#METABOLOMICS WORKBENCH michaelsa93_20151119_9055591_mwtab.txt DATATRACK_ID:428 efahy_20160115_125346 STUDY_ID:ST000317 ANALYSIS_ID:AN000504 PROJECT_ID:PR000256 VERSION 1 CREATED_ON January 15, 2016, 12:53 pm #PROJECT PR:PROJECT_TITLE Role of medium in bacterial growth PR:PROJECT_SUMMARY Experiment to test how different growth mediums affect bacterial growth. The PR:PROJECT_SUMMARY supernatants of 17 strains of bacteria (10 grown in one medium and 7 grown in PR:PROJECT_SUMMARY another medium) were submitted for metabolite analysis. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE U24DK097154 #STUDY ST:STUDY_TITLE Role of medium in bacterial growth ST:STUDY_SUMMARY Experiment to test how different growth mediums affect bacterial growth. The ST:STUDY_SUMMARY supernatants of 17 strains of bacteria (10 grown in one medium and 7 grown in ST:STUDY_SUMMARY another medium) were submitted for metabolite analysis. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 38 #SUBJECT SU:SUBJECT_TYPE Cells SU:SUBJECT_SPECIES Bacteria #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SA001 Media type:E Label=E1 SUBJECT_SAMPLE_FACTORS - SA002 Media type:E Label=E2 SUBJECT_SAMPLE_FACTORS - SA003 Media type:E Label=E3 SUBJECT_SAMPLE_FACTORS - SA004 Media type:E Label=E4 SUBJECT_SAMPLE_FACTORS - SA005 Media type:E Label=E5 SUBJECT_SAMPLE_FACTORS - SA006 Media type:E Label=E6 SUBJECT_SAMPLE_FACTORS - SA007 Media type:E Label=E7 SUBJECT_SAMPLE_FACTORS - SA008 Media type:E Label=E8 SUBJECT_SAMPLE_FACTORS - SA009 Media type:E Label=E9 SUBJECT_SAMPLE_FACTORS - SA010 Media type:E Label=E10 SUBJECT_SAMPLE_FACTORS - SA011 Media type:E Label=E11 SUBJECT_SAMPLE_FACTORS - SA012 Media type:A Label=A1 SUBJECT_SAMPLE_FACTORS - SA013 Media type:A Label=A2 SUBJECT_SAMPLE_FACTORS - SA014 Media type:A Label=A3 SUBJECT_SAMPLE_FACTORS - SA015 Media type:A Label=A4 SUBJECT_SAMPLE_FACTORS - SA016 Media type:A Label=A5 SUBJECT_SAMPLE_FACTORS - SA017 Media type:A Label=A6 SUBJECT_SAMPLE_FACTORS - SA018 Media type:A Label=A7 SUBJECT_SAMPLE_FACTORS - SA019 Media type:A Label=A8 #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Spent culture supernatant #TREATMENT TR:TREATMENT_SUMMARY There are 2 treatments. Each sample is a supernatant from a different bacterial TR:TREATMENT_SUMMARY strain grown in culture.There are a total of 17 strains, 10 of which are grown TR:TREATMENT_SUMMARY in one type of medium and 7 are grown in another type of medium. Supernatants TR:TREATMENT_SUMMARY from the 2 types of media are also submitted for analysis. TR:TREATMENT_PROTOCOL_FILENAME StudyDesign_NadirMahmood_072914.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. After quenching the cells add 1 X 106 dried cells to 1.5 ml eppendorff tube. SP:SAMPLEPREP_SUMMARY 2. Place the eppendorf tube with cells on dry ice for 20 minutes or til the SP:SAMPLEPREP_SUMMARY cells are completely frozen and ice for 20 minutes, till they are completely SP:SAMPLEPREP_SUMMARY thawed. Repeat this step twice. 3. Add 1ml of extraction solvent which has been SP:SAMPLEPREP_SUMMARY pre-chilled using the ThermoElectron Neslab RTE 740 cooling bath set to -20°C. SP:SAMPLEPREP_SUMMARY to the ependorff tube with cells. 4. Repeat step 2 twice with the extraction SP:SAMPLEPREP_SUMMARY solvent. 5. Vortex the sample for 10s and shake for 5min at 4°C using the SP:SAMPLEPREP_SUMMARY Orbital Mixing Chilling/Heating plate. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 500µL portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for backup. Store one aliquot in the SP:SAMPLEPREP_SUMMARY -20°C freezer as a backup. 7. Evaporate one 500µL aliquot of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. Submit to SP:SAMPLEPREP_SUMMARY derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_Extraction_of_Cell_pellets.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UPLC CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Unspecified CH:COLUMN_NAME Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) CH:COLUMN_NAME 1.7um Pre-Column CH:FLOW_GRADIENT 15% B to 99% B CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 65 C CH:METHODS_FILENAME Data Dictionary Fiehn laboratory_CSH QTOF lipidomics_05-29-2014.pdf CH:SOLVENT_A 60:40 Acetonitrile:Water +10mM Ammonium Formate +10mM Formic Acid CH:SOLVENT_B 9:1 Isopropanol:Acetonitrile +10mM Ammonium Formate +10mM Formic Acid CH:COLUMN_PRESSURE 450-850 bar CH:INTERNAL_STANDARD See data dictionary CH:RETENTION_TIME See data dictionary CH:SAMPLE_INJECTION 1.67 uL CH:ANALYTICAL_TIME 13 min CH:CAPILLARY_VOLTAGE 3500 CH:TIME_PROGRAM 15 min CH:WEAK_WASH_SOLVENT_NAME Isopropanol CH:WEAK_WASH_VOLUME 5 seconds CH:STRONG_WASH_SOLVENT_NAME Isopropanol CH:TARGET_SAMPLE_TEMPERATURE Autosampler temp 4 C CH:RANDOMIZATION_ORDER Excel #ANALYSIS AN:ANALYSIS_TYPE MS AN:SOFTWARE_VERSION MassHunter AN:DATA_FORMAT .d #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_VOLTAGE 3500 MS:COLLISION_GAS Nitrogen MS:DRY_GAS_FLOW 13 l/min MS:DRY_GAS_TEMP 200 MS:FRAGMENT_VOLTAGE 175 MS:FRAGMENTATION_METHOD Auto MS/MS MS:ION_SOURCE_TEMPERATURE 325 MS:ION_SPRAY_VOLTAGE 1000 MS:IONIZATION Neg MS:PRECURSOR_TYPE Intact Molecule MS:REAGENT_GAS Nitrogen MS:SOURCE_TEMPERATURE 325 C MS:DESOLVATION_GAS_FLOW 11 l/min MS:DESOLVATION_TEMPERATURE 350 C MS:NEBULIZER 35 psig MS:OCTPOLE_VOLTAGE 750 MS:RESOLUTION_SETTING Extended Dynamic Range MS:SCAN_RANGE_MOVERZ 60-1700 Da MS:SCANNING_CYCLE 2 Hz MS:SCANNING_RANGE 60-1700 Da MS:SKIMMER_VOLTAGE 65 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples SA001 SA002 SA003 SA004 SA005 SA006 SA007 SA008 SA009 SA010 SA011 SA012 SA013 SA014 SA015 SA016 SA017 SA018 SA019 Factors Media type:E Media type:E Media type:E Media type:E Media type:E Media type:E Media type:E Media type:E Media type:E Media type:E Media type:E Media type:A Media type:A Media type:A Media type:A Media type:A Media type:A Media type:A Media type:A Ceramide (d36:1) _Ceramide (d36:1) 44270.11133 41692.11133 46390.33008 53107.39648 45320.90625 56995.92773 42510.12305 38782.51172 52314.0957 51258.96484 76481.3125 Ceramide (d40:1) _Ceramide (d40:1) 14396.58887 14310.60742 14585.23535 15144.27539 14059.65723 17502.94824 14067.06348 12528.84912 16440.99951 13435.65137 24991.37402 Ceramide (d41:1) _Ceramide (d41:1) 11832.59473 12869.05371 12134.67334 13421.15479 11962.77734 15401.44775 11713.7168 4575.75 5594.290527 11898.88574 21680.96875 Ceramide (d42:1) 5932.138672 6962.361328 6310.662598 7097.137207 6716.284668 7912.561523 6461.992188 5424.919922 7805.009766 6803.585938 12410.4707 PC (32:1) 8057.237793 9099.47168 8381.464844 8377.119141 7238.92041 9375.279297 7104.969727 8131.470215 7935.857422 7446.369629 8620.012695 PC (34:1) 45606.72656 48719.96094 47624.39453 51955.71094 44005.30469 60916.53906 41367.23047 42700.60156 51131.21875 50053.22656 65250.22656 PC (34:2) 88148.39844 86381.53906 85752.48438 84908.77344 112707.2344 94093.07813 76846.35156 71252.27344 108355.0781 77626.6875 161365.7969 PC (34:3) 6057.063965 7235.486328 6605.304199 7082.867676 8051.000488 5651.464355 6369.750488 7498.164551 5170.855957 9807.816406 PC (35:2) 8412.673828 7222.147949 8759.668945 7924.050293 10274.24707 8731.083008 7421.009766 7432.35498 9886.419922 6416.109375 11952.38379 PC (36:1) 11400.61914 12045.46777 11975.35156 11687.9209 10972.75879 14081.375 10482.92188 9303.176758 11820.08789 10979.04883 18052.50781 PC (36:2) 15162.94141 16598.45703 17546.96094 14884.92188 19780.19141 18172.29297 14390.90918 13305.11719 20038.08789 15087.91016 32250.35352 PC (36:3) 10515.24121 11117.41797 10698.88086 10419.65918 12889.12207 12058.50391 9030.333008 9589.56543 14480.00195 10077.24609 18630.65039 PC (36:4) 8327.820313 7989.091309 8580.134766 8065.437988 9375.100586 9182.775391 6851.200195 7089.387695 9667.225586 6790.181152 12380.31445 PC (p-34:1) or PC (o-34:2) 15232.93359 15909.11621 17190.8418 17340.6875 14139.05566 20831.70313 14502.38477 14050.01855 16744.61523 14722.58691 20918.36133 PC (p-34:2) or PC (o-34:3) 136735.1406 124012.625 151034.3125 131956.4844 164687.1719 152840.2188 131799.4375 122323.6484 162871.0938 105321.6641 218751.9375 PC (p-36:4) or PC (o-36:5) 9652.841797 9941.758789 10108.41602 9716.345703 11213.31934 8000.528809 16148.55371 PC (p-38:5) or PC (o-38:6) 9924.074219 8700.164063 11011.98242 8895.591797 10973.71289 10246.33008 8933.664063 9547.453125 10245.87207 6398.114746 10921.86133 PE (36:2) 13089.75195 12418.45117 13981.35059 13138.44336 17595.48242 16069.0332 12901.35938 9983.56543 17549.92578 13285.81445 30937.98047 PE (36:3) 16119.65039 11011.85742 18278.04102 12707.17969 18545.99414 15978.92383 13358.10156 11679.20313 17687.70898 9163.446289 23233.77539 PE (38:4) 14698.64941 15404.45215 17069.75781 15622.74414 17156.74219 19273.48438 14975.29102 11987.11328 18727.17188 15355.38867 29904.98438 PE (p-36:2) or PE (o-36:3) 12192.10742 12254.7832 12657.74414 12082.46094 12949.12012 15046.89551 11157.41113 9628.699219 13537.6416 11494.7959 23596.8125 PE (p-36:4) or PE (o-36:5) 7915.890137 8721.658203 9056.147461 7301.228027 8706.755859 9265.194336 7053.763184 7082.375977 8914.308594 7634.374023 11853.61133 PI (36:1) 18791.17578 19919.76367 20252.02539 20255.62891 17530.51563 23017.08594 16649.82813 16629.39648 20880.89258 18238.8418 26446.08398 PI (36:2) 8778.143555 8385.913086 8713.963867 8233.433594 10216.94531 8752.423828 7112.344727 6452.005859 10706.85254 7858.104004 16459.60938 PI (38:3) 10649.28906 9267.254883 11649.34766 9450.058594 9763.680664 10733.25977 8854.688477 9880.375977 10177.49023 8073.504395 PI (38:4) 25899.91406 23060.0918 23897.85742 23252.90625 26124.71289 26657.75781 19599.37109 19398.24023 27465.4375 20833.59766 39723.79688 SM (d34:1) 10049.55469 10992.72168 10634.7334 9663.813477 9679.105469 11906.57715 8268.920898 9001.375977 11491.97461 9030.46875 17266.41992 SM (d36:1) 19849.27344 21124.66992 22790.5293 21506.68555 22103.55859 23714.67188 19003.43555 18054.26758 25042.22461 18994.41797 32669.67969 CSH_negESI #377 6951.336426 6935.018066 9163.374023 7390.361328 9940.563477 10837.7168 6608.660156 8152.397949 10388.23926 9843.171875 14300.26367 CSH_negESI #692 5483.075195 5892.529297 5840.310547 5919.959961 6482.80127 6505.166504 4363.908691 7336.712402 5259.677246 12539.06152 0.51_128.04 24733.48438 8054.50293 10662.19238 11303.94629 15963.78613 9989.351563 37054.96094 16924.35156 11262.60059 84305.79688 81129.17188 62280.99609 71211.4375 46116.10156 0.51_454.14 10485.2041 25765.10352 28628.79492 16510.33398 32043.58594 11476.46484 39242.82813 0.52_312.1 45499.08594 8440.65625 47798.22656 38159.64453 43961.11719 53251.38281 43857.38672 58324.26563 0.53_279.09 49041.30859 28743.03906 34476.60547 31285.3457 25662.28906 47558.57031 0.53_307.09 9330.422852 19703.00977 12881.37402 19058.61328 8610.045898 18657.07031 11137.35254 23735.53906 6933.114746 7636.288574 0.53_233.1 23320.02344 32849.61328 47022.29297 16135.04492 36165.73438 38852.50391 28541.2793 44799.37891 35287.96484 48856.67969 0.53_269.09 43102.98047 9415.416016 8606.571289 55719.35156 8718.061523 8363.988281 7650.065918 7924.562012 10109.81152 4486.529297 9934.951172 45034.17969 25354.8457 7599.819336 41175.15625 6027.782715 64744.32813 0.53_356.12 6228.469727 8553.206055 7214.716309 14263.76074 6540.030273 6695.903809 6726.388184 7185.235352 8737.250977 3648.693848 8825.107422 12625.35449 12099.07031 8917.171875 9320.100586 2901.927734 0.54_367.11 7556.75 19922.83789 131120.5 4260.01709 44160.12109 77749.65625 27650.49414 56311.01172 23517.73633 4829.577637 115285.6563 3391.46875 6082.149902 6555.910645 16736.5918 4538.845703 7025.112793 28557.75977 0.54_277.07 36081.87891 53605.875 65337.51563 27282.53125 71279.22656 66819.15625 80801.375 60452.87109 39064.07031 23735.2793 70464 22090.33008 14495.7373 15749.0127 5611.825684 62564.98438 13264.64355 26547.28125 0.54_189.06 23200.51367 91502.71094 74393.71094 14774.8623 120804.7031 92692.92969 91171.99219 85755.98438 86158.91406 106733.7109 73672.5625 0.56_201.04 4384.418457 6997.195801 4963.664063 5828.445313 4502.364746 4123.166504 5832.954102 4446.041016 4075.208252 11933.4209 4174.6875 72314.76563 97009.21094 2849.224365 2008.816284 24649.19531 2741.289551 55534.33984 0.56_625.34 8080.36084 12227.04492 14610.26758 13697.25 13900.89844 12272.64453 14992.65234 12415.45313 13319.7041 15829.49023 0.56_237.09 3446.5354 4633.179688 3098.889648 3745.128662 3214.447021 3556.449951 3300.718262 4024.65625 3483.85498 1089058.875 945290.5625 6942.00293 7305.139648 689812.9375 9087.667969 1101334.75 1253576.875 0.56_266.09 2759.783203 10574.74121 10706.72754 2549.500732 11185.18359 10171.16406 12877.39551 12967.99805 9479.753906 5512.222656 12010.91504 13690.36621 11951.16504 73992.63281 13809.18848 59894.64844 53516.73438 6330.005371 0.57_187.04 62261.22266 261421.4375 36626.71094 46161.8125 126138.1797 77639.14844 227893.0469 57424.60547 95892.33594 231249.7031 43911.62109 158228.2344 187894.0938 72211.04688 4572.383789 135697.625 71261.23438 79557.88281 0.57_887.47 12522.49805 37596.26953 25834.83594 37088.5625 34588.69141 37425.77344 38729.30859 33121.14453 38933.68359 40657.77344 0.57_229.09 16761.2793 9969.90625 3449.05957 13606.28027 6702.579102 4833.251953 8091.556641 4987.90625 5886.925293 11029.54395 3777.207031 62787.71484 20229.89063 98263.13281 58200.35156 27648.17578 0.57_168.07 3351.163086 4271.496094 5080.226563 2039.995239 3892.176025 3981.82373 3284.056396 4504.920898 3919.58667 2460.793701 4966.695801 36607.16797 30263.45703 42329.91016 23693.12305 47041.48438 33432.60938 29286.625 24238.86914 0.58_466.2 5704.800293 10972.93262 13302.1582 9589.952148 10285.97559 10686.39746 12212.62988 9735.235352 10142.73438 0.58_221.06 2597.439209 4157.162109 4542.089844 5958.020508 5762.936035 4061.395508 6473.353516 8106.912598 5628.402832 4088.318848 5221.000488 3465.855957 11831.49219 13950 9158.946289 16423.52734 0.59_966 140058.2344 8350.957031 618361.125 8429.198242 66536.14844 8696.238281 750096.6875 120400.8125 5108.768555 9488.522461 836061.125 12800.64355 18479.09961 134364.1406 12784.20117 71829.20313 7383.844727 130095.9297 6352.291992 0.6_131.07 4933.522949 13264.89941 5133.158691 4125.811035 12918.58008 8600.717773 14037.25781 6822.812988 9250.583984 16799.39258 5285.796875 98799.28906 26449.875 79797.17969 117346.4453 72680.75 2277.77002 0.62_397.16 16911.13086 2647.937744 34217.67578 3608.306152 3320.775146 4866.192383 5125.194336 3009.115479 2324.167236 2009.72937 2813.36499 4171.157715 4244.509766 2318.472656 3467.177734 2037.553101 3785.680664 5259.255371 0.62_209.03 24824.83203 42669.59375 66851.28125 15222.6875 39884.89453 44680.60547 40593.35938 61591.99219 52784.07813 30378.0293 58098.56641 0.65_172.09 15563.16211 8957.026367 10455.12402 9732.163086 12147.31934 9455.605469 10000.58008 9548.419922 0.67_354.24 16877.08984 50199.05469 18138.65625 17029.77734 30799.33203 25021.79297 52806.76563 27699.94727 36138.60547 28796.61328 25099.58594 0.78_407.28 12182.17676 6006.161133 6636.655762 9477.727539 7657.769531 8483.638672 39708.48438 5256.324219 0.79_209.12 3482.816406 2628.198975 3595.134033 2658.120361 9690.818359 54676.73828 15904.57813 13767.54688 14647.52539 0.79_290.18 23917.36523 36304.39844 25519.6543 24280.84766 23278.37109 19988.99414 40506.78125 11330.30176 20206.87695 0.8_221.15 6337.129395 9646.400391 10118.27441 5333.432617 8768.443359 7167.047852 8592.291016 9408.06543 10270.08301 9160.421875 7903.709473 3164.975098 3981.174072 4327.307617 2606.414795 3762.131836 4251.633789 0.81_293.18 96963.23438 117927.2422 119632.5391 84074.625 114017.9766 83324.47656 101687.8984 117406.5781 127516.7813 111916.5156 105162.9453 43080.57031 66856.25781 50295.33203 21200.80859 32708.04297 44786.26953 64012.66016 22396.96094 0.83_256.19 30497.50586 53013.57813 35351.15234 32717.58594 37757.89453 33615.58203 55014.82031 20388.49609 6678.047363 30103.35352 0.83_265.15 66381.57813 217721.2344 401710.0625 237809.9375 210362.4063 214194.9375 279275.1875 356265.1875 268603.875 181542.5625 350798.5625 6941.098145 5944.415527 4269.554688 3932.743896 3530.703369 6109.958984 4199.403809 5233.811035 0.86_375.24 7630.901367 4899.452148 4547.857422 7427.768555 4376.955566 4287.188477 4470.316406 4148.876465 11015.25098 5569.411621 5620.053223 22851.72852 21427.0918 2507.787109 2292.50708 5359.579102 2899.568604 25103.61523 29075.55469 0.89_311.17 36564.98438 30492.39844 30210.00977 28958.68359 28827.39063 27721.54688 20595.48438 24087.11719 35077.71484 27840.96289 27465.25586 18090.19727 13967.75098 17678.5 14366.625 15999.38672 17529.56055 12511.69336 13979.36426 1.12_421.23 50962.62891 10992.45117 72785.89063 42643.78125 29968.03516 29191.23828 36345.28516 53233.25781 33076.58203 22001.59961 63207.98047 1.15_293.18 16825.375 17055.04883 28225.74805 33148.46094 16052.07715 16264.74707 23960.41016 27306.43359 20374.54102 14179.13672 29376.90234 1.16_325.18 33911.94141 23484.62305 22607.17383 25978.91602 23934.46484 20081.96094 14761.4375 16629.20313 22593.00781 19684.49805 20278.48633 21388.79688 16666.4707 15000.4043 16024.47461 13854.98633 15117.20605 13200.83984 14230.79492 1.97_489.28 24587.66211 17065.78906 18985.39844 21574.4043 14283.41504 11489.44238 15029.04688 15283.54199 13422.0625 14629.53613 15752.12695 13611.47559 23438.17578 13138.70313 13178.75781 15439.1123 16943.08984 14282.49805 15612.9248 2.07_416.08 11456.87305 19146.37695 11720.04297 4441.182617 7366.314453 7436.892578 9001.404297 7631.194336 18114.78711 28205.86523 21232.16797 21993.54297 7651.578125 2.44_967 44191.91797 22269.62891 3059.652832 2768.908936 2831.129395 2326.878906 30696.85352 28806.03906 29994.49414 2434.763428 2631.90332 4119.363281 97823.11719 3649.72168 116625.8281 3.16_367.25 581917.125 532200.625 511331.2813 551272.25 771636.75 434862.0938 620954.875 761111.25 925319.0625 441174.0625 496613.0625 6129.219727 7137.740234 4284.105957 5996.198242 6498.935547 6339.060547 6489.023926 6740.54834 3.18_465.3 125669.7578 201210.25 147911.0156 3.19_396.22 17851.86719 4227.348633 12885.81543 6214.928223 54824.28516 62691.5625 8687.22168 17824.85352 64430.67188 13042.50098 5151.390625 9814.308594 6807.76123 3058.869385 6429.128906 3900.583496 3797.36084 2870.925293 4159.721191 3.2_479.28 20624.7832 11767.67578 11704.03711 13114.0127 15905.0293 16875.10938 10731.4248 11826.31641 12885.27734 3.21_305.25 7751.160645 6335.865723 33924.03125 3.26_441.2 59896.48438 2118.587891 52829.03906 12799.94336 214270.7031 94541.60156 10178.02734 78406.65625 151253.3281 23535.36523 3997.623291 22783.92969 30089.35547 2708.017334 11673.82227 5271.913574 5890.133301 7621.794434 3.55_423.33 11555.12109 9708.163086 11470.49512 10875.30371 13775.85938 9211.019531 13324.19336 13113.92383 16213.69531 8334.489258 11835.52637 3.73_501.34 17450.38672 20071.08594 15624.42578 10070.73535 24351.73242 6153.058105 20034.20508 13332.89063 29699.52734 14122.62598 16762.14063 4.89_662.48 15621.24121 13394.03223 7980.629395 16951.33594 10336.43945 5.41_854.57 5369.866699 4899.106934 5464.236328 7216.768555 5.42_913.58 6026.652344 6863.245605 6171.598633 6583.641113 5665.249023 6355.744629 8409.542969 5.64_1509.11 4300.164551 5016.757813 4471.387695 4160.23291 5549.133789 5.98_450.35 23266.55664 30848.55469 23607.92773 24148.54492 21129.34766 23968.29883 21395.59375 28393.01563 23085.55078 25131.17383 24003.84766 6.72_955.97 179476.6406 34288.33594 104918.7969 79684.07031 156158.1094 4233.800781 6.72_968.01 106506.3203 16616.49023 28189 37054.68359 74096.09375 3601.347168 7.83_683.59 4167.441406 4214.920898 4365.001465 4218.016113 5483.100586 4057.152344 4105.593262 5148.124023 4017.251465 7840.90918 8.46_684.61 7667.583496 8935.045898 6991.163574 8293.639648 8551.665039 9772.688477 7277.428711 5865.999512 7972.554199 7292.34375 13992.73828 8.83_967 378693.2188 35568.93359 2975.482178 20769.0293 2811.225098 2451.501709 27479.8418 20796.93945 18379.5957 2718.779541 2546.382813 2406.51001 2485.308594 6320.76416 4837.640137 12.9_955.97 6362.868652 15554.89746 2142.566406 14989.8291 4699.464355 103418.6094 195719.3906 16277.30469 2062.502441 36148.44922 2392.432861 13.06_966 8153.046875 6590.000977 124056.6797 7276.73877 86132.67188 10906.03516 80326.11719 42517.65234 89916.78125 7840.260742 527247.875 878917.625 1589869.75 155733.5313 9575.570313 204788.8438 154977.8125 8728.958008 8515.962891 13.08_119.04 7352.970215 8680.892578 19616.06055 9510.105469 7040.879395 9373.015625 8249.254883 7289.194824 6808.766602 9198.175781 21589.10742 253805.9688 297328.9063 8876.15625 8685.299805 11889.54004 9289.522461 8600.238281 7691.458008 13.08_982.99 3342.14209 2163.019043 31669.54688 2624.072021 16052.33105 27332.07422 45390.39844 4965.265137 3980.370361 4894.65918 13.52_955.97 174900.25 76392.80469 211035.6875 11203.61719 55819.95703 104375.0547 6459.433105 16290.45508 193920.7344 22241.75977 21793.98242 13.58_966 8153.046875 5674.177734 970837.8125 6952.361328 470836 7131.445313 1069213.625 62418.65625 301738.6563 6928.503418 485819.5313 29653.51953 77564.38281 917025.9375 8320.674805 124258.0234 121672.5781 8659.761719 8515.962891 13.69_119.04 7882.11377 7972.669434 342795.9688 8720.442383 23729.72266 7640.720215 193474.8438 6684.518066 19052.80273 7697.26123 212133.0938 12982.31445 16209.39063 358200.0313 8506.415039 10907.01465 11263.94336 7119.709473 7261.935059 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Identifier RT m/z Adduct Molecular Formula Ceramide (d36:1) _Ceramide (d36:1) 6.46_600.51_6.45_610.54 6.454 600.5126_610.5414 [M+Cl]-_[M+HCOO]- C36H71NO3 Ceramide (d40:1) _Ceramide (d40:1) 7.83_656.58_7.81_666.6 7.817 656.575_666.6037 [M+Cl]-_[M+HCOO]- C40H79NO3 Ceramide (d41:1) _Ceramide (d41:1) 8.14_670.59_8.14_680.62 8.1385 670.5907_680.6194 [M+Cl]-_[M+HCOO]- C41H81NO3 Ceramide (d42:1) 8.45_694.64 8.449 694.6354 [M+HCOO]- C42H83NO3 PC (32:1) 5.01_776.54 5.014 776.5443 [M+HCOO]- C40H78NO8P PC (34:1) 5.61_804.58 5.607 804.5758 [M+HCOO]- C42H82NO8P PC (34:2) 5.14_802.56 5.14 802.5601 [M+HCOO]- C42H80NO8P PC (34:3) 4.72_800.54 4.716 800.5442 [M+HCOO]- C40H80NO8P PC (35:2) 5.41_816.58 5.407 816.5754 [M+HCOO]- C43H82NO8P PC (36:1) 6.29_832.61 6.288 832.6071 [M+HCOO]- C44H86NO8P PC (36:2) 5.78_830.59 5.783 830.5912 [M+HCOO]- C44H84NO8P PC (36:3) 5.23_828.58 5.225 828.5754 [M+HCOO]- C44H82NO8P PC (36:4) 5.05_826.56 5.048 826.5601 [M+HCOO]- C44H80NO8P PC (p-34:1) or PC (o-34:2) 5.92_788.58 5.923 788.5798 [M+HCOO]- C42H82NO7P PC (p-34:2) or PC (o-34:3) 5.41_786.56 5.41 786.5649 [M+HCOO]- C42H80NO7P PC (p-36:4) or PC (o-36:5) 5.31_810.56 5.309 810.5649 [M+HCOO]- C44H80NO7P PC (p-38:5) or PC (o-38:6) 5.37_836.58 5.371 836.5793 [M+HCOO]- C46H82NO7P PE (36:2) 5.96_742.54 5.96 742.5389 [M-H]- C41H78NO8P PE (36:3) 5.39_740.52 5.393 740.5233 [M-H]- C41H76NO8P PE (38:4) 5.86_766.54 5.862 766.5391 [M-H]- C43H78NO8P PE (p-36:2) or PE (o-36:3) 6.29_726.54 6.295 726.544 [M-H]- C41H78NO7P PE (p-36:4) or PE (o-36:5) 5.47_722.51 5.466 722.5124 [M-H]- C41H74NO7P PI (36:1) 5.55_863.57 5.552 863.565 [M-H]- C45H85O13P PI (36:2) 5.1_861.55 5.098 861.5491 [M-H]- C45H83O13P PI (38:3) 5.42_887.56 5.424 887.5649 [M-H]- C47H85O13P PI (38:4) 5.01_885.55 5.014 885.5496 [M-H]- C47H83O13P SM (d34:1) 4.83_747.57 4.834 747.5652 [M+HCOO]- C39H79N2O6P SM (d36:1) 5.47_775.6 5.474 775.5959 [M+HCOO]- C41H83N2O6P CSH_negESI #377 9.56_862.68 9.56 862.6839 CSH_negESI #692 6.07_814.6 6.069 814.5966 0.51_128.04 0.51_128.04 0.508 128.0362 0.51_454.14 0.51_454.14 0.508 454.1423 0.52_312.1 0.52_312.1 0.522 312.0974 0.53_279.09 0.53_279.09 0.526 279.0893 0.53_307.09 0.53_307.09 0.528 307.0864 0.53_233.1 0.53_233.1 0.533 233.1041 0.53_269.09 0.53_269.09 0.534 269.0883 0.53_356.12 0.53_356.12 0.534 356.12 0.54_367.11 0.54_367.11 0.542 367.108 0.54_277.07 0.54_277.07 0.543 277.0742 0.54_189.06 0.54_189.06 0.544 189.0591 0.56_201.04 0.56_201.04 0.556 201.0401 0.56_625.34 0.56_625.34 0.558 625.335 0.56_237.09 0.56_237.09 0.559 237.0903 0.56_266.09 0.56_266.09 0.561 266.0897 0.57_187.04 0.57_187.04 0.565 187.0427 0.57_887.47 0.57_887.47 0.568 887.4668 0.57_229.09 0.57_229.09 0.57 229.0883 0.57_168.07 0.57_168.07 0.574 168.0664 0.58_466.2 0.58_466.2 0.578 466.2001 0.58_221.06 0.58_221.06 0.583 221.063 0.59_966 0.59_966 0.589 966.0007 0.6_131.07 0.6_131.07 0.596 131.0732 0.62_397.16 0.62_397.16 0.616 397.1622 0.62_209.03 0.62_209.03 0.62 209.0288 0.65_172.09 0.65_172.09 0.649 172.0882 0.67_354.24 0.67_354.24 0.669 354.2394 0.78_407.28 0.78_407.28 0.784 407.2798 0.79_209.12 0.79_209.12 0.788 209.1181 0.79_290.18 0.79_290.18 0.791 290.1764 0.8_221.15 0.8_221.15 0.804 221.1544 0.81_293.18 0.81_293.18 0.805 293.1761 0.83_256.19 0.83_256.19 0.826 256.1919 0.83_265.15 0.83_265.15 0.826 265.1483 0.86_375.24 0.86_375.24 0.855 375.2416 0.89_311.17 0.89_311.17 0.892 311.1691 1.12_421.23 1.12_421.23 1.122 421.2266 1.15_293.18 1.15_293.18 1.146 293.1792 1.16_325.18 1.16_325.18 1.162 325.1844 1.97_489.28 1.97_489.28 1.969 489.2775 2.07_416.08 2.07_416.08 2.074 416.0807 2.44_967 2.44_967 2.439 967.0036 3.16_367.25 3.16_367.25 3.164 367.254 3.18_465.3 3.18_465.3 3.182 465.3044 3.19_396.22 3.19_396.22 3.195 396.2183 3.2_479.28 3.2_479.28 3.199 479.2784 3.21_305.25 3.21_305.25 3.213 305.2512 3.26_441.2 3.26_441.2 3.257 441.2034 3.55_423.33 3.55_423.33 3.548 423.3266 3.73_501.34 3.73_501.34 3.733 501.3372 4.89_662.48 4.89_662.48 4.888 662.4766 5.41_854.57 5.41_854.57 5.414 854.5668 5.42_913.58 5.42_913.58 5.419 913.5805 5.64_1509.11 5.64_1509.11 5.642 1509.1096 5.98_450.35 5.98_450.35 5.983 450.3501 6.72_955.97 6.72_955.97 6.72 955.9713 6.72_968.01 6.72_968.01 6.721 968.0052 7.83_683.59 7.83_683.59 7.832 683.5945 8.46_684.61 8.46_684.61 8.461 684.6062 8.83_967 8.83_967 8.831 967.0036 12.9_955.97 12.9_955.97 12.902 955.9717 13.06_966 13.06_966 13.063 966.0007 13.08_119.04 13.08_119.04 13.077 119.0363 13.08_982.99 13.08_982.99 13.082 982.99 13.52_955.97 13.52_955.97 13.519 955.9715 13.58_966 13.58_966 13.585 966.0007 13.69_119.04 13.69_119.04 13.686 119.0363 METABOLITES_END #END