#METABOLOMICS WORKBENCH sbhattacharya_20170221_073613 DATATRACK_ID:853 STUDY_ID:ST000582 ANALYSIS_ID:AN000893 PROJECT_ID:PR000425 VERSION 1 CREATED_ON April 6, 2017, 12:44 pm #PROJECT PR:PROJECT_TITLE Phosphotidylcholine Analysis of Aqueous Humor and Trabecular Meshwork of DBA/2J PR:PROJECT_TITLE mice PR:PROJECT_SUMMARY Compared phosphatidylcholine(PC) 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 Phospholipid 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 FTML4 Tissue Location:TM | Sex:Female | Phenotype:Normotensive Age (months)=3; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M FTML3 Tissue Location:TM | Sex:Female | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M FTML2 Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 10M FTML3 Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Age (months)=10; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 12M FTML1 Tissue Location:TM | Sex:Female | Phenotype:Hypertensive Age (months)=12; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M MTM2L1 Tissue Location:TM | Sex:Male | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M MTM3L3 Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 10M MTML3 Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Age (months)=10; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 12M MTML1 Tissue Location:TM | Sex:Male | Phenotype:Hypertensive Age (months)=12; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 3M MTML1 Tissue Location:TM | Sex:Male | Phenotype:Normotensive Age (months)=3; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 3M FAHL1 Tissue Location:AH | Sex:Female | Phenotype:Normotensive Age (months)=3; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M FAHL4 Tissue Location:AH | Sex:Female | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M FAH4L3 Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 10M FAHL4 Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Age (months)=10; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 12M FAHL1 Tissue Location:AH | Sex:Female | Phenotype:Hypertensive Age (months)=12; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 3M MAHL1 Tissue Location:AH | Sex:Male | Phenotype:Normotensive Age (months)=3; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 7.5M MAH2L1 Tissue Location:AH | Sex:Male | Phenotype:Normotensive Age (months)=7.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 8-8.5M MAH4L3 Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Age (months)=8-8.5; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 10 MAHL3 Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Age (months)=10; Lipid Class=PC SUBJECT_SAMPLE_FACTORS - DBA2J 12M MAHL1 Tissue Location:AH | Sex:Male | Phenotype:Hypertensive Age (months)=12; Lipid Class=PC #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 Reversed phase 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 POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmol/ ug of protein MS_METABOLITE_DATA_START Samples DBA2J 3M FTML4 DBA2J 7.5M FTML3 DBA2J 8-8.5M FTML2 DBA2J 10M FTML3 DBA2J 12M FTML1 DBA2J 3M MTML1 DBA2J 7.5M MTM2L1 DBA2J 8-8.5M MTM3L3 DBA2J 10M MTML3 DBA2J 12M MTML1 DBA2J 3M FAHL1 DBA2J 7.5M FAHL4 DBA2J 8-8.5M FAH4L3 DBA2J 10M FAHL4 DBA2J 12M FAHL1 DBA2J 3M MAHL1 DBA2J 7.5M MAH2L1 DBA2J 8-8.5M MAH4L3 DBA2J 10 MAHL3 DBA2J 12M MAHL1 Factors 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: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: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 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 PC(5:0/5:0) 2.489283049 0.927296634 24.70796339 0.157456701 2.362719613 9.213861799 15.20174679 9.21191282 4.009993342 28.31228382 0.999122572 DV-IDENTITY-0 97.59364053 PC(O-10:1(9E)/2:0) 0.052853926 0.673453034 2.16581796 25.42612619 2.850808653 6.545819164 16.35796893 1.372886852 7.125129383 7.264497671 1.119835081 0.376501838 4.367635982 1.560635164 8.217121286 FO 85.47709111 PC(O-12:0/O-1:0) 11.48117337 30.71970436 119.2802335 1.004338419 All Species 162.4854497 PC(6:2(2E,4E)/6:2(2E,4E)) 23.52132253 6.617196218 3.997715877 5.210638482 15.7069712 4.605472148 0.525226724 0.207904118 DBA2J 3M FTML4 PC 60.3924473 PC(6:0/6:0) 7.464253461 6.406417707 1.022479058 39.87508635 1.562151773 4.104960976 8.858531927 8.262886523 42.35029435 15.1201015 23.98093418 0.045858428 2.341856393 DBA2J 6M FTML3 PC 161.3958126 PC(14:1(9Z)/0:0) 5.851369392 1.436691052 7.300430542 14.58790155 20.77123203 10.00872519 13.41633489 27.38574301 0.00639671 4.522441257 DBA2J 8M FTML2 PC 105.2872656 PC(15:1(9Z)/0:0) 0.397651719 39.60314394 2.324441161 8.653461135 25.427 DBA2J 10M FTML3 PC 76.40569795 PC(O-14:0/2:0) 3.447613982 3.17241622 3.08527344 13.36958331 12.49224766 25.97625295 39.31975521 11.29233291 9.842146328 11.27560686 5.765961259 40.16567254 7.848224397 DBA2J 12M FTML1 PC 187.0530871 PC(17:1(10Z)/0:0) 15.34717037 21.6360365 30.02478635 18.06042113 34.82791931 20.25884184 1.072785175 79.47249604 DBA2J 3M MTML1 PC 220.7004567 PC(14:0/2:0) 27.24036854 3.758376904 12.27501939 36.3636006 11.18669136 33.71395 22.08350852 7.905420525 20.2269179 3.184181336 18.6675053 3.172782319 DBA2J 6M MTM2L1 PC 199.7783227 PC(O-16:0/2:0) 7.192854324 5.396905856 16.04262181 34.68490315 23.22975511 5.767190996 2.279768764 7.132210361 9.280014567 8.902980361 5.823611995 0.726894989 21.64165664 2.472593588 220.3908652 9.136127288 2.975697754 DBA2J 8M MTM3L3 PC 383.0766528 PC(O-18:2(9Z,12Z)/2:0) 12.83618786 1.113896299 4.771121522 DBA2J 10M MTML3 PC 18.72120569 PC(6:2(3E,5E)/14:2(11E,13E)) 12.15025219 3.679016695 2.103633479 16.45920987 DBA2J 12M MTML1 PC 34.39211222 PC(18:1(9E)/2:0) 20.68639131 5.859929367 2.626644125 27.57177148 4.021911211 2.32029545 22.26030542 DBA2J 3M FAHL1 PC 85.34724836 PC(22:4(7Z,10Z,13Z,16Z)/0:0) 18.52024812 24.16978559 30.67251623 24.97404521 1.007967679 0.851953126 DBA2J 6M FAHL4 PC 100.196516 PC(16:0/5:0) 35.44819508 3.352591089 34.97667566 12.02044637 17.63978057 28.33204763 8.961718902 10.15278748 25.32472773 3.999549574 0.586173235 16.51557852 2.021373148 DBA2J 8M FAH4L3 PC 199.331645 PC(11:0/11:0) 14.17776913 5.507897692 17.78148165 27.78775039 21.84809696 40.69403188 58.69926419 5.662627766 86.05686284 3.01186362 DBA2J 10M FAHL4 PC 281.2276461 PC(12:0/12:0) 43.27897069 4.986731244 3.67314425 9.687550605 32.35620612 11.65833858 36.94447846 6.016490446 10.08752663 60.75262255 7.019541904 0.907739468 1.822929889 2.860950125 0.471706544 DBA2J 12M FAHL1 PC 232.5249275 PC(12:0/13:0) 7.498151984 3.848908667 8.276350643 14.0904949 17.17564749 26.55248201 2.192158954 19.1976352 31.67247046 13.57564831 76.57599991 1.775332969 DBA2J 3M MAHL1 PC 222.4312815 PC(13:0/13:0) 36 2.272899462 7.5 59.66587112 17.1319797 24.67511104 58.58917272 18.64125932 19.88862371 18.90835749 30 1.46084924 39.77724741 1.40752557 0.886367665 15.74968501 3.599021066 39.68253968 30 0.728013978 DBA2J 6M MAH2L1 PC 426.5645242 PC(17:0/10:0) 15.8575329 35.42030701 10.19365036 15.84441501 16.80140728 16.73448019 78.26507346 24.01274327 4.661928493 0.199192396 5.843437602 0.354871313 DBA2J 8M MAH4L3 PC 224.1890393 PC(16:0/9:0(COOH)) 14.8478319 1.11585912 18.52979492 4.736692588 6.400821623 DBA2J 10 MAHL3 PC 45.63100015 PC(10:0/18:0) 21.27637306 6.750642042 32.60156874 25.4538844 12.2712332 3.894153526 23.57519478 0.609865694 10.7692383 1.868527594 80.98648145 21.35640084 2.165591813 DBA2J 12M MAHL1 PC 243.5791554 PC(18:0/11:1(10E)) 0.310730491 44.53629807 3.067154723 47.91418328 PC(10:0/20:0) 65.26603802 97.76777252 4.281625157 8.0215071 16.62509353 38.48759428 59.80819263 44.33597226 33.98103364 116.1534986 0.1387508 2.611460405 487.478539 PC(13:0/18:4(6Z,9Z,12Z,15Z)) 26.67212312 0.450662828 11.2994264 0.879251522 39.30146387 PC(16:0/15:1(14)) 4.800427854 39.60199647 12.46123777 13.58312908 40.42851259 4.864625779 10.14896694 0.563132684 2.493658185 154.403906 4.700690066 288.0502834 PC(14:0/18:3(9Z,12Z,15Z)) 40.0573283 7.400933955 1.676523266 49.13478552 PC(10:0/22:0) 61.63240191 5.431867358 19.23436192 14.08115376 17.15038881 14.65639738 22.88040065 10.31844007 76.7676195 20.26680636 4.215277029 8.163371987 4.206949724 279.0054365 PC(13:0/20:3(8Z,11Z,14Z)) 13.56497829 53.65781698 67.22279528 PC(15:0/18:1(11Z)) 26.16101418 49.60982491 23.93028105 23.16154877 1.088154464 123.9508234 PC(14:0/20:4(5Z,8Z,11Z,14Z)) 11.59551539 31.15309085 19.83576008 30.02823803 7.614842562 9.70686066 109.9343076 PC(16:0/18:1(9Z)) 750.6378471 529.9302867 58.45395074 34.681559 40.8838436 256.0243956 14.67137429 18.47786215 6.982261074 7.404946242 2.709663631 0.115395142 45.83975238 3.04124407 2.769973187 19.08397968 1791.708335 PC(18:2(9Z,12E)/17:2(9Z,11E)) 33.30223999 55.19364916 90.87516161 52.45496954 46.24185104 8.240993731 144.3250089 430.633874 PC(17:0/18:1(9Z)) 46.15038872 5.134584892 17.06945978 11.57788145 42.07554561 38.32522665 0.161377516 160.4944646 PC(10:0/25:0) 32.10613405 5.211024147 30.53079961 71.11908802 98.61027765 77.08641833 58.36065087 7.851312202 20.51315394 29.21418393 8.420866754 14.61575174 0.836262881 17.41498485 471.890909 PC(18:0/18:0) 87.38525822 240.3241674 118.1008607 19.44155608 33.0121886 14.87465537 1.492134635 514.6308211 PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 51.22504568 24.52184444 65.89035122 5.18912822 146.8263696 PC(12:0/26:0) 1.16208545 142.0609631 42.35948943 7.780848582 49.32027975 42.9663509 33.47090625 87.61085088 0.322144611 2.707739605 409.7616586 PC(17:0/22:4(7Z,10Z,13Z,16Z)) 25.44521798 31.29932188 55.06333382 11.8461038 123.6539775 PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 17.57187889 48.42618348 4.469560636 27.50580937 0.531024292 54.78887473 2.47526036 155.7685918 PC(18:0/22:3(10Z,13Z,16Z)) 38.16904012 1.522287472 54.53006613 16.62553422 52.0728088 16.60789007 0.840513675 21.62305434 1.837238613 165.1761039 28.00770013 397.0122374 PC(14:0/26:0) 14.44352526 47.15929308 29.18866311 20.13145805 21.56045758 70.21011909 26.17303872 50.60099527 34.01839087 12.88882457 0.580838623 326.9556042 PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 8.25176942 22.58214587 57.21320504 18.07967783 7.82806569 37.75188267 0.594987877 3.460053711 169.5564091 5.967528456 331.2857257 PC(20:0/22:5(7Z,10Z,13Z,16Z,19Z)) 8.529107241 1.460431776 3.943879808 31.24499447 2.674712411 51.3045909 10.06979603 8.14000524 0.239585856 12.54912621 90.66398383 3.436215031 1.087529649 225.3439585 PC(16:0/26:2(5Z,9Z)) 26.63172362 1.006674033 2.637421851 1.71857364 22.83300365 52.28005701 0.696038223 7.380407938 4.660650812 3.859880413 0.914712407 124.6191436 PC(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 16.99837731 7.709435168 53.54722265 20.37725584 44.69849379 60.84505027 12.36173094 2.536886822 0.568619527 2.2610427 221.904115 PC(21:0/22:1(11Z)) 10.77150752 17.05093605 30.72750294 26.30582109 0.557873685 1.284439542 1.334523262 88.0326041 PC(22:0/22:4(7Z,10Z,13Z,16Z)) 13.64927999 35.47951284 15.39815373 12.78994242 6.284921547 2.43010787 86.0319184 PC(O-8:0/2:0) 2.900537149 7.936400373 71.13303281 12.32571839 4.884614283 27.52972841 19.48653753 3.367896194 0.21169448 6.046489573 35.07969881 0.097249392 190.9995974 PC(O-11:1(10E)/2:0) 2.015342785 8.243712779 8.671748561 43.28238314 4.987631096 2.569618718 69.77043707 PC(10:0/4:0) 5.293098277 16.39580387 33.04597413 33.55028195 37.36111115 2.086311028 1.027242333 7.585728342 1.168821846 225.7662081 15.33989522 378.6204763 PC(8:2(2E,4E)/8:2(2E,4E)) 2.223560234 3.818002898 21.92610153 22.9458125 1.966874656 52.88035182 PC(18:4(9E,11E,13E,15E)/0:0) 3.664854857 20.75000136 26.85002984 51.26488605 PC(19:3(10Z,13Z,16Z)/0:0) 4.034864608 13.78983238 2.268415381 45.94998726 1.198998789 54.43398732 8.075870563 0.812371532 0.556618875 19.99038834 46.12427296 197.235608 PC(20:4(5Z,8Z,11Z,14Z)/0:0) 6.889592699 28.39053208 9.178433154 15.5832025 9.227117101 22.02158594 8.691219102 98.34351675 198.3251993 PC(10:0/10:0) 4.202924179 45.29581058 28.37965775 54.02566635 2.832846284 30.14276643 16.20490664 1.619355929 24.45050682 5.808387564 5.914495274 1.402016659 220.2793405 PC(18:1(9Z)/4:0) 1.383655135 3.791038035 15.86362013 12.62016987 0.121153823 33.77963699 PC(24:0/0:0) 5.699244425 31.98087686 7.353160948 43.22631392 18.63466683 37.94391788 0.025023875 13.99036689 0.501760568 8.333009947 2.862979196 170.5513213 PC(10:0/18:1(9Z)) 9.940196572 44.85247943 12.84476615 2.508718046 0.260063208 70.4062234 PC(10:0/19:0) 8.369560314 22.14182729 20.09599151 23.64433954 14.47388845 27.23608803 46.56265078 19.04811624 48.81622853 3.600389954 40.06036415 0.518519813 11.86859781 0.344789738 11.87462819 298.6559803 PC(12:0/18:3(6Z,9Z,12Z)) 0.696863765 15.90465422 16.60151799 PC(10:0/21:0) 28.57405384 12.38616971 21.71900946 102.1755669 15.2075394 3.843526659 10.57990351 22.04740604 1.384737446 217.917913 PC(15:0/18:2(9Z,12Z)) 21.67796381 0.143781716 21.82174553 PC(10:0/23:0) 0.58951225 13.32648408 25.65079084 12.38178164 78.60640002 60.24925211 21.28461484 29.21558545 0.169548093 3.72613632 17.86370454 263.0638102 PC(16:0/20:4(5Z,8Z,11Z,14Z)) 4.820294756 18.37223099 81.23570308 27.19380069 43.87049697 82.40514486 75.35322337 8.512358223 2.230198711 43.64412805 7.701820645 1.133457885 21.04592492 417.5187832 PC(17:0/20:4(5Z,8Z,11Z,14Z)) 11.12710442 30.23593103 28.59829461 20.8880776 84.47396599 57.15297132 4.294839889 13.33195649 37.24229508 2.283365865 15.90277466 4.164569257 309.6961462 PC(16:0/22:4(7Z,10Z,13Z,16Z)) 136.1583718 12.99058288 29.90770946 15.26150976 38.97061018 7.025692385 88.6816047 28.66419797 9.480325772 35.18121524 3.938068002 406.2598882 PC(16:0/23:5(8E,11E,14E,17E,20E)) 83.75540336 16.01793858 2.137756181 28.97414263 44.52594713 7.344414605 125.7142733 17.97262053 326.4424963 PC(18:0/22:4(7Z,10Z,13Z,16Z)) 57.62134384 4.94615584 3.774899861 66.34239954 PC(21:0/22:2(13Z,16Z)) 1.186140756 10.83046649 0.49180014 1.62769688 27.13990313 41.27600739 PC(25:0/18:0) 10.74470403 19.54164019 40.44188393 8.866001026 17.48718088 78.74226156 17.71299487 15.13286401 0.678602818 6.671194493 216.0193278 PC(O-2:0/O-1:0) 1.717982198 1.717982198 PC(O-2:0/2:0) 4.898627698 1.077780576 5.976408274 PC(2:0/2:0) 4.260956787 5.396117454 9.65707424 PC(6:0/0:0) 8.829460576 0.52927644 9.358737016 PC(3:0/3:0) 2.052011527 2.052011527 PC(8:0/0:0) 22.76546194 0.666540659 23.4320026 PC(O-10:1(9E)/0:0) 26.11689906 26.11689906 PC(4:0/4:0) 25.20192174 0.706968161 25.9088899 PC(O-12:0/2:0) 13.86195246 29.2771319 9.407167235 16.62421383 18.17012697 0.621919391 87.96251179 PC(16:1(9E)/0:0) 7.48516585 16.82786923 10.95460709 0.100042305 35.36768447 PC(O-16:1(11Z)/2:0) 5.976284601 25.05780935 71.68564282 0.456210984 2.859260991 106.0352088 PC(16:0/2:0) 1.096827666 21.99132878 12.01051978 12.53642595 10.90641383 27.67388475 18.25664773 5.974621251 9.968880964 86.06458409 23.03814783 229.5182826 PC(16:0/3:0) 37.92733081 58.27599579 21.03903612 31.63097535 33.11467651 10.53186905 31.92403085 31.87498979 10.10430748 23.52892174 51.89385852 5.854208083 3.712392363 369.5583037 6.649506647 4.14126801 731.7616708 PC(16:0/5:0(COOH)) 21.09134173 14.94165702 21.01171856 7.01991148 14.98721165 43.9480203 12.23755812 135.2374189 PC(12:0/14:1(9Z)) 4.196934555 37.25549291 19.60157191 9.847401907 70.90140128 PC(12:0/18:1(9Z)) 9.218759085 49.08257339 22.94956263 5.488142319 178.9221114 265.6611488 PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z)) 12.1612011 41.92227617 57.39023135 23.84149181 27.90079908 20.83413641 184.0501359 PC(20:0/24:1(15Z)) 12.12709498 24.96917553 27.45661183 0.957354541 1.263050163 66.77328705 PC(18:0/26:0) 29.69367978 40.55383009 14.65687399 84.90438386 PC(20:0/26:0) 8.504614064 18.98219298 27.48680704 PC(24:1(15Z)/24:1(15Z)) 17.77441206 0.709654847 18.48406691 PC(22:0/26:0) 25.33460487 25.33460487 PC(34:0/16:0) 14.95317182 60.75727453 75.71044636 PC(16:0/3:1(2E)) 6.2400657 6.210897231 1.457725575 13.90868851 PC(12:0/17:2(9Z,12Z)) 12.78711324 50.04227891 32.18129763 0.114338251 95.12502803 PC(12:0/18:4(6Z,9Z,12Z,15Z)) 30.87328248 58.3613204 3.846273489 93.08087636 PC(13:0/18:3(6Z,9Z,12Z)) 0.163074551 36.53338424 24.15265779 60.84911658 PC(14:0/18:4(6Z,9Z,12Z,15Z)) 7.800736762 38.59326254 32.86769312 79.26169242 PC(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 25.52185151 31.80730043 20.9489249 0.946203139 79.22427997 PC(16:0/20:3(5Z,8Z,11Z)) 53.77186455 98.38502032 6.899500594 3.799026319 38.88355584 201.7389676 PC(15:0/22:1(11Z)) 50.19332361 127.2446683 3.837829079 4.114904111 68.6095358 3.115608241 257.1158691 PC(16:0/24:1(15Z)) 26.34362467 57.22163606 36.5427787 4.216963562 124.325003 PC(18:2(2E,4E)/0:0) 12.92466835 12.92466835 PC(16:1(9Z)/2:0) 7.628782066 21.98461316 7.752170944 5.698083999 18.82131453 0.989537678 62.87450237 PC(10:0/16:0) 9.031466785 9.246265274 18.27773206 PC(10:0/18:2(9Z,12Z)) 11.40810645 45.07405996 28.29543119 84.7775976 PC(12:0/18:2(9Z,12Z)) 15.9879802 40.75338243 0.287915698 0.511518995 1.155835431 58.69663275 PC(14:0/18:1(11Z)) 27.85109668 1.950636057 5.69350098 0.046040434 35.18265692 70.72393107 PC(22:1(13E)/22:1(13E)) 19.07923423 30.08234552 18.84276076 27.99898129 2.810145099 124.3480354 223.1615023 PC(23:1(9Z)/23:1(9Z)) 14.82436831 14.82436831 PC(22:0/24:1(15Z)) 12.82221394 12.82221394 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 39.62540766 33.71589305 20.81261473 18.96175488 13.89394596 101.2249733 228.2345896 PC(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) 35.7920523 35.7920523 PC(13:0/20:4(5Z,8Z,11Z,14Z)) 14.95568543 3.558668529 142.4892176 3.199707894 164.2032794 PC(15:1(9Z)/22:4(7Z,10Z,13Z,16Z)) 69.69709889 69.69709889 PC(15:0/22:2(13Z,16Z)) 66.69510099 1.79010686 30.72273755 99.2079454 PC(16:0/22:6(4E,7E,10E,13E,16E,19E)) 83.76444676 1.915262598 23.70251458 0.070832391 155.0970227 264.550079 PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 52.09367353 11.42543034 14.03615599 43.31450078 6.245623584 127.1153842 PC(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 59.74897747 22.8472538 0.481170935 281.1035054 22.89792838 387.0788359 PC(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 27.28882015 11.78436317 43.33967434 4.265621018 3.170713465 1.167043895 15.64509856 106.6613346 PC(20:0/22:4(7Z,10Z,13Z,16Z)) 46.69825476 8.372177842 55.0704326 PC(21:0/22:4(7Z,10Z,13Z,16Z)) 40.09076026 13.71762203 32.0766289 85.88501118 PC(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 35.81191523 1.023331399 1.524114977 38.3593616 PC(17:2(9Z,12Z)/0:0) 29.97108062 29.97108062 PC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 29.59946255 0.008551628 29.60801418 PC(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 180.4581522 15.22420024 26.72814994 222.4105024 PC(13:0/22:2(13Z,16Z)) 73.11336033 18.43403434 112.7877641 2.388072276 206.7232311 PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 27.78672749 129.8496186 157.6363461 PC(14:0/24:1(15Z)) 95.80381563 78.00901603 21.93993914 175.4686107 12.4260667 383.6474482 PC(19:0/22:1(11Z)) 11.720921 9.261051947 10.2519752 31.23394814 PC(18:3(9Z,12Z,15Z)/0:0) 22.85640161 12.53773145 25.67256823 22.65934774 83.72604904 PC(16:0/5:1(4E)) 33.79404139 33.79404139 PC(O-12:0/O-12:0) 36.55129326 36.55129326 PC(12:0/15:1(9Z)) 17.93801886 5.941339272 1.188946271 0.32040753 25.38871193 PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 4.529220337 0.432956396 2.912806078 7.874982811 PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 35.28182927 5.058099721 40.33992899 PC(18:0/24:1(15Z)) 57.38306342 57.38306342 PC(22:2(13Z,16Z)/0:0) 12.32443741 1.883329227 14.20776663 PC(14:0/18:2(11Z,14Z)) 5.152680144 14.19591844 2.22444155 21.57304013 PC(13:0/20:5(5Z,8Z,11Z,14Z,17Z)) 15.17104431 0.272912149 20.46057295 35.90452941 PC(18:0/18:1(11Z)) 97.11567437 2.288211019 99.40388539 PC(15:1(9Z)/22:2(13Z,16Z)) 12.92332589 9.721686518 0.436760642 23.08177305 PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 81.17402254 38.55311985 2.6279939 122.3551363 PC(16:0/26:0) 18.95706108 24.83350676 114.9062047 158.6967726 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 59.6286804 4.810017379 3.13714013 67.57583791 PC(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 49.25606791 1.617427159 2.92811354 53.80160861 PC(13:0/18:2(9Z,12Z)) 24.98695743 1.581523555 7.018722618 219.157115 252.7443186 PC(O-16:0/O-16:0) 8.168172642 8.168172642 PC(14:0/20:5(5Z,8Z,11Z,14Z,17Z)) 2.472286168 25.48704991 27.95933608 PC(18:0/18:2(10Z,12Z)) 24.01277928 0.631222048 24.64400132 PC(18:0/20:3(5Z,11Z,14Z)) 25.55603173 25.55603173 PC(19:0/22:2(13Z,16Z)) 6.65332943 6.65332943 PC(22:1(11Z)/22:2(13Z,16Z)) 61.78096804 61.78096804 PC(10:0/24:0) 5.246990843 5.246990843 PC(15:0/20:3(8Z,11Z,14Z)) 0.47905221 0.47905221 PC(18:0/20:2(11Z,14Z)) 21.68410679 21.68410679 PC(O-16:0/3:0) 0.247048042 0.247048042 PC(O-16:0/15:0) 2.637873634 2.637873634 PC(17:0/22:2(13Z,16Z)) 3.551425409 29.37884173 3.08464674 36.01491388 PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 7.217409138 7.217409138 PC(16:0/18:2(10E,12Z)) 4.005982285 4.005982285 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID PC(10:0/10:0) 566.3844 PC(10:0/16:0) 650.4783 PC(10:0/18:0) 678.5096 PC(10:0/18:1(9Z)) 676.4939 PC(10:0/18:2(9Z,12Z)) 674.4783 PC(10:0/19:0) 692.5252 PC(10:0/20:0) 706.5409 PC(10:0/21:0) 720.5565 PC(10:0/22:0) 734.5722 PC(10:0/23:0) 748.5878 PC(10:0/24:0) 762.6035 PC(10:0/25:0) 776.6191 PC(10:0/4:0) 482.2905 PC(11:0/11:0) 594.4157 PC(12:0/12:0) 622.447 PC(12:0/13:0) 636.4626 PC(12:0/14:1(9Z)) 648.4626 PC(12:0/15:1(9Z)) 662.4783 PC(12:0/17:2(9Z,12Z)) 688.4939 PC(12:0/18:1(9Z)) 704.5252 PC(12:0/18:2(9Z,12Z)) 702.5096 PC(12:0/18:3(6Z,9Z,12Z)) 700.4939 PC(12:0/18:4(6Z,9Z,12Z,15Z)) 698.4783 PC(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) 724.4939 PC(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 750.5096 PC(12:0/26:0) 818.6661 PC(13:0/13:0) 650.4783 PC(13:0/18:2(9Z,12Z)) 716.5252 PC(13:0/18:3(6Z,9Z,12Z)) 714.5096 PC(13:0/18:4(6Z,9Z,12Z,15Z)) 712.4939 PC(13:0/20:3(8Z,11Z,14Z)) 742.5409 PC(13:0/20:4(5Z,8Z,11Z,14Z)) 740.5252 PC(13:0/20:5(5Z,8Z,11Z,14Z,17Z)) 738.5096 PC(13:0/22:2(13Z,16Z)) 772.5878 PC(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 764.5252 PC(14:0/18:1(11Z)) 732.5565 PC(14:0/18:2(11Z,14Z)) 730.5409 PC(14:0/18:3(9Z,12Z,15Z)) 728.5252 PC(14:0/18:4(6Z,9Z,12Z,15Z)) 726.5096 PC(14:0/2:0) 510.3218 PC(14:0/20:4(5Z,8Z,11Z,14Z)) 754.5409 PC(14:0/20:5(5Z,8Z,11Z,14Z,17Z)) 752.5252 PC(14:0/24:1(15Z)) 816.6504 PC(14:0/26:0) 846.6974 PC(14:1(9Z)/0:0) 466.2955 PC(15:0/18:1(11Z)) 746.5722 PC(15:0/18:2(9Z,12Z)) 744.5565 PC(15:0/20:3(8Z,11Z,14Z)) 770.5722 PC(15:0/22:1(11Z)) 802.6348 PC(15:0/22:2(13Z,16Z)) 800.6191 PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 792.5565 PC(15:1(9Z)/0:0) 480.3112 PC(15:1(9Z)/22:2(13Z,16Z)) 798.6035 PC(15:1(9Z)/22:4(7Z,10Z,13Z,16Z)) 794.5722 PC(16:0/15:1(14)) 718.5409 PC(16:0/18:1(9Z)) 760.5878 PC(16:0/18:2(10E,12Z)) 758.5722 PC(16:0/2:0) 538.3531 PC(16:0/20:3(5Z,8Z,11Z)) 784.5878 PC(16:0/20:4(5Z,8Z,11Z,14Z)) 782.5722 PC(16:0/22:4(7Z,10Z,13Z,16Z)) 810.6035 PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 808.5878 PC(16:0/22:6(4E,7E,10E,13E,16E,19E)) 806.5722 PC(16:0/23:5(8E,11E,14E,17E,20E)) 822.6035 PC(16:0/24:1(15Z)) 844.6817 PC(16:0/26:0) 874.7287 PC(16:0/26:2(5Z,9Z)) 870.6974 PC(16:0/3:0) 552.3687 PC(16:0/3:1(2E)) 550.3531 PC(16:0/5:0) 580.4 PC(16:0/5:1(4E)) 578.3844 PC(16:1(9E)/0:0) 494.3268 PC(16:1(9Z)/2:0) 536.3374 PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 804.5565 PC(17:0/10:0) 664.4939 PC(17:0/18:1(9Z)) 774.6035 PC(17:0/20:4(5Z,8Z,11Z,14Z)) 796.5878 PC(17:0/22:2(13Z,16Z)) 828.6504 PC(17:0/22:4(7Z,10Z,13Z,16Z)) 824.6191 PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 820.5878 PC(17:1(10Z)/0:0) 508.3425 PC(17:2(9Z,12Z)/0:0) 506.3268 PC(18:0/11:1(10E)) 690.5096 PC(18:0/18:0) 790.6348 PC(18:0/18:1(11Z)) 788.6191 PC(18:0/18:2(10Z,12Z)) 786.6035 PC(18:0/20:2(11Z,14Z)) 814.6348 PC(18:0/20:3(5Z,11Z,14Z)) 812.6191 PC(18:0/22:3(10Z,13Z,16Z)) 840.6504 PC(18:0/22:4(7Z,10Z,13Z,16Z)) 838.6348 PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z)) 836.6191 PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 834.6035 PC(18:0/24:1(15Z)) 872.713 PC(18:0/26:0) 902.76 PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 832.5878 PC(18:1(9E)/2:0) 564.3687 PC(18:1(9Z)/4:0) 592.4 PC(18:2(2E,4E)/0:0) 520.3425 PC(18:2(9Z,12E)/17:2(9Z,11E)) 768.5565 PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 830.5722 PC(18:3(9Z,12Z,15Z)/0:0) 518.3268 PC(18:4(9E,11E,13E,15E)/0:0) 516.3112 PC(19:0/22:1(11Z)) 858.6974 PC(19:0/22:2(13Z,16Z)) 856.6817 PC(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 848.6191 PC(19:3(10Z,13Z,16Z)/0:0) 532.3425 PC(2:0/2:0) 342.134 PC(20:0/22:4(7Z,10Z,13Z,16Z)) 866.6661 PC(20:0/22:5(7Z,10Z,13Z,16Z,19Z)) 864.6504 PC(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 862.6348 PC(20:0/24:1(15Z)) 900.7443 PC(20:0/26:0) 930.7913 PC(20:4(5Z,8Z,11Z,14Z)/0:0) 544.3425 PC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 542.3268 PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 854.5722 PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 852.5565 PC(21:0/22:1(11Z)) 886.7287 PC(21:0/22:2(13Z,16Z)) 884.713 PC(21:0/22:4(7Z,10Z,13Z,16Z)) 880.6817 PC(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 876.6504 PC(22:0/22:4(7Z,10Z,13Z,16Z)) 894.6974 PC(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 890.6661 PC(22:0/24:1(15Z)) 928.7756 PC(22:0/26:0) 958.8226 PC(22:1(11Z)/22:2(13Z,16Z)) 896.713 PC(22:1(13E)/22:1(13E)) 898.7287 PC(22:2(13Z,16Z)/0:0) 576.4051 PC(22:4(7Z,10Z,13Z,16Z)/0:0) 572.3738 PC(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 882.6035 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 568.3425 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 878.5722 PC(23:1(9Z)/23:1(9Z)) 926.76 PC(24:0/0:0) 608.4677 PC(24:1(15Z)/24:1(15Z)) 954.7913 PC(25:0/18:0) 888.7443 PC(3:0/3:0) 370.1653 PC(34:0/16:0) 986.8539 PC(4:0/4:0) 398.1966 PC(5:0/5:0) 426.2279 PC(6:0/0:0) 356.186 PC(6:0/6:0) 454.2592 PC(6:2(2E,4E)/6:2(2E,4E)) 446.1966 PC(6:2(3E,5E)/14:2(11E,13E)) 558.3218 PC(8:0/0:0) 384.2173 PC(8:2(2E,4E)/8:2(2E,4E)) 502.2592 PC(O-10:1(9E)/0:0) 396.2537 PC(O-10:1(9E)/2:0) 438.2642 PC(O-11:1(10E)/2:0) 452.2799 PC(O-12:0/2:0) 468.3112 PC(O-12:0/O-1:0) 440.3163 PC(O-12:0/O-12:0) 594.4884 PC(O-14:0/2:0) 496.3425 PC(O-16:0/15:0) 706.5772 PC(O-16:0/2:0) 524.3738 PC(O-16:0/3:0) 538.3894 PC(O-16:0/O-16:0) 706.6136 PC(O-16:1(11Z)/2:0) 522.3581 PC(O-18:2(9Z,12Z)/2:0) 548.3738 PC(O-2:0/2:0) 328.1547 PC(O-2:0/O-1:0) 300.1598 PC(O-8:0/2:0) 412.2486 PC(16:0/5:0(COOH)) 610.3715 PC(16:0/9:0(COOH)) 666.4341 METABOLITES_END #END