#METABOLOMICS WORKBENCH CCNR_Lab_20230221_131943 DATATRACK_ID:3759 STUDY_ID:ST002493 ANALYSIS_ID:AN004089 VERSION 1 CREATED_ON 02-27-2023 #PROJECT PR:PROJECT_TITLE Periodic Table of Plants PR:PROJECT_TYPE MS Untargeted Metabolomics PR:PROJECT_SUMMARY The goal of this study was to use metabolomics as a platform to elucidate the PR:PROJECT_SUMMARY chemical composition of plants in order to increase their resolution and in turn PR:PROJECT_SUMMARY use the identified chemicals to reveal potential health impacts. PR:INSTITUTE Northeastern University; Massachusets Institute of Technology PR:DEPARTMENT Department of Physics PR:LABORATORY BarabasiLab PR:LAST_NAME Barabasi PR:FIRST_NAME Albert-Laszlo PR:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA PR:EMAIL ccnrad@gmail.com PR:PHONE 6173734071 PR:FUNDING_SOURCE Rockefeller Foundation PR:DOI http://dx.doi.org/10.21228/M8QH77 #STUDY ST:STUDY_TITLE Composition of raw plant-based food items Pilot Study ST:STUDY_TYPE Composition of food ST:STUDY_SUMMARY The goal of this pilot study was to be a preliminary metabolomics study on the ST:STUDY_SUMMARY platforms used to elucidate the chemical composition of plants in order to ST:STUDY_SUMMARY increase their resolution and in turn use the identified chemicals to reveal ST:STUDY_SUMMARY potential health impacts. In this pilot we focused on 6 food items: apple, ST:STUDY_SUMMARY basil, lettuce, strawberry, tomato, and garlic. ST:INSTITUTE Northeastern University; Massachusets Institute of Technology ST:DEPARTMENT Department of Physics ST:LABORATORY BarabasiLab ST:LAST_NAME Barabasi ST:FIRST_NAME Albert-Laszlo ST:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA ST:EMAIL ccnrad@gmail.com ST:PHONE 6173734071 ST:SUBMIT_DATE 2023-02-21 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Malus domestica/Solanum lycopersicum/Lactuca sativa/Fragaria x ananassa/Allium SU:SUBJECT_SPECIES sativum/Ocimum basilicum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - A1 Species:Apple | Variety:Gala SUBJECT_SAMPLE_FACTORS - B1 Species:Basil | Variety:Sweet SUBJECT_SAMPLE_FACTORS - G1 Species:Garlic | Variety:Softneck SUBJECT_SAMPLE_FACTORS - L1 Species:Lettuce | Variety:Iceberg SUBJECT_SAMPLE_FACTORS - S1 Species:Strawberry | Variety:Honeoye SUBJECT_SAMPLE_FACTORS - T1 Species:Tomato | Variety:Globe type #COLLECTION CO:COLLECTION_SUMMARY Metabolomics experiments were performed on 6 food items collected from Stop & CO:COLLECTION_SUMMARY Shop. The six food items were apple, basil, garlic, lettuce, strawberry, and CO:COLLECTION_SUMMARY tomato for the analysis. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Since we bought the plant-based food items from a local grocery store, the only TR:TREATMENT_SUMMARY treatment prior to metabolomics analysis would be those performed by the TR:TREATMENT_SUMMARY distribution pipeline to get the items to the grocery store. We did not perform TR:TREATMENT_SUMMARY any treatments of our own prior to metabolomics analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After purchase the items are directly taken into a humidity-controlled room and SP:SAMPLEPREP_SUMMARY exposure to light was minimized. The foods are prepared following how they are SP:SAMPLEPREP_SUMMARY commonly eaten; for example, apples cores are removed. Food items are rinsed SP:SAMPLEPREP_SUMMARY with water if the consumed part is exposed; for example, apples are washed. The SP:SAMPLEPREP_SUMMARY edible parts are sliced and chopped into small 1 cm^3 pieces with a knife on a SP:SAMPLEPREP_SUMMARY glass cutting board. This process is repeated for all six items. About 120 g of SP:SAMPLEPREP_SUMMARY each item are frozen at -80C for 16 hrs and after transferred into a freeze SP:SAMPLEPREP_SUMMARY dryer (Catalog No. 10-269-56B from LabConco/Fisher) and a dark room for 24 hrs. SP:SAMPLEPREP_SUMMARY Afterwards the pieces are put into a coffee grinder (Kitchen Aid, 170W, Model SP:SAMPLEPREP_SUMMARY No. BCG111OBO) and pulverized to yield a fine powder. The powder is stored at SP:SAMPLEPREP_SUMMARY -80C and 200 mg is shipped in argon filled vials under dry ice to the SP:SAMPLEPREP_SUMMARY metabolomics center. Only one sample of each food items was sent. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um) CH:COLUMN_TEMPERATURE 65C CH:FLOW_GRADIENT 0 min 15% (B), 0–2 min 15%-30% (B), 2–2.5 min to 30%-48% (B), 2.5–11 min CH:FLOW_GRADIENT to 48%-82% (B), 11–11.5 min to 82%-99% (B), 11.5–12 min 99% (B), 12–12.1 CH:FLOW_GRADIENT min to 99%-15% (B), 12.1–15 min 15% (B) CH:FLOW_RATE 0.6 mL/min CH:SOLVENT_A 60% acetonitrile/40% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 90% isopropanol/10% acetonitrile; 10 mM ammonium formate; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:MS_COMMENTS Additional information is attached in the associated files. MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples A1 B1 G1 L1 S1 T1 Factors Species:Apple | Variety:Gala Species:Basil | Variety:Sweet Species:Garlic | Variety:Softneck Species:Lettuce | Variety:Iceberg Species:Strawberry | Variety:Honeoye Species:Tomato | Variety:Globe type 1_5-PAHSA-d9 iSTD 3722448.0000 2583670.0000 4096293.0000 4454624.0000 3649287.0000 3641961.0000 1_Ceramide d18:1/17:0; iSTD 21357125.0000 26870933.0000 25206318.0000 39284820.0000 31658952.0000 23508146.0000 1_CUDA iSTD 7655954.0000 8060686.0000 10535380.0000 9280943.0000 7810866.0000 8975731.0000 1_FA 16:0-d3; iSTD 18566116.0000 22706368.0000 20409144.0000 22404148.0000 22456772.0000 19904122.0000 1_LPC 17:0; iSTD 4462611.0000 5119240.0000 5194358.0000 5188037.0000 4881538.0000 4544900.0000 1_LPE 17:1; iSTD 4895422.0000 5065824.0000 5258514.0000 5670058.0000 5201128.0000 4952835.0000 1_MAG 17:0/0:0/0:0; iSTD 111953336.0000 143880560.0000 133340544.0000 136080192.0000 134704704.0000 122258232.0000 1_PC 12:0/13:0; iSTD 399980.0000 413109.0000 435053.0000 504234.0000 407089.0000 376753.0000 1_PE 17:0/17:0; iSTD 12250329.0000 3092280.0000 13709396.0000 8851767.0000 10927806.0000 10895884.0000 1_PG 17:0/17:0; iSTD 45781416.0000 44888808.0000 53599768.0000 46431664.0000 46397976.0000 46259784.0000 1_PI (15:0-18:1)-d7? iSTD 504507.0000 320094.0000 617099.0000 427024.0000 519294.0000 500592.0000 1_SM d18:1/17:0; iSTD 9195468.0000 7851773.0000 11893415.0000 7830270.0000 11923489.0000 8880276.0000 AcylGlcADG 50:2; AcylGlcADG 16:0-16:0-18:2; 275168.0000 147228.0000 4726.5400 2583303.0000 47265.0000 1089493.0000 AcylGlcADG 50:3; AcylGlcADG 16:0-16:0-18:3; 205156.0000 93049.0000 4134.4100 498043.0000 41344.0000 238880.0000 AcylGlcADG 52:4; AcylGlcADG 16:0-18:2-18:2; 347329.0000 25499.0000 2549.8600 1101889.0000 219079.0000 1177205.0000 AcylGlcADG 52:5; AcylGlcADG 16:0-18:2-18:3; 309462.0000 7476.0000 747.5700 664223.0000 305238.0000 394625.0000 Ceramide-AP t34:0; Ceramide-AP t18:0/16:0; 6664.2200 67125.0000 1275.8800 1285610.0000 8072.6600 14696.0000 Ceramide-AP t34:1; Ceramide-AP t18:1/16:0; 19489.7600 974370.0000 3754.1300 22948073.0000 91955.0000 3754.1300 Ceramide-AP t35:1; Ceramide-AP t19:1/16:0; 559.5000 382565.0000 559.5000 9656877.0000 18071.0000 559.5000 Ceramide-AP t38:1; Ceramide-AP t18:1/20:0; 13985.1600 385156.0000 13985.1600 1057938.0000 13985.1600 13985.1600 Ceramide-AP t39:1; Ceramide-AP t19:1/20:0; 10329.2800 282623.0000 10329.2800 825131.0000 10329.2800 10329.2800 Ceramide-AP t40:1; Ceramide-AP t18:1/22:0; 217392.0000 3849691.0000 9473.4100 12857393.0000 189725.0000 252372.0000 Ceramide-AP t41:1; Ceramide-AP t18:1/23:0; 84072.0000 1554634.0000 12265.1500 3011365.0000 344985.0000 319733.0000 Ceramide-AP t41:1; Ceramide-AP t19:1/22:0; 135972.0000 2187272.0000 13597.1900 7059887.0000 135984.0000 152998.0000 Ceramide-AP t42:0; Ceramide-AP t18:0/24:0; 109513.0000 517986.0000 75799.0000 1036082.0000 167460.0000 862830.0000 Ceramide-AP t42:1; Ceramide-AP t18:1/24:0; 345171.0000 12420732.0000 23900.0000 36801740.0000 1437309.0000 1644045.0000 Ceramide-AP t42:1; Ceramide-AP t19:1/23:0; 43164.0000 870116.0000 7807.0000 1665207.0000 182860.0000 208767.0000 Ceramide-AP t42:2; Ceramide-AP t18:1/24:1; 66383.0700 66383.0700 66383.0700 5957797.0000 66383.0700 66383.0700 Ceramide-AP t43:0; Ceramide-AP t19:0/24:0; 73984.0000 513330.0000 42836.0000 922041.0000 137324.0000 740227.0000 Ceramide-AP t43:1; Ceramide-AP t18:1/25:0; 51663.0000 1987322.0000 8726.6500 2435006.0000 285554.0000 481901.0000 Ceramide-AP t43:1; Ceramide-AP t19:1/24:0; 200938.0000 7813142.0000 19501.0000 20723006.0000 821458.0000 938807.0000 Ceramide-AP t43:2; Ceramide-AP t19:1/24:1; 655.4300 6554.0000 655.4300 3272522.0000 655.4300 655.4300 Ceramide-AP t44:1; Ceramide-AP t18:1/26:0; 2486.7000 2350235.0000 2486.7000 7113967.0000 243918.0000 193822.0000 Ceramide-AP t44:1; Ceramide-AP t19:1/25:0; 21633.0000 1116644.0000 15111.0000 1447105.0000 162795.0000 254642.0000 Ceramide-AP t44:2; Ceramide-AP t18:1/26:1; 26266.3800 26266.3800 26266.3800 1557207.0000 26266.3800 26266.3800 Ceramide-AP t45:1; Ceramide-AP t18:1/27:0; 4336.8200 1067435.0000 4336.8200 125941.0000 4336.8200 4336.8200 Ceramide-AP t45:1; Ceramide-AP t19:1/26:0; 538.2600 1440703.0000 538.2600 4123653.0000 125965.0000 107144.0000 Ceramide-AS d34:1; Ceramide-AS d18:1/16:0; 14662.1600 174090.0000 14662.1600 1609982.0000 14662.1600 14662.1600 Ceramide d34:0; 10414.0000 34478.0000 6392.0000 104041.0000 100631.0000 36109.0000 Ceramide d34:1; 13134.0000 25059.0000 33935.0000 1216.8800 260029.0000 29102.0000 Ceramide d39:1; 2061.2500 20613.0000 2061.2500 2061.2500 2061.2500 2061.2500 Ceramide d40:1; 1411.1000 51983.0000 1411.1000 1411.1000 14111.0000 1411.1000 Ceramide d41:1; 1514.2100 20980.0000 1514.2100 1514.2100 15142.0000 1514.2100 Ceramide d42:1; 736.8700 123819.0000 21749.0000 736.8700 33791.0000 8916.0000 Ceramide-NP t34:1; Ceramide-NP t18:1/16:0; 7281.0000 90845.0000 728.0900 835286.0000 370309.0000 728.0900 Ceramide-NP t40:1; Ceramide-NP t18:1/22:0; 22090.0000 682537.0000 2209.0500 1236972.0000 103100.0000 51820.0000 Ceramide-NP t41:1; Ceramide-NP t18:1/23:0; 15999.0000 957320.0000 1599.9200 582015.0000 120387.0000 121870.0000 Ceramide-NP t42:0; Ceramide-NP t18:0/24:0; 13872.0000 566418.0000 237324.0000 384496.0000 236836.0000 474501.0000 Ceramide-NP t42:1; Ceramide-NP t18:1/24:0; 61780.3500 2455390.0000 27106.3500 3197017.0000 514618.0000 432974.0000 Ceramide-NP t42:2; Ceramide-NP t18:1/24:1; 6662.7100 6662.7100 6662.7100 630630.0000 6662.7100 6662.7100 Ceramide-NP t44:1; Ceramide-NP t18:1/26:0; 555.9700 472616.0000 555.9700 345333.0000 9215.0000 38672.0000 Ceramide-NS d42:1; Ceramide-NS d18:1/24:0; 6271.0000 26178.0000 11668.0000 603.5900 9355.0000 603.5900 DLCL 36:6; 38695.9700 765474.0000 38695.9700 438568.0000 38695.9700 38695.9700 FA 18:1; (oleic acid) 14370033.0000 16779218.0000 13191407.0000 18931130.0000 92439920.0000 9572729.0000 FA 18:2; (linoleic acid) 4856970.0000 31866200.0000 20167318.0000 243830800.0000 152083712.0000 14649449.0000 FA 18:3; (linolenic acid) 366118.0000 200921472.0000 2705045.0000 212687312.0000 87705992.0000 3982531.0000 FA 20:0; (arachidic acid) 12540548.0000 15019468.0000 9209127.0000 19474516.0000 33219326.0000 13667826.0000 FA 20:1; (eicosenoic acid) 596413.0000 1072131.0000 798130.0000 1953797.0000 4614238.0000 397311.0000 FA 20:2; (eicosadienoic acid) 54322.0000 249906.0000 120137.0000 1571841.0000 563407.0000 139041.0000 FA 20:3; (homo-gamma-linolenic acid) 1047.1600 206526.0000 17202.0000 732986.0000 90724.0000 10472.0000 FA 20:4; (arachidonic acid) 2529.1600 2529.1600 339389.0000 45628.0000 2529.1600 2529.1600 FA 20:5; (eicosapentaenoic acid) 5317.0000 531.7000 641629.0000 1119138.0000 6184.0000 9765.0000 FA 21:0; 519189.0000 708879.0000 431912.0000 1222233.0000 1213459.0000 1329798.0000 FA 22:0; 4764754.0000 4731818.0000 3267624.0000 26658020.0000 9307048.0000 7544346.0000 FA 22:1; (erucic acid) 958487.0000 618848.0000 608367.0000 1918630.0000 492206.0000 430548.0000 FA 22:2; (docosadienoic acid) 8771.0000 46349.0000 10943.0000 184186.0000 8523.0000 547387.0000 FA 23:0; 1057786.0000 1215840.0000 1268259.0000 3762515.0000 3771420.0000 4238792.0000 FA 24:0; 5427352.0000 4216804.0000 4187816.0000 55091472.0000 10289532.0000 7540276.0000 FA 24:1; (nervonic acid) 47508.0000 93010.0000 70645.0000 4387303.0000 115917.0000 41237.0000 FA 24:2; 532.6700 532.6700 532.6700 70529.0000 532.6700 1261086.0000 FA 26:0; (cerotic acid) 4531276.0000 1980209.0000 1300498.0000 44232296.0000 3774951.0000 1376270.0000 FA 26:1; 44040.0000 36735.0000 78146.0000 705559.0000 65493.0000 9400.0000 FA 26:2; 11715.9700 11715.9700 11715.9700 11715.9700 11715.9700 869988.0000 FA 26:3; 6650.6400 6650.6400 6650.6400 666877.0000 6650.6400 6650.6400 FA 27:0; 971322.0000 94978.0000 148047.0000 1185982.0000 484897.0000 299832.0000 FA 28:0; (montanic acid) 14063057.0000 1681318.0000 528187.0000 21805052.0000 2101394.0000 558513.0000 FA 29:0; 1573899.0000 348764.0000 48420.0000 388823.0000 509310.0000 286430.0000 FA 30:0; 15925584.0000 2227207.0000 509567.0000 8593477.0000 3912434.0000 2357744.0000 FA 31:0; 35129.0000 311514.0000 42958.0000 389364.0000 244903.0000 520415.0000 FA 32:0; 109866.0000 2062218.0000 1003120.0000 9326333.0000 983609.0000 2331486.0000 FA 32:1; 33444.0000 117787.0000 140509.0000 588160.0000 217114.0000 33040.0000 FA 34:0; 17429.0000 5182541.0000 48041.0000 2732106.0000 237613.0000 551933.0000 FA 34:1; 6335.0000 9144.0000 14334.0000 905282.0000 83438.0000 92010.0000 FA 34:2; 620.8500 620.8500 620.8500 6674.0000 6942.0000 9048006.0000 FA 34:3; 24154.5400 24154.5400 24154.5400 24154.5400 24154.5400 976801.0000 FA 36:0; 764.2600 1546345.0000 7643.0000 1013408.0000 161955.0000 24585.0000 FA 36:1; 4068.8800 4068.8800 4068.8800 1531803.0000 40689.0000 4068.8800 FA 36:2; 679.7700 679.7700 679.7700 6798.0000 679.7700 4082880.0000 FA 36:3; 16074.7500 16074.7500 16074.7500 16074.7500 16074.7500 745159.0000 FA 37:0; 3014.8800 753528.0000 3014.8800 30149.0000 3014.8800 3014.8800 FA 38:0; 7862.0000 57060.0000 786.1700 481708.0000 33158.0000 786.1700 FA 38:1; 2030.4200 2030.4200 20304.0000 4206206.0000 134653.0000 2030.4200 FA 38:2; 11404.0100 11404.0100 11404.0100 11404.0100 11404.0100 456975.0000 FA 40:1; 2540.1000 2540.1000 25401.0000 3130494.0000 64826.0000 2540.1000 FA 42:1; 1169.0900 1169.0900 1169.0900 1239471.0000 11691.0000 1169.0900 FA 44:10; 238948.0000 532528.0000 257171.0000 361858.0000 517528.0000 481090.0000 GlcADG 34:2; GlcADG 16:0-18:2; 379244.0000 60504.0000 6050.3600 659810.0000 75533.0000 1543187.0000 GlcADG 34:3; GlcADG 16:0-18:3; 362914.0000 84888.0000 8488.8100 175694.0000 163148.0000 263292.0000 GlcADG 36:4; GlcADG 18:2-18:2; 92111.0000 16389.0000 1638.8900 127865.0000 55308.0000 348874.0000 GlcCerd14:14E/20:02OH; 34473.0000 130617.0000 207399.0000 36379.0000 1203107.0000 662108.0000 GlcCer d40:1; 9876.0000 60897.0000 799.2900 799.2900 27225.0000 16409.0000 HBMP 52:4; HBMP 16:0-18:2-18:2; 751.2900 200163.0000 127677.0000 1010362.0000 74963.0000 7513.0000 HBMP 52:5; HBMP 16:0-18:2-18:3; 789.4100 398861.0000 7894.0000 1377768.0000 33904.0000 789.4100 HexCer-AP t34:1; HexCer-AP t18:1/16:0; 303009.0000 1897435.0000 7183.6000 10566477.0000 457165.0000 31524.1400 HexCer-AP t36:1; HexCer-AP t18:1/18:0; 10396.4200 1557736.0000 10396.4200 103964.0000 10396.4200 10396.4200 HexCer-AP t38:1; HexCer-AP t18:1/20:0; 14317.0000 949099.0000 1431.7000 177513.0000 1431.7000 1431.7000 HexCer-AP t39:1; HexCer-AP t18:1/21:0; 68875.0000 510667.0000 2590.8400 25908.0000 2590.8400 2590.8400 HexCer-AP t40:1; HexCer-AP t18:1/22:0; 1709515.0000 5880976.0000 237544.0000 2659979.0000 432618.0000 645367.0000 HexCer-AP t41:1; HexCer-AP t18:1/23:0; 628164.0000 1086614.0000 83088.0000 280414.0000 318077.0000 380198.0000 HexCer-AP t42:1; HexCer-AP t18:1/24:0; 2716939.0000 7195304.0000 480129.0000 3883713.0000 3931864.0000 1932365.0000 HexCer-AP t42:2; HexCer-AP t18:1/24:1; 36007.4300 36007.4300 36007.4300 1955775.0000 36007.4300 36007.4300 HexCer-AP t43:1; HexCer-AP t18:1/25:0; 496115.0000 1502261.0000 61695.0000 345708.0000 802059.0000 574060.0000 HexCer-AP t44:1; HexCer-AP t18:1/26:0; 180728.0000 2229993.0000 78020.0000 756730.0000 586163.0000 242600.0000 HexCer-AP t45:1; HexCer-AP t18:1/27:0; 1181.9000 992440.0000 1181.9000 1181.9000 6536.8700 8937.8700 Juniperic acid 5496106.0000 2266340.0000 320008.0000 1070338.0000 625452.0000 389913.0000 LPC 14:0; 5561.1300 5561.1300 5561.1300 5561.1300 55611.0000 5561.1300 LPC 16:0; 25793.2600 375156.0000 300205.0000 1201636.0000 341023.0000 204120.0000 LPC 18:0; 6393.0000 71390.0000 10153.0000 83293.0000 23128.0000 16505.0000 LPC 18:0; B 12600.0000 317330.0000 56397.0000 322818.0000 102700.0000 79368.0000 LPC 18:1; 7709.6700 243017.0000 432234.0000 280101.0000 708296.0000 2393.4000 LPC 18:2 a 90192.0000 768960.0000 1550822.0000 4252842.0000 1109156.0000 326747.0000 LPC 18:2 b 18578.0000 163494.0000 428937.0000 998746.0000 235053.0000 74677.0000 LPC 20:2; 474.6200 4746.0000 474.6200 99345.0000 474.6200 474.6200 LPC 20:3; 1455.9600 1455.9600 1455.9600 14560.0000 1455.9600 1455.9600 LPC 22:5; 30260.0000 6445.0000 644.4600 644.4600 6921.0000 644.4600 LPE 16:0; 46022.0000 2704735.0000 1860348.0000 6504031.0000 323724.0000 815562.0000 LPE 17:1; 1079.6900 104697.0000 1079.6900 119075.0000 10797.0000 1079.6900 LPE 18:0; 460.1600 333550.0000 20998.0000 230865.0000 16566.0000 53265.0000 LPE 18:2; 58513.0000 998151.0000 1778157.0000 4505734.0000 259554.0000 296780.0000 LPE 18:3; 1494.1000 509744.0000 46380.0000 1168154.0000 37388.0000 14941.0000 LPE 20:0; 115348.0000 386111.0000 24066.0000 585648.0000 77749.0000 50198.0000 LPE 20:4; 1186.0900 1186.0900 11861.0000 1186.0900 1186.0900 1186.0900 LPE 22:0; 12480.0000 7280.0000 10536.0000 1300619.0000 48604.0000 66949.0000 LPE 24:0; 7405.0000 10380.0000 9515.0000 854715.0000 104027.0000 116165.0000 LPG 16:0; 2786.3900 545315.0000 126498.0000 1326922.0000 85196.0000 27864.0000 LPG 16:1; 2332.5300 4086964.0000 2332.5300 141939.0000 2332.5300 23325.0000 LPG 18:2; 576.0500 797469.0000 220878.0000 704714.0000 31550.0000 15672.0000 LPI 16:0; 3424.9600 262626.0000 87613.0000 699814.0000 98789.0000 62072.0000 LPI 18:2; 1679.9000 268620.0000 396897.0000 301808.0000 16799.0000 77560.0000 MGDG 34:2; MGDG 16:0-18:2; 20216.4700 421525.0000 20216.4700 236730.0000 20216.4700 386042.0000 MGDG 34:3; MGDG 16:0-18:3; 9603.6400 3263001.0000 9603.6400 143283.0000 9603.6400 96036.0000 MGDG 36:4; MGDG 18:1-18:3; 132173.0000 1047557.0000 45841.0000 387696.0000 114998.0000 777113.0000 MGDG 36:5; MGDG 18:2-18:3; 96591.0000 6858661.0000 92417.0000 1386452.0000 79939.0000 616782.0000 MGDG 36:6; MGDG 18:3-18:3; 289409.0000 71886800.0000 526996.0000 15362088.0000 1481060.0000 704464.0000 MGDG 46:0; 997.9200 9979.0000 960069.0000 88959.0000 997.9200 108337.0000 OxPC 34:2+1O; OxPC 16:0-18:2+1O; 8471.0000 1057.5500 38078.0000 10755.0000 1057.5500 1057.5500 PC 32:0; 11053.0000 127773.0000 190407.0000 33473.0000 1105.3400 55112.0000 PC 32:0; PC 16:0-16:0; 612.9800 12464.0000 25317.0000 612.9800 612.9800 9777.0000 PC 32:1; 14834.0000 66254.0000 221530.0000 252138.0000 706935.0000 8277.0000 PC 32:1; PC 16:0-16:1; 819.5100 8195.0000 65556.0000 71790.0000 150324.0000 819.5100 PC 32:2; 204099.0000 9700.0000 139391.0000 227823.0000 923638.0000 28588.0000 PC 33:2; 96825.0000 36824.0000 195813.0000 582354.0000 40746.0000 27564.0000 PC 33:3e; PC 28:3e/5:0; 2056444.0000 1757246.0000 3627358.0000 175724.6100 4490251.0000 5433407.0000 PC 34:1; 576863.0000 1702713.0000 4684454.0000 1009862.0000 7264794.0000 263963.0000 PC 34:2; 10683051.0000 5451980.0000 12745484.0000 19999310.0000 14692660.0000 4865477.0000 PC 34:3; 51657.0000 140516.7900 262823.7900 772569.0000 579302.0000 54542.0000 PC 34:3; PC 16:0-18:3; 506850.0000 847684.0000 209860.0000 2558399.0000 1687609.0000 409461.0000 PC 34:4; 602.2700 602.2700 6023.0000 20972.0000 27486.0000 602.2700 PC 35:1; 630.9800 8097.0000 70191.0000 630.9800 20068.0000 630.9800 PC 35:2; 8339.0000 28153.0000 33201.0000 23976.0000 26430.0000 833.9300 PC 35:4; 4012650.0000 507452.0000 2737074.0000 3329939.0000 3446360.0000 695321.0000 PC 36:1; 56138.0000 30083.0000 277904.0000 32893.0000 463128.0000 7948.0000 PC 36:1; PC 18:0-18:1; 690.8300 14379.0000 36668.0000 690.8300 123626.0000 690.8300 PC 36:2; 156152.0000 375445.0000 869254.0000 299520.0000 5059399.0000 72798.0000 PC 36:2; PC 18:1-18:1; 34829.0000 74244.0000 248707.0000 74311.0000 1319098.0000 8591.0000 PC 36:3; A 1124718.0000 1042426.0000 3654791.0000 998896.0000 9959110.0000 80584.0000 PC 36:3; B 283751.0000 658436.0000 334467.0000 1043719.0000 960941.0000 80254.0000 PC 36:3; PC 16:0-20:3; 92524.6000 168468.6000 132930.6000 346936.6000 362614.0000 19293.6000 PC 36:3; PC 18:1-18:2; 387797.0000 278991.0000 1068476.0000 309948.0000 2378052.0000 27940.0000 PC 36:4; A 12456972.0000 2215036.0000 9703230.0000 14569822.0000 13846650.0000 2154266.0000 PC 36:4; B 32424.0000 7562.0000 71019.0000 124752.0000 10323.0000 756.1800 PC 36:5; A 2425624.0000 1140026.0000 1075302.0000 15879758.0000 10911392.0000 948503.0000 PC 36:5; B 422.6600 422.6600 422.6600 114215.0000 4227.0000 422.6600 PC 36:5; PC 18:2-18:3; 884060.0000 232308.0000 340835.0000 3840308.0000 2528879.0000 312698.0000 PC 36:6; PC 18:3-18:3; 23662.0000 210363.0000 676.4300 1455407.0000 634938.0000 6764.0000 PC 37:1; 14285.0000 682074.0000 1428.5200 107203.0000 1428.5200 1428.5200 PC 37:2; 69994.0000 52012.0000 1527.4800 36194.0000 1527.4800 1527.4800 PC 37:4; 31653.0000 1232.7100 1232.7100 76574.0000 1232.7100 1232.7100 PC 38:3; 66190.0000 60808.0000 15243.0000 387885.0000 12679.0000 1267.9400 PC 38:3; PC 18:0-20:3; 9298.0000 72722.0000 702.1700 111664.0000 702.1700 702.1700 PC 38:4; PC 18:0-20:4; 573.5000 573.5000 573.5000 89896.0000 573.5000 573.5000 PC 39:1; 978535.0000 3533004.0000 155472.0000 1523203.0000 245904.0000 193115.0000 PC 40:4; 7587.0000 83026.0000 758.7400 30128.0000 758.7400 758.7400 PC 40:6; B 1511.5200 107871.0000 1511.5200 1511.5200 1511.5200 15115.0000 PC 41:1; 1466345.0000 4063914.0000 289480.0000 2191851.0000 2332677.0000 1093906.0000 PC 43:1; 123241.0000 1325668.0000 54926.0000 472763.0000 349298.0000 175436.0000 PE 32:2; PE 14:0-18:2; 157860.0000 7715.0000 148747.0000 222673.0000 1650704.0000 14094.0000 PE 32:3; PE 14:0-18:3; 656.7700 17616.0000 656.7700 46933.0000 885579.0000 141141.0000 PE 33:2; PE 15:0-18:2; 136599.0000 107375.0000 307756.0000 1600134.0000 208335.0000 43981.0000 PE 34:1; 97980.0000 1086866.0000 5829136.0000 442961.0000 4957131.0000 31405.0000 PE 34:2; 17532042.0000 9287123.0000 18440368.0000 37961444.0000 21584062.0000 7518224.0000 PE 34:3; PE 16:0-18:3; 1210521.0000 9408922.0000 736189.0000 16605288.0000 11099390.0000 1930547.0000 PE 35:2; PE 17:0-18:2; 427427.0000 176567.0000 357161.0000 533613.0000 263759.0000 150018.0000 PE 36:1; 179429.1200 416417.1200 1457918.0000 305451.1200 2032106.0000 69386.1200 PE 36:2; 2438646.0000 1199949.0000 582008.0000 2179556.0000 2039523.0000 701920.0000 PE 36:3; 1037094.0000 467036.0000 2468630.0000 2122745.0000 7768448.0000 86303.0000 PE 36:3; PE 18:0-18:3; 217965.0000 996814.0000 75894.0000 925425.0000 856529.0000 114252.0000 PE 36:4; 825.4300 825.4300 825.4300 17364.0000 8254.0000 825.4300 PE 36:4; PE 18:2-18:2; 19933134.0000 3577424.0000 6240425.0000 25270980.0000 21638262.0000 2191712.0000 PE 36:5; PE 18:2-18:3; 2809957.0000 3913368.0000 432250.0000 27700510.0000 18010728.0000 977728.0000 PE 36:6; PE 18:3-18:3; 69349.0000 1865429.0000 4085.9500 4213182.0000 2678270.0000 40860.0000 PE 38:2; 844289.0000 336882.0700 295405.0700 653118.0000 521061.0000 200530.0700 PE 38:2; PE 20:0-18:2; 647724.0000 436687.0000 109214.0000 1822496.0000 533190.0000 309861.0000 PE 38:3; PE 20:0-18:3; 87702.0000 374930.0000 1664.6700 979556.0000 416219.0000 16647.0000 PE 38:4; PE 18:2-20:2; 113172.0000 62761.0000 46137.0000 663429.0000 129134.0000 626.7100 PE 38:5; PE 20:2-18:3; 11775.0000 128602.0000 1177.4600 570936.0000 145206.0000 1177.4600 PE 40:2; PE 22:0-18:2; 1498191.0000 125579.0000 370388.0000 5022634.0000 1255848.0000 189209.0000 PE 40:3; PE 22:0-18:3; 113666.0000 80431.0000 581.7700 1700949.0000 335900.0000 581.7700 PE 40:6; PE 18:0-22:6; 7544.1900 222396.0000 7544.1900 123653.0000 7544.1900 147890.0000 PE 41:2; PE 23:0-18:2; 387197.0000 60668.0000 322206.0000 938312.0000 400960.0000 221932.0000 PE 42:1; PE 24:0-18:1; 2587.7000 2587.7000 77908.0000 25877.0000 334104.0000 2587.7000 PE 42:2; PE 24:0-18:2; 801671.0000 209562.0000 413910.0000 8058167.0000 1923454.0000 318513.0000 PE 42:3; PE 24:0-18:3; 25384.0000 97192.0000 610.2700 2674011.0000 438972.0000 31972.0000 PE 42:4; PE 24:1-18:3; 630.2100 7349.0000 6302.0000 745063.0000 6397.0000 6371.0000 PE 43:2; PE 25:0-18:2; 118627.0000 15721.0000 87045.0000 812071.0000 271791.0000 132934.0000 PG 31:1; PG 16:0-15:1; 27152.4800 3610730.0000 27152.4800 27152.4800 27152.4800 27152.4800 PG 31:2; PG 15:1-16:1; 1760.9000 1257658.0000 1760.9000 224211.0000 1760.9000 17609.0000 PG 32:0; PG 16:0-16:0; 482377.0000 38756988.0000 1194011.0000 3867154.0000 1640829.0000 4459308.0000 PG 32:1; PG 16:0-16:1; 614.8200 52200512.0000 614.8200 739109.0000 7893.0000 583391.0000 PG 32:2; PG 16:1-16:1; 27591.1800 3205598.0000 27591.1800 27591.1800 27591.1800 27591.1800 PG 33:1; PG 17:0-16:1; 17007.8000 1044466.0000 17007.8000 17007.8000 17007.8000 17007.8000 PG 34:1; PG 16:0-18:1; 1469586.0000 4933000.0000 1065306.0000 1664965.0000 6527066.0000 1140732.0000 PG 34:1; PG 18:0-16:1; 1056.5100 1808831.0000 1056.5100 23266.0000 1056.5100 12839.0000 PG 34:2; PG 16:0-18:2; 4442215.0000 17324008.0000 5677878.0000 46297760.0000 12779067.0000 1447216.0000 PG 34:3; PG 16:0-18:3; 521857.0000 19636788.0000 689532.0000 23889720.0000 7532156.0000 194106.0000 PG 34:4; PG 16:1-18:3; 733.8800 40613100.0000 733.8800 3553602.0000 176320.0000 7339.0000 PG 36:3; PG 18:1-18:2; 23803.0000 97177.0000 146823.0000 163837.0000 789794.0000 2380.3200 PG 36:4; PG 18:2-18:2; 128558.0000 364418.0000 328569.0000 1385873.0000 802279.0000 12855.7900 PG 36:5; PG 18:2-18:3; 18231.0000 491513.0000 18302.0000 1508832.0000 568905.0000 1823.0600 PG 36:6; PG 18:3-18:3; 14525.7000 437959.0000 14525.7000 480383.0000 186604.0000 14525.7000 PI 32:1; PI 14:0-18:1; 3575.4600 35755.0000 119954.0000 39654.0000 404772.0000 3575.4600 PI 32:2; PI 14:0-18:2; 7250.0000 8014.0000 11820.0000 133696.0000 495153.0000 8216.0000 PI 33:2; PI 15:0-18:2; 73412.0000 154731.0000 181438.0000 1771054.0000 178133.0000 12401.0000 PI 33:3; PI 15:0-18:3; 6257.5900 192680.0000 6257.5900 328418.0000 62576.0000 6257.5900 PI 34:1; PI 16:0-18:1; 209574.0000 3139282.0000 5218389.0000 568135.0000 11204425.0000 161293.0000 PI 34:2; PI 16:0-18:2; 15422172.0000 24372126.0000 23813284.0000 48970172.0000 29859832.0000 11606160.0000 PI 34:3; PI 16:0-18:3; 3968668.0000 21800724.0000 1169655.0000 11145725.0000 23112670.0000 3558774.0000 PI 35:2; PI 17:0-18:2; 259949.0000 153062.0000 756627.0000 428332.0000 273819.0000 131658.0000 PI 36:1; PI 18:0-18:1; 4036.3000 291814.0000 175468.0000 40363.0000 634712.0000 4036.3000 PI 36:2; PI 18:0-18:2; 704511.0000 1981136.0000 857247.0000 2684025.0000 1871014.0000 494393.0000 PI 36:3; PI 18:0-18:3; 184371.0000 2377606.0000 827033.0000 478256.0000 3060770.0000 192215.0000 PI 36:4; PI 18:2-18:2; 488439.0000 1320184.0000 1462917.0000 5001235.0000 2638318.0000 360583.0000 PI 36:5; PI 18:2-18:3; 114246.0000 2037281.0000 180927.0000 5761190.0000 1600049.0000 165939.0000 PI 36:6; PI 18:3-18:3; 1827.4700 895508.0000 1827.4700 900938.0000 548093.0000 18275.0000 PI 38:3; PI 18:0-20:3; 2416.1700 24162.0000 2416.1700 2416.1700 2416.1700 2416.1700 PMeOH 34:2; PMeOH 16:0-18:2; 16018.4100 1777278.0000 160184.0000 1118507.0000 16018.4100 768540.0000 PMeOH 34:3; PMeOH 16:0-18:3; 10876.1600 2502496.0000 10876.1600 763995.0000 10876.1600 108762.0000 PMeOH 36:5; PMeOH 18:2-18:3; 3683.2100 1218561.0000 3683.2100 1234633.0000 3683.2100 36832.0000 PMeOH 36:6; PMeOH 18:3-18:3; 15180.8100 647010.0000 15180.8100 434021.0000 15180.8100 15180.8100 PS 34:2; PS 16:0-18:2; 121371.0000 175070.0000 464130.0000 439651.0000 192064.0000 391781.0000 PS 34:3; PS 16:0-18:3; 220.5600 700764.0000 220.5600 301143.0000 356526.0000 220.5600 PS 36:2; PS 18:0-18:2; 639.3600 84797.0000 639.3600 639.3600 467799.0000 6394.0000 PS 38:3; PS 20:0-18:3; 271.0200 1315487.0000 271.0200 428893.0000 406942.0000 271.0200 PS 40:2; PS 22:0-18:2; 72040.0000 55854.0000 400800.0000 1173535.0000 46186.0000 63835.0000 PS 42:2; PS 24:0-18:2; 2443.5100 2443.5100 206563.0000 400084.0000 2443.5100 24435.0000 SM d38:1; 299.7200 153931.0000 299.7200 2997.0000 299.7200 299.7200 SM d39:1; 672.9100 17033.0000 672.9100 672.9100 672.9100 672.9100 SM d40:1; 59965.0000 193022.0000 224.0700 85857.0000 7003.0000 18758.0000 SM d42:1; 662.3300 42315.0000 662.3300 662.3300 6623.0000 662.3300 SQDG 30:0; SQDG 14:0-16:0; 658.1800 1295092.0000 658.1800 41091.0000 6582.0000 6803.0000 SQDG 31:1; SQDG 16:0-15:1; 5932.0000 4038818.0000 593.1600 593.1600 593.1600 593.1600 SQDG 32:0; SQDG 16:0-16:0; 722.5100 43542516.0000 135584.0000 230076.0000 809564.0000 980951.0000 SQDG 32:1; SQDG 16:0-16:1; 566.9100 3519351.0000 5669.0000 188697.0000 23774.0000 9895.0000 SQDG 32:3; SQDG 14:0-18:3; 4292.5500 451763.0000 4292.5500 46842.0000 4292.5500 4292.5500 SQDG 33:1; 517.6300 947752.0000 517.6300 8199.0000 517.6300 517.6300 SQDG 33:3; 11454.9600 838659.0000 11454.9600 302033.0000 11454.9600 11454.9600 SQDG 34:2; SQDG 16:0-18:2; 450839.0000 17928700.0000 239943.0000 2490640.0000 175289.0000 1981715.0000 SQDG 34:3; SQDG 16:0-18:3; 263565.0000 106756952.0000 168721.0000 18780074.0000 1443569.0000 1117564.0000 SQDG 34:4; SQDG 16:1-18:3; 18366.8700 1208125.0000 18366.8700 255846.0000 18366.8700 18366.8700 SQDG 35:3; SQDG 17:0-18:3; 488.2600 4068467.0000 488.2600 179553.0000 7708.0000 5472.0000 SQDG 36:3; SQDG 18:0-18:3; 46036.0000 11952664.0000 27226.0000 1299696.0000 161700.0000 91216.0000 SQDG 36:4; SQDG 18:1-18:3; 150820.0000 4780675.0000 14148.0000 1311582.0000 147322.0000 245517.0000 SQDG 36:5; SQDG 18:2-18:3; 49343.0000 17842084.0000 13412.0000 4354670.0000 113142.0000 118939.0000 SQDG 36:6; SQDG 18:3-18:3; 7133.0000 57201196.0000 713.2700 15189936.0000 408341.0000 20905.0000 SQDG 38:6; 603.4200 585689.0000 603.4200 220290.0000 6034.0000 603.4200 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1_5-PAHSA-d9 iSTD 6.3 546.5455 1_Ceramide d18:1/17:0; iSTD 5.9 586.4976_610.5417 1_CUDA iSTD 0.6 339.2651 1_FA 16:0-d3; iSTD 2.4 258.2516 1_LPC 17:0; iSTD 1.8 568.3622 1_LPE 17:1; iSTD 1.3 464.278 1_MAG 17:0/0:0/0:0; iSTD 3 403.3063 1_PC 12:0/13:0; iSTD 3.5 694.4671 1_PE 17:0/17:0; iSTD 6.2 718.54 1_PG 17:0/17:0; iSTD 5 749.5344 1_PI (15:0-18:1)-d7? iSTD 4.2 828.5629 1_SM d18:1/17:0; iSTD 5.1 775.5977 AcylGlcADG 50:2; AcylGlcADG 16:0-16:0-18:2; 7.5 1005.7622 AcylGlcADG 50:3; AcylGlcADG 16:0-16:0-18:3; 7.1 1003.7458 AcylGlcADG 52:4; AcylGlcADG 16:0-18:2-18:2; 7.1 1029.7622 AcylGlcADG 52:5; AcylGlcADG 16:0-18:2-18:3; 6.7 1027.7473 Ceramide-AP t34:0; Ceramide-AP t18:0/16:0; 5 570.5102_606.4876 Ceramide-AP t34:1; Ceramide-AP t18:1/16:0; 4.7 614.5005_568.4947 Ceramide-AP t35:1; Ceramide-AP t19:1/16:0; 4.7 628.5161 Ceramide-AP t38:1; Ceramide-AP t18:1/20:0; 5.9 624.5576 Ceramide-AP t39:1; Ceramide-AP t19:1/20:0; 5.9 684.579 Ceramide-AP t40:1; Ceramide-AP t18:1/22:0; 6.6 698.5947_652.5889 Ceramide-AP t41:1; Ceramide-AP t18:1/23:0; 7 712.6105_666.6045 Ceramide-AP t41:1; Ceramide-AP t19:1/22:0; 6.6 712.6103 Ceramide-AP t42:0; Ceramide-AP t18:0/24:0; 7.6 682.6358 Ceramide-AP t42:1; Ceramide-AP t18:1/24:0; 7.3 726.6262_680.6201 Ceramide-AP t42:1; Ceramide-AP t19:1/23:0; 7 726.6271 Ceramide-AP t42:2; Ceramide-AP t18:1/24:1; 6.6 724.6104_678.6044 Ceramide-AP t43:0; Ceramide-AP t19:0/24:0; 7.6 742.6569 Ceramide-AP t43:1; Ceramide-AP t18:1/25:0; 7.6 740.6419_694.6359 Ceramide-AP t43:1; Ceramide-AP t19:1/24:0; 7.3 740.6418 Ceramide-AP t43:2; Ceramide-AP t19:1/24:1; 6.6 738.6263 Ceramide-AP t44:1; Ceramide-AP t18:1/26:0; 7.9 754.6574_708.6517 Ceramide-AP t44:1; Ceramide-AP t19:1/25:0; 7.6 754.6576 Ceramide-AP t44:2; Ceramide-AP t18:1/26:1; 7.2 706.6357_766.6582 Ceramide-AP t45:1; Ceramide-AP t18:1/27:0; 8.2 722.6675_782.6895 Ceramide-AP t45:1; Ceramide-AP t19:1/26:0; 7.9 768.673 Ceramide-AS d34:1; Ceramide-AS d18:1/16:0; 5.2 552.4998_612.5209 Ceramide d34:0; 5.8 574.4975 Ceramide d34:1; 5.6 572.4818_596.5263 Ceramide d39:1; 7.3 666.6038 Ceramide d40:1; 7.6 680.6201 Ceramide d41:1; 7.9 694.6361 Ceramide d42:1; 8.2 708.6517 Ceramide-NP t34:1; Ceramide-NP t18:1/16:0; 4.9 598.5058 Ceramide-NP t40:1; Ceramide-NP t18:1/22:0; 6.9 682.5996 Ceramide-NP t41:1; Ceramide-NP t18:1/23:0; 7.2 696.6152 Ceramide-NP t42:0; Ceramide-NP t18:0/24:0; 7.9 712.6467 Ceramide-NP t42:1; Ceramide-NP t18:1/24:0; 7.6 710.6312_664.6248 Ceramide-NP t42:2; Ceramide-NP t18:1/24:1; 6.9 708.6152 Ceramide-NP t44:1; Ceramide-NP t18:1/26:0; 8.2 738.6624 Ceramide-NS d42:1; Ceramide-NS d18:1/24:0; 8.2 694.6361 DLCL 36:6; 3.3 919.486 FA 18:1; (oleic acid) 2.6 281.2484 FA 18:2; (linoleic acid) 2 279.2328 FA 18:3; (linolenic acid) 1.5 277.2171 FA 20:0; (arachidic acid) 4.8 311.2955 FA 20:1; (eicosenoic acid) 3.3 309.2799 FA 20:2; (eicosadienoic acid) 2.8 307.2642 FA 20:3; (homo-gamma-linolenic acid) 2.3 305.2485 FA 20:4; (arachidonic acid) 1.8 303.2328 FA 20:5; (eicosapentaenoic acid) 1.4 301.2171 FA 21:0; 4.1 325.3111 FA 22:0; 5.4 339.3267 FA 22:1; (erucic acid) 3.8 337.3112 FA 22:2; (docosadienoic acid) 3.4 335.2957 FA 23:0; 4.8 353.3426 FA 24:0; 6.1 367.358 FA 24:1; (nervonic acid) 4.4 365.3423 FA 24:2; 4 363.327 FA 26:0; (cerotic acid) 5.9 395.3891 FA 26:1; 5.1 393.3738 FA 26:2; 4.6 391.3583 FA 26:3; 4.2 389.3424 FA 27:0; 6.2 409.4051 FA 28:0; (montanic acid) 6.6 423.4209 FA 29:0; 7 437.4363 FA 30:0; 7.4 451.4521 FA 31:0; 7.7 465.4676 FA 32:0; 8.1 479.4833 FA 32:1; 7.3 477.4679 FA 34:0; 8.8 507.5145 FA 34:1; 8.1 505.4993 FA 34:2; 7.4 503.4836 FA 34:3; 6.9 501.4677 FA 36:0; 9.4 535.5462 FA 36:1; 8.7 533.5304 FA 36:2; 8.2 531.5147 FA 36:3; 7.6 529.4991 FA 37:0; 9.6 549.5619 FA 38:0; 10 563.5773 FA 38:1; 9.3 561.5618 FA 38:2; 8.8 559.5462 FA 40:1; 9.9 589.5934 FA 42:1; 10.4 617.6248 FA 44:10; 6.8 627.5207 GlcADG 34:2; GlcADG 16:0-18:2; 4.2 767.5323 GlcADG 34:3; GlcADG 16:0-18:3; 3.9 765.5164 GlcADG 36:4; GlcADG 18:2-18:2; 3.9 791.5317 GlcCerd14:14E/20:02OH; 4.8 750.5298_774.5740 GlcCer d40:1; 6.9 842.6739 HBMP 52:4; HBMP 16:0-18:2-18:2; 6.9 1007.7336 HBMP 52:5; HBMP 16:0-18:2-18:3; 6.6 1005.7177 HexCer-AP t34:1; HexCer-AP t18:1/16:0; 4.2 776.554_730.5482 HexCer-AP t36:1; HexCer-AP t18:1/18:0; 4.8 758.5798_794.5561 HexCer-AP t38:1; HexCer-AP t18:1/20:0; 5.4 786.611 HexCer-AP t39:1; HexCer-AP t18:1/21:0; 5.8 800.6265 HexCer-AP t40:1; HexCer-AP t18:1/22:0; 6.1 860.6478_814.6423 HexCer-AP t41:1; HexCer-AP t18:1/23:0; 6.4 828.6581 HexCer-AP t42:1; HexCer-AP t18:1/24:0; 6.8 888.679_842.6733 HexCer-AP t42:2; HexCer-AP t18:1/24:1; 6.1 840.6575_900.6797 HexCer-AP t43:1; HexCer-AP t18:1/25:0; 7.1 856.6891_892.6657 HexCer-AP t44:1; HexCer-AP t18:1/26:0; 7.4 916.7106_870.7043 HexCer-AP t45:1; HexCer-AP t18:1/27:0; 7.7 884.7206_944.7418 Juniperic acid 0.8 271.2278 LPC 14:0; 1 526.315 LPC 16:0; 1.4 480.3093_540.3307 LPC 18:0; 2.2 568.3621 LPC 18:0; B 2.2 582.3777 LPC 18:1; 1.6 580.3622_566.3466 LPC 18:2 a 1.2 564.331 LPC 18:2 b 1.2 578.3466 LPC 20:2; 1.7 606.3771 LPC 20:3; 1.4 604.3623 LPC 22:5; 1.3 628.3634 LPE 16:0; 1.5 452.2783 LPE 17:1; 1.9 464.2783 LPE 18:0; 2.2 480.3096 LPE 18:2; 1.2 476.2783 LPE 18:3; 0.9 474.2625 LPE 20:0; 3.1 508.3401 LPE 20:4; 1.2 500.2785 LPE 22:0; 3.6 536.3723 LPE 24:0; 4.1 564.4036 LPG 16:0; 1 483.273 LPG 16:1; 0.8 481.2573 LPG 18:2; 0.7 507.2725 LPI 16:0; 0.8 571.2888 LPI 18:2; 0.7 595.2892 MGDG 34:2; MGDG 16:0-18:2; 5.5 799.559 MGDG 34:3; MGDG 16:0-18:3; 5.1 797.5433 MGDG 36:4; MGDG 18:1-18:3; 5.1 823.5588 MGDG 36:5; MGDG 18:2-18:3; 4.7 821.5432 MGDG 36:6; MGDG 18:3-18:3; 4.3 819.5278 MGDG 46:0; 10.1 971.7931 OxPC 34:2+1O; OxPC 16:0-18:2+1O; 3.7 818.5566 PC 32:0; 5.5 792.5768 PC 32:0; PC 16:0-16:0; 5.5 778.561 PC 32:1; 4.9 790.5613 PC 32:1; PC 16:0-16:1; 4.9 776.546 PC 32:2; 4.5 788.5457 PC 33:2; 4.8 802.5616 PC 33:3e; PC 28:3e/5:0; 4.5 772.5589 PC 34:1; 5.5 818.5925 PC 34:2; 5.1 816.5768_802.5614 PC 34:3; 4.6 790.5165_814.5611 PC 34:3; PC 16:0-18:3; 4.7 800.5459 PC 34:4; 4.4 812.5474 PC 35:1; 5.9 832.6077 PC 35:2; 5.3 830.592 PC 35:4; 4.7 826.5614 PC 36:1; 6.2 846.624 PC 36:1; PC 18:0-18:1; 6.2 832.6085 PC 36:2; 5.6 844.6085 PC 36:2; PC 18:1-18:1; 5.6 830.593 PC 36:3; A 5.1 842.5924 PC 36:3; B 5.2 842.5924 PC 36:3; PC 16:0-20:3; 5.2 768.5538_828.5772 PC 36:3; PC 18:1-18:2; 5.1 828.5772 PC 36:4; A 4.7 840.577 PC 36:4; B 5 840.5767 PC 36:5; A 4.3 838.5613 PC 36:5; B 4.6 838.5612 PC 36:5; PC 18:2-18:3; 4.3 824.5459 PC 36:6; PC 18:3-18:3; 4 822.5305 PC 37:1; 5.4 846.6321 PC 37:2; 6 858.6239 PC 37:4; 5.2 854.5903 PC 38:3; 5.9 870.6238 PC 38:3; PC 18:0-20:3; 5.8 856.6085 PC 38:4; PC 18:0-20:4; 5.6 854.5925 PC 39:1; 6.1 874.6636 PC 40:4; 6.1 896.6403 PC 40:6; B 5.4 892.6082 PC 41:1; 6.8 902.6953 PC 43:1; 7.4 930.7268 PE 32:2; PE 14:0-18:2; 4.6 686.4774 PE 32:3; PE 14:0-18:3; 4.2 684.4616 PE 33:2; PE 15:0-18:2; 4.9 700.4929 PE 34:1; 5.6 716.5244 PE 34:2; 5.2 714.5087 PE 34:3; PE 16:0-18:3; 4.7 712.493 PE 35:2; PE 17:0-18:2; 5.5 728.5245 PE 36:1; 5.5 744.5493_804.5771 PE 36:2; 5.8 742.5402 PE 36:3; 5.2 740.5247 PE 36:3; PE 18:0-18:3; 5.4 740.5245 PE 36:4; 5.1 738.5085 PE 36:4; PE 18:2-18:2; 4.8 738.509 PE 36:5; PE 18:2-18:3; 4.4 736.4933 PE 36:6; PE 18:3-18:3; 4.1 734.4774 PE 38:2; 5.7 770.5735_830.5930 PE 38:2; PE 20:0-18:2; 6.4 770.5711 PE 38:3; PE 20:0-18:3; 6 768.5559 PE 38:4; PE 18:2-20:2; 5.3 766.54 PE 38:5; PE 20:2-18:3; 4.9 764.525 PE 40:2; PE 22:0-18:2; 7.1 798.6027 PE 40:3; PE 22:0-18:3; 6.6 796.5867 PE 40:6; PE 18:0-22:6; 5.5 790.5394 PE 41:2; PE 23:0-18:2; 7.4 812.6185 PE 42:1; PE 24:0-18:1; 8.2 828.6505 PE 42:2; PE 24:0-18:2; 7.7 826.6343 PE 42:3; PE 24:0-18:3; 7.3 824.6189 PE 42:4; PE 24:1-18:3; 6.6 822.6023 PE 43:2; PE 25:0-18:2; 8 840.6499 PG 31:1; PG 16:0-15:1; 4 705.4718 PG 31:2; PG 15:1-16:1; 3.9 703.4561 PG 32:0; PG 16:0-16:0; 4.5 721.5033 PG 32:1; PG 16:0-16:1; 4.3 719.4877 PG 32:2; PG 16:1-16:1; 3.9 717.4721 PG 33:1; PG 17:0-16:1; 4.6 733.5035 PG 34:1; PG 16:0-18:1; 4.6 747.5192 PG 34:1; PG 18:0-16:1; 4.8 747.5192 PG 34:2; PG 16:0-18:2; 4.2 745.5035 PG 34:3; PG 16:0-18:3; 3.9 743.4877 PG 34:4; PG 16:1-18:3; 3.8 741.472 PG 36:3; PG 18:1-18:2; 4.3 771.519 PG 36:4; PG 18:2-18:2; 3.9 769.5032 PG 36:5; PG 18:2-18:3; 3.7 767.4877 PG 36:6; PG 18:3-18:3; 3.4 765.4721 PI 32:1; PI 14:0-18:1; 4 807.5041 PI 32:2; PI 14:0-18:2; 3.7 805.4882 PI 33:2; PI 15:0-18:2; 3.9 819.5038 PI 33:3; PI 15:0-18:3; 3.6 817.4883 PI 34:1; PI 16:0-18:1; 4.4 835.5354 PI 34:2; PI 16:0-18:2; 4.1 833.5195 PI 34:3; PI 16:0-18:3; 3.8 831.504 PI 35:2; PI 17:0-18:2; 4.3 847.5346 PI 36:1; PI 18:0-18:1; 4.9 863.5664 PI 36:2; PI 18:0-18:2; 4.5 861.5508 PI 36:3; PI 18:0-18:3; 4.2 859.5353 PI 36:4; PI 18:2-18:2; 3.8 857.5194 PI 36:5; PI 18:2-18:3; 3.6 855.5036 PI 36:6; PI 18:3-18:3; 3.3 853.488 PI 38:3; PI 18:0-20:3; 4.7 887.5664 PMeOH 34:2; PMeOH 16:0-18:2; 4.4 685.482 PMeOH 34:3; PMeOH 16:0-18:3; 4.1 683.4662 PMeOH 36:5; PMeOH 18:2-18:3; 3.8 707.4663 PMeOH 36:6; PMeOH 18:3-18:3; 3.6 705.4509 PS 34:2; PS 16:0-18:2; 4.2 758.498 PS 34:3; PS 16:0-18:3; 3.9 756.4828 PS 36:2; PS 18:0-18:2; 4.6 786.5302 PS 38:3; PS 20:0-18:3; 4.8 812.5456 PS 40:2; PS 22:0-18:2; 5.9 842.5925 PS 42:2; PS 24:0-18:2; 6.6 870.6236 SM d38:1; 6 817.6452 SM d39:1; 6.4 831.661 SM d40:1; 6.7 845.6761 SM d42:1; 7.4 873.7075 SQDG 30:0; SQDG 14:0-16:0; 3.8 765.4836 SQDG 31:1; SQDG 16:0-15:1; 3.8 777.4838 SQDG 32:0; SQDG 16:0-16:0; 4.3 793.5149 SQDG 32:1; SQDG 16:0-16:1; 3.9 791.499 SQDG 32:3; SQDG 14:0-18:3; 3.4 787.4681 SQDG 33:1; 4.1 805.5125 SQDG 33:3; 3.6 801.4838 SQDG 34:2; SQDG 16:0-18:2; 4 817.5151 SQDG 34:3; SQDG 16:0-18:3; 3.7 815.4993 SQDG 34:4; SQDG 16:1-18:3; 3.5 813.4839 SQDG 35:3; SQDG 17:0-18:3; 4 829.515 SQDG 36:3; SQDG 18:0-18:3; 4.1 843.5305 SQDG 36:4; SQDG 18:1-18:3; 3.8 841.5148 SQDG 36:5; SQDG 18:2-18:3; 3.5 839.4993 SQDG 36:6; SQDG 18:3-18:3; 3.3 837.4835 SQDG 38:6; 3.6 865.5153 METABOLITES_END #END