) 1.10136475 28.76773121 6.492570924 2.104134486 3.734084776 2.037505692 1.291789115 2.618872902 10.26968206 141.3630831 PI(20:0/22:1(11Z)) 6.860930144 7.164888878 4.712863299 19.4863279 3.369654737 1.073189073 0.533304669 42.68081505 75.90656609 PI(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 2.415048616 18.92734165 6.641543122 3.985413391 3.485961253 2.41171922 3.960306971 11.93576682 24.29819704 8.029202995 22.44323694 36.36462211 PI(21:0/22:4(7Z,10Z,13Z,16Z)) 4.896570629 4.95133349 3.976934662 48.30190359 4.968273128 79.64292114 0.031639642 9.092054355 PI(12:0/0:0) 0.152248633 105.9230197 2.234935867 4.857970088 0.145328473 11.11335028 PI(15:1(9Z)/0:0) 12.465632 0.475637178 1.765742145 1.079247827 2.252176784 0.527212232 17.08337802 0.802490866 PI(15:0/0:0) 9.704488288 0.713218329 12.34381572 0.524108492 56.16468349 12.80322121 PI(17:2(9Z,12Z)/0:0) 1.578324172 6.192561916 1.915501713 9.306810762 PI(14:1(9Z)/14:1(9Z)) 3.027897618 92.11872974 22.78243532 0.753942212 2.773265648 9.695006656 104.5785546 PI(12:0/17:1(9Z)) 3.851357484 1.884403199 2.229169417 72.78678681 0.690156131 3.873010467 1.954334119 PI(12:0/20:2(11Z,14Z)) 26.51075463 1.276905988 8.932391845 2.744132391 0.37009648 9.510517573 PI(17:0/20:4(5Z,8Z,11Z,14Z)) 32.09089206 2.553049155 31.00770046 115.5841492 88.06313455 5.569826766 7.402280367 2.412571948 14.02842106 49.127248 53.07560475 PI(17:0/22:2(13Z,16Z)) 0.705627988 62.09656406 2.82433974 4.040776952 2.952553296 54.07543466 11.9933076 PI(22:0/22:1(11Z)) 0.565119841 1.156613554 12.37029 1.532361718 0.699251855 15.74886058 6.03219443 40.51962192 118.5878162 PI(18:1(9Z)/0:0) 3.244312378 9.54220534 3.001059989 1.394382763 12.83084216 20.19243926 36.13337521 PI(13:0/18:4(6Z,9Z,12Z,15Z)) 0.501057945 117.0876985 12.90156087 3.065620715 21.34973008 PI(13:0/18:3(6Z,9Z,12Z)) 1.609966191 1.172881082 6.939545125 5.110389726 PI(19:0/21:0) 0.951501273 23.38570284 6.411252522 3.284834158 2.892013453 6.47231136 PI(19:0/22:2(13Z,16Z)) 1.225825124 1.93521567 1.991106242 PI(22:0/22:0) 2.043944261 16.8622311 22.23735557 PI(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1.840169476 13.68086436 PI(18:1(9Z)/22:2(13Z,16Z)) 2.168412486 3.075128983 17.52939023 3.283959749 3.198313461 1.470723021 24.68532773 9.209689385 19.4929802 PI(22:0/22:2(13Z,16Z)) 0.976054984 23.49008044 5.836858169 63.29195539 107.7731966 1.583784609 PI(22:0/0:0) 26.62937275 8.40724576 PI(12:0/18:4(6Z,9Z,12Z,15Z)) 45.4863329 34.94674177 34.53638021 0.471226048 0.78400373 1.583499589 2.667469184 14.23497438 PI(13:0/20:3(8Z,11Z,14Z)) 15.29232061 10.80644766 58.35328861 0.27241184 54.48670842 PI(21:0/22:2(13Z,16Z)) 60.39756494 2.586554604 5.33737735 2.509873491 3.211775374 9.25718735 PI(12:0/15:1(9Z)) 5.555664495 5.758868121 45.56609497 0.868821516 38.33136623 PI(13:0/18:2(9Z,12Z)) 2.710151333 103.8929128 3.52615515 44.92136804 PI(19:0/22:1(11Z)) 32.62557348 3.354618475 28.57801367 PI(13:0/17:1(9Z)) 118.3081744 0.969420903 49.94206561 PI(17:0/0:0) 22.82025881 0.672414361 1.299718144 64.07180766 PI(18:0/22:2(13Z,16Z)) 48.3273369 2.67461172 1.833129819 9.040924398 PI(21:0/22:1(11Z)) 4.231828598 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID PI(12:0/0:0) 516.2336 PI(12:0/12:0) 698.4006 PI(12:0/13:0) 712.4163 PI(12:0/14:1(9Z)) 724.4163 PI(12:0/15:0) 740.4476 PI(12:0/15:1(9Z)) 738.4319 PI(12:0/16:1(9Z)) 752.4476 PI(12:0/17:0) 768.4789 PI(12:0/17:1(9Z)) 766.4632 PI(12:0/17:2(9Z,12Z)) 764.4476 PI(12:0/18:2(9Z,12Z)) 778.4632 PI(12:0/18:3(6Z,9Z,12Z)) 776.4476 PI(12:0/18:4(6Z,9Z,12Z,15Z)) 774.4319 PI(12:0/20:1(11Z)) 808.5102 PI(12:0/20:2(11Z,14Z)) 806.4945 PI(12:0/20:3(8Z,11Z,14Z)) 804.4789 PI(12:0/20:4(5Z,8Z,11Z,14Z)) 802.4632 PI(12:0/21:0) 824.5415 PI(12:0/22:2(13Z,16Z)) 834.5258 PI(12:0/22:4(7Z,10Z,13Z,16Z)) 830.4945 PI(13:0/0:0) 530.2492 PI(13:0/17:1(9Z)) 780.4789 PI(13:0/18:2(9Z,12Z)) 792.4789 PI(13:0/18:3(6Z,9Z,12Z)) 790.4632 PI(13:0/18:4(6Z,9Z,12Z,15Z)) 788.4476 PI(13:0/20:1(11Z)) 822.5258 PI(13:0/20:2(11Z,14Z)) 820.5102 PI(13:0/20:3(8Z,11Z,14Z)) 818.4945 PI(13:0/20:4(5Z,8Z,11Z,14Z)) 816.4789 PI(13:0/22:0) 852.5728 PI(13:0/22:1(11Z)) 850.5571 PI(13:0/22:2(13Z,16Z)) 848.5415 PI(13:0/22:4(7Z,10Z,13Z,16Z)) 844.5102 PI(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 840.4789 PI(14:0/0:0) 544.2649 PI(14:0/12:0) 726.4319 PI(14:0/22:4(7Z,10Z,13Z,16Z)) 858.5258 PI(14:1(9Z)/0:0) 542.2492 PI(14:1(9Z)/14:1(9Z)) 750.4319 PI(15:0/0:0) 558.2805 PI(15:0/13:0) 754.4632 PI(15:0/22:0) 880.6041 PI(15:0/22:1(11Z)) 878.5884 PI(15:1(9Z)/0:0) 556.2649 PI(16:0/0:0) 572.2962 PI(16:0/16:0) 810.5258 PI(16:0/18:1(9Z)) 836.5415 PI(16:0/22:1(11Z)) 892.6041 PI(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 882.5258 PI(16:1(9Z)/0:0) 570.2805 PI(17:0/0:0) 586.3118 PI(17:0/14:1(9Z)) 794.4945 PI(17:0/20:4(5Z,8Z,11Z,14Z)) 872.5415 PI(17:0/21:0) 894.6197 PI(17:0/22:2(13Z,16Z)) 904.6041 PI(17:0/22:4(7Z,10Z,13Z,16Z)) 900.5728 PI(17:1(10Z)/0:0) 584.2962 PI(17:2(9Z,12Z)/0:0) 582.2805 PI(18:0/0:0) 600.3275 PI(18:0/12:0) 782.4945 PI(18:0/18:0) 866.5884 PI(18:0/20:4(5Z,8Z,11Z,14Z)) 886.5571 PI(18:0/22:1(11Z)) 920.6354 PI(18:0/22:2(13Z,16Z)) 918.6197 PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 910.5571 PI(18:1(9Z)/0:0) 598.3118 PI(18:1(9Z)/22:2(13Z,16Z)) 916.6041 PI(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 908.5415 PI(18:2(9Z,12Z)/0:0) 596.2962 PI(18:3(6Z,9Z,12Z)/0:0) 594.2805 PI(18:4(6Z,9Z,12Z,15Z)/0:0) 592.2649 PI(19:0/21:0) 922.651 PI(19:0/22:0) 936.6667 PI(19:0/22:1(11Z)) 934.651 PI(19:0/22:2(13Z,16Z)) 932.6354 PI(19:0/22:4(7Z,10Z,13Z,16Z)) 928.6041 PI(19:1(9Z)/0:0) 612.3275 PI(20:0/0:0) 628.3588 PI(20:0/22:1(11Z)) 948.6667 PI(20:0/22:2(13Z,16Z)) 946.651 PI(20:0/22:4(7Z,10Z,13Z,16Z)) 942.6197 PI(20:1(11Z)/0:0) 626.3431 PI(20:4(5Z,8Z,11Z,14Z)/0:0) 620.2962 PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 618.2805 PI(21:0/0:0) 642.3744 PI(21:0/22:0) 964.698 PI(21:0/22:1(11Z)) 962.6823 PI(21:0/22:2(13Z,16Z)) 960.6667 PI(21:0/22:4(7Z,10Z,13Z,16Z)) 956.6354 PI(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 952.6041 PI(22:0/0:0) 656.3901 PI(22:0/22:0) 978.7136 PI(22:0/22:1(11Z)) 976.698 PI(22:0/22:2(13Z,16Z)) 974.6823 PI(22:0/22:4(7Z,10Z,13Z,16Z)) 970.651 PI(22:1(11Z)/0:0) 654.3744 PI(22:4(7Z,10Z,13Z,16Z)/0:0) 648.3275 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 644.2962 METABOLITES_END #END