#METABOLOMICS WORKBENCH rpatterson@chem.ufl.edu_20150116_9254081_mwtab.txt DATATRACK_ID:203 STUDY_ID:ST000136 ANALYSIS_ID:AN000218 PROJECT_ID:PR000121 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE NIST lipidomics intralaboratory study PR:PROJECT_TYPE Lipidomics, targeted PR:PROJECT_SUMMARY Relative quantities of lipids were compared between three different human serum PR:PROJECT_SUMMARY sets and compared to the results of other laboratories. Human serum samples PR:PROJECT_SUMMARY pooled from people who had either ingested fish oil supplements, flax seed, or PR:PROJECT_SUMMARY for the last month. NIST SRM 1950 human pooled blood plasma was used for PR:PROJECT_SUMMARY control and method development. Inidvidual lipids among several classes were PR:PROJECT_SUMMARY including phosphoglycerolipids, triacylglycerides, diacylglycerides, PR:PROJECT_SUMMARY cholesterol and cholesteryl esters. PR:INSTITUTE University of Florida PR:DEPARTMENT College of Medicine, Department of pathology, immunology, and laboratory PR:LABORATORY Biomedical Mass Spectrometry Lab PR:LAST_NAME Garrett PR:FIRST_NAME Timothy PR:ADDRESS - PR:EMAIL tgarrett@ufl.edu PR:PHONE - PR:FUNDING_SOURCE National Institutes of Health #STUDY ST:STUDY_TITLE NIST lipidomics intralaboratory study ST:STUDY_TYPE Diet comparison ST:STUDY_SUMMARY Targeted lipids were quantified and compared to the quantities of other labs ST:STUDY_SUMMARY the nation. Comparisons were between pooled serum from humans who have consumed ST:STUDY_SUMMARY seed for the past month, pooled serums from humans who have consumed fish oil ST:STUDY_SUMMARY the last month, and pooled serum from humans who have not consumed either flax ST:STUDY_SUMMARY or fish oil for the past month. Pooled samples were prepared in triplicate. ST:INSTITUTE University of Florida ST:DEPARTMENT College of Medicine, Department of Pathology, Immunology, and Laboratory ST:LABORATORY Biomedical Mass Spectometry Lab ST:LAST_NAME Patterson ST:FIRST_NAME Rainey ST:ADDRESS - ST:EMAIL rpatterson@chem.ufl.edu ST:PHONE - ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 12 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SRM2378 1_A Diet:control SUBJECT_SAMPLE_FACTORS - SRM2378 1_B Diet:control SUBJECT_SAMPLE_FACTORS - SRM2378 1_C Diet:control SUBJECT_SAMPLE_FACTORS - SRM2378 3_A Diet:fish oil SUBJECT_SAMPLE_FACTORS - SRM2378 3_B Diet:fish oil SUBJECT_SAMPLE_FACTORS - SRM2378 3_C Diet:fish oil SUBJECT_SAMPLE_FACTORS - SRM2378 2_A Diet:flax seed SUBJECT_SAMPLE_FACTORS - SRM2378 2_B Diet:flax seed SUBJECT_SAMPLE_FACTORS - SRM2378 2_C Diet:flax seed SUBJECT_SAMPLE_FACTORS - SRM 1950_A Diet:QC SUBJECT_SAMPLE_FACTORS - SRM 1950_B Diet:QC SUBJECT_SAMPLE_FACTORS - SRM 1950_C Diet:QC #COLLECTION CO:COLLECTION_SUMMARY - CO:COLLECTION_PROTOCOL_ID SOP_LE_Matyash CO:COLLECTION_PROTOCOL_FILENAME SOP_LE_02_Matyash_RP_NIST.pdf CO:SAMPLE_TYPE blood CO:STORAGE_CONDITIONS -80C #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY MTBE lipid extraction SP:SAMPLEPREP_PROTOCOL_ID SOP_LE_Matyash SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_LE_02_Matyash_RP_NIST.pdf SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD MTBE SP:SAMPLE_RESUSPENSION 40 uL isopropanol SP:SAMPLE_SPIKING Internal standards listed in protocol SP:ORGAN blodo plasma #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Reverse phase CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME Waters Acquity BEH C18 (50 x 2.1mm, 1.7um) CH:METHODS_FILENAME m_lipids_AIF_pos CH:COLUMN_PRESSURE 800 bar (max) CH:COLUMN_TEMPERATURE 35 CH:FLOW_GRADIENT none CH:FLOW_RATE 0.5 mL/min CH:INJECTION_TEMPERATURE 4 C CH:SAMPLE_INJECTION 3 uL for pos mode, 10 uL for neg mode CH:SOLVENT_A 60:40 acetonitrile:water 10 mM ammonium formate, 0.1% formic acid CH:SOLVENT_B 90:8:2 isopropanol:acetonitrile:water, 10 mM ammonium formate, 0.1% formic acid CH:ANALYTICAL_TIME 20 min CH:CAPILLARY_VOLTAGE 50 C CH:RUNNING_VOLTAGE 3.5 kV CH:RANDOMIZATION_ORDER 3b,1b,1c,3c,2c,2a,2b,1a,3a #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Biomedical Mass Spectrometry Lab AN:ACQUISITION_DATE 12/16-17/2014 AN:ACQUISITION_PARAMETERS_FILE QE1_REP_34_sequence AN:SOFTWARE_VERSION Xcalibur AN:OPERATOR_NAME Rainey Patterson AN:DETECTOR_TYPE orbitrap AN:DATA_FORMAT .RAW #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 300 (+), 250 (-) MS:COLLISION_ENERGY 25 NCE MS:DRY_GAS_FLOW 30 (+), 25 (-) MS:ION_SPRAY_VOLTAGE 3.5 kV MS:MASS_ACCURACY < 2ppm MS:PRECURSOR_TYPE Dependent upon class MS:SPRAY_VOLTAGE 3.5 kV MS:DATAFORMAT .RAW MS:SCAN_RANGE_MOVERZ 120-2000 MS:SKIMMER_VOLTAGE 15 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/mL serum MS_METABOLITE_DATA_START Samples SRM2378 1_A SRM2378 1_B SRM2378 1_C SRM2378 3_A SRM2378 3_B SRM2378 3_C SRM2378 2_A SRM2378 2_B SRM2378 2_C SRM 1950_A SRM 1950_B SRM 1950_C Factors Diet:control Diet:control Diet:control Diet:fish oil Diet:fish oil Diet:fish oil Diet:flax seed Diet:flax seed Diet:flax seed Diet:QC Diet:QC Diet:QC CE 16:0 7.8000 6.0000 5.9000 6.1000 4.4000 5.1000 3.5000 4.5000 1.4000 2.1000 3.4000 3.8000 CE 16:1 2.1000 1.4000 1.0000 1.4000 1.3000 1.2000 0.6000 1.2000 1.3000 2.3000 1.6000 2.6000 CE 18:1 24.6000 26.9000 25.9000 21.4000 21.5000 24.0000 21.0000 21.0000 32.1000 19.5000 19.6000 17.9000 CE 18:2 99.6000 115.2000 95.2000 87.2000 89.8000 101.9000 88.0000 83.5000 138.1000 75.7000 7.6000 73.0000 CE 18:3 10.4000 12.4000 10.5000 12.8000 13.0000 16.4000 14.3000 12.8000 27.0000 10.1000 10.5000 10.0000 CE 20:3 1.1000 0.7000 1.9000 2.2000 1.7000 1.7000 2.1000 3.3000 1.6000 1.4000 1.8000 2.6000 CE 20:4 43.7000 55.7000 52.9000 70.7000 66.0000 70.9000 50.1000 57.2000 83.9000 52.9000 49.5000 52.6000 CE 20:5 69.9000 99.2000 102.0000 65.6000 88.9000 67.0000 60.7000 63.1000 70.4000 57.4000 68.6000 64.4000 Cer 14:0 0.0382 0.0467 0.0484 0.0424 0.0372 0.0472 0.0743 0.0846 0.2285 0.0505 0.0522 0.0521 Cer 16:0 0.5190 0.5495 0.5464 0.4774 0.4784 0.4807 0.6718 0.8061 2.2691 0.6243 0.6528 0.6626 Cer 18:0 0.1325 0.1357 0.1467 0.1496 0.1397 0.1558 0.2647 0.3417 0.9519 0.2175 0.2515 0.2199 Cer 18:1 0.0108 0.0057 0.0132 0.0081 0.0141 0.0132 0.0335 0.0387 0.1154 0.0289 0.0223 0.0203 Cer 20:0 0.2145 0.2071 0.2099 0.1981 0.2005 0.2201 0.2876 0.4043 1.2496 0.2201 0.2301 0.2290 Cer22:0 1.1399 1.2162 1.1890 1.2638 1.2393 1.3353 1.5088 2.0443 6.8206 1.1737 1.2857 1.2869 Cer 24:0 4.6562 4.5776 4.6541 4.5317 4.2353 4.9449 4.8436 6.6767 23.3430 4.1045 4.3696 4.1183 Cer 24:1 1.8677 1.9200 1.9166 1.5599 1.4947 1.5947 1.7825 2.4185 7.9343 1.7704 1.9232 1.9073 Cer 26:1 0.0688 0.0651 0.0642 0.0477 0.0484 0.0503 0.0495 0.0690 0.2200 0.0599 0.0591 0.0603 Cholesterol 433.9933 484.1341 512.4343 467.1866 453.6655 457.7739 486.2817 571.6173 866.5940 494.7487 501.2338 476.0538 DG 30:0 0.0290 0.0287 0.0337 0.0137 0.0123 0.0127 0.0062 0.0107 0.0092 0.0074 0.0077 0.0049 DG 30:1 0.0167 0.0155 0.0215 0.0116 0.0050 0.0079 0.0000 0.0021 0.0028 0.0067 0.0010 0.0023 DG 30:2 0.0448 0.0356 0.0450 0.0275 0.0246 0.0282 0.0116 0.0176 0.0163 0.0168 0.0112 0.0112 DG 32:0 0.1467 0.1174 0.1448 0.0546 0.0491 0.0539 0.0557 0.0899 0.1119 0.0609 0.0438 0.0393 DG 32:1 0.1831 0.1930 0.2034 0.1272 0.1111 0.1148 0.1152 0.1853 0.1831 0.1443 0.1168 0.0927 DG 32:2 0.1360 0.1466 0.1561 0.1002 0.0961 0.0905 0.0903 0.1517 0.1675 0.0959 0.0943 0.0745 DG 32:3 0.0370 0.0371 0.0442 0.0264 0.0241 0.0198 0.0268 0.0366 0.0337 0.0235 0.0175 0.0111 DG 34:0 0.0489 0.0384 0.0466 0.0277 0.0285 0.0292 0.0263 0.0381 0.0384 0.0275 0.0157 0.0126 DG 34:1 1.0302 0.8143 1.0277 0.7688 0.6637 0.7136 1.0172 1.6819 2.1412 0.7909 0.5983 0.5144 DG 34:2 1.3293 1.2835 1.4639 1.0581 0.9608 0.9891 1.6607 2.6895 2.6486 1.3656 1.0966 0.9659 DG 34:3 0.3326 0.3210 0.3634 0.2166 0.2167 0.2059 0.4298 0.6521 0.6696 0.3568 0.3092 0.2734 DG 34:4 0.0370 0.0290 0.0460 0.0177 0.0191 0.0140 0.0173 0.0532 0.0314 0.0240 0.0134 0.0163 DG 36:0 0.0116 0.0102 0.0105 0.0090 0.0068 0.0078 0.0044 0.0085 0.0117 0.0090 0.0045 0.0046 DG 36:1 0.1222 0.0988 0.1270 0.0955 0.0897 0.0990 0.0951 0.1526 0.1863 0.0976 0.0738 0.0649 DG 36:2 1.4946 1.2184 1.4435 1.4432 1.2850 1.4130 2.2447 3.7781 4.7785 1.5968 1.2343 1.0944 DG 36:3 2.1454 2.0228 2.3111 2.4348 2.2154 2.3249 4.3519 7.0524 7.2236 3.0203 2.3920 2.1392 DG 36:4 1.1020 1.0037 1.1450 0.9397 0.8985 0.8907 1.9253 3.0064 3.0874 1.3656 1.1209 1.0096 DG 36:5 0.3173 0.2545 0.2506 0.0825 0.0781 0.0480 0.2021 0.3489 0.3162 0.1729 0.1401 0.1125 DG 38:0 0.0500 0.0692 0.0245 0.0625 0.0670 0.0631 0.0666 0.0915 0.0829 0.0567 0.0489 0.0476 DG 38:1 0.0959 0.0617 0.0567 0.0303 0.0354 0.0282 0.0458 0.0377 0.0803 0.0398 0.0378 0.0370 DG 38:2 0.0749 0.0555 0.0727 0.0804 0.0760 0.0821 0.1159 0.1868 0.1613 0.0924 0.0748 0.0590 DG 38:3 0.0421 0.0354 0.0386 0.0438 0.0436 0.0404 0.0777 0.1101 0.0693 0.0515 0.0575 0.0473 DG 38:4 0.0309 0.0282 0.0330 0.0381 0.0343 0.0428 0.0386 0.0696 0.0784 0.0267 0.0198 0.0177 DG 38:5 0.4842 0.4643 0.4622 0.3265 0.3217 0.3256 0.4942 0.7995 0.7435 0.4786 0.3457 0.3310 DG 40:5 0.0071 0.0015 0.0022 0.0117 0.0171 0.0159 0.0207 0.0378 0.0444 0.0259 0.0191 0.0195 DG 40:6 0.0836 0.0682 0.0740 0.0549 0.0532 0.0604 0.1074 0.1573 0.1752 0.0943 0.0769 0.0701 DG 40:7 0.1146 0.1178 0.1172 0.0731 0.0592 0.0549 0.1340 0.2204 0.2097 0.0777 0.0698 0.0609 FA 12:0 0.0061 0.0133 0.0112 0.0984 0.1234 0.1186 0.0271 0.0117 0.0891 0.0111 0.0169 0.0040 FA 14:0 0.1135 0.1505 0.1778 0.3038 0.2696 0.3251 0.3029 0.3026 0.8900 0.0791 0.0992 0.0848 FA 16:) 3.5485 4.2879 4.2197 5.1614 5.2294 5.9767 6.5231 6.4639 18.9412 4.5311 5.3485 3.8140 FA 16:1 0.3309 0.3540 0.3737 0.7996 0.7591 0.8702 1.2405 1.3046 3.4726 0.6175 0.8038 0.7509 FA 18:0 3.1446 3.7174 3.3816 3.9594 4.3714 4.7147 4.4495 3.8527 12.6695 3.2629 4.2760 3.3378 FA 18:1 4.3936 4.8026 5.4576 11.4428 10.2904 11.6822 14.1109 16.0822 43.4264 8.7858 9.8414 7.4902 FA 18:2 2.6701 2.9929 3.3818 5.9046 5.7527 6.0438 7.5404 8.2450 21.5020 5.3912 5.7706 4.8405 FA 18:3 4.5577 3.9482 4.4037 6.1174 5.9991 5.8480 9.9281 11.3707 30.1507 2.5739 3.3174 2.0458 FA 20:0 0.0155 0.0188 0.0125 0.0195 0.0263 0.0252 0.0255 0.0131 0.0718 0.0063 0.0000 0.0112 FA 20:1 0.0065 0.0158 0.0148 0.0411 0.0543 0.0326 0.0540 0.0500 0.2056 0.0084 0.0000 0.0374 FA 20:2 0.0086 0.0044 0.0047 0.0385 0.0373 0.0418 0.0354 0.0450 0.1746 0.0000 0.0095 0.0212 FA 20:3 0.0018 0.0048 0.0177 0.0646 0.0558 0.0747 0.0837 0.1236 0.5199 0.0073 0.0079 0.0130 FA 20:4 1.8482 2.0449 2.1916 3.5234 3.4389 3.5949 3.7420 3.9682 10.8221 1.3469 1.2614 2.2560 FA 20:5 1.5543 1.7090 1.9205 0.1642 0.3311 0.3332 0.3879 0.3870 1.3893 0.1546 0.0630 0.0085 FA 22:1 2.6001 2.6149 2.4239 2.4269 2.0580 2.7378 2.3086 2.3807 2.5015 2.3461 2.2870 0.1627 FA 22:4 0.0039 0.0031 0.0038 0.0320 0.1086 0.0817 0.0981 0.0956 0.3591 0.0875 0.0427 0.1401 FA 22:5 0.0886 0.0846 0.1221 0.2267 0.1678 0.1319 0.2167 0.2952 0.7177 0.0963 0.0645 0.1230 FA 22:6 2.4265 2.8134 3.1342 2.2459 2.3189 2.4728 1.9692 2.0639 6.4816 0.8946 0.9642 0.7990 LPC 14:0 0.5322 0.5718 0.6074 0.4735 0.4613 0.4705 0.4060 0.4825 1.2720 0.2516 0.2515 0.2539 LPC 14:1 0.0022 0.0027 0.0024 0.0019 0.0022 0.0019 0.0012 0.0015 0.0038 0.0012 0.0015 0.0011 LPC 16:0 51.2410 55.0586 58.7578 43.4838 43.2770 42.8891 43.2953 46.1868 104.5873 36.7238 37.7537 38.6673 LPC 16:0e 0.3584 0.3603 0.4244 0.3624 0.3357 0.3389 0.3525 0.3897 0.9212 0.2903 0.2846 0.2857 LPC 16:0p 0.4732 0.4995 0.5692 0.4255 0.4061 0.4083 0.3740 0.4070 0.9838 0.3268 0.3531 0.3562 LPC 16:1 1.0740 1.1925 1.2366 0.8899 0.8535 0.8610 1.0236 1.1737 2.9656 0.9060 0.9169 0.9167 LPC 18:0 25.1360 26.0464 29.4613 23.7968 23.2255 24.1239 27.3680 28.9671 71.3944 16.7505 16.5666 16.1751 LPC 18:0e 0.0819 0.0847 0.0938 0.0936 0.0893 0.0954 0.1166 0.1225 0.3195 0.0848 0.0891 0.0872 LPC 18:1 12.8276 13.8569 16.2224 10.8470 9.4426 10.6941 9.5925 10.5103 26.4653 9.0940 8.3606 8.3205 LPC 18:2 19.3594 21.3114 22.7802 15.8222 15.7745 15.7516 11.4632 12.9046 31.0094 11.4415 11.4929 11.3178 LPC 18:3 0.3482 0.3779 0.4071 0.1722 0.1676 0.1689 0.1409 0.1598 0.4078 0.1326 0.1404 0.1348 LPC 20:1 0.1845 0.1902 0.2214 0.1745 0.1648 0.1697 0.1396 0.1484 0.3890 0.0990 0.1040 0.1020 LPC 20:3 0.7623 1.6266 0.8997 1.6917 1.5908 1.6450 1.7035 1.9274 4.8581 0.7672 1.4547 0.7902 LPC 20:4 3.0893 3.3459 3.6195 3.5423 3.3546 3.3614 2.6665 3.1029 7.4739 2.4978 2.4615 2.4721 LPC 20:5 0.9096 0.9589 1.0332 0.1765 0.1741 0.1747 0.1506 0.1651 0.4123 0.0898 0.1008 0.1007 LPC 22:4 0.0349 0.0403 0.0426 0.0570 0.0513 0.0584 0.0459 0.0511 0.1414 0.0538 0.0596 0.0603 LPC 22:5 0.3668 0.3970 0.4359 0.2037 0.1927 0.1965 0.1865 0.2077 0.5272 0.1845 0.1854 0.1872 LPC 22:6 1.4118 1.5362 1.6626 0.7243 0.6702 0.6722 0.4950 0.5381 1.4098 0.3389 0.3402 0.3415 LPE 16:0 2.5936 3.0893 3.2747 1.6090 1.6605 1.5315 1.3238 1.3468 3.2302 1.4434 1.4693 1.5260 LPE 18:0 2.1021 2.4432 2.8132 1.8322 1.9139 1.7851 2.0251 2.1419 5.0352 1.5739 1.5495 1.6719 LPE 18:1 3.7767 4.1835 4.8093 2.3238 2.3008 2.0398 1.8329 1.7872 3.5963 2.0346 2.1693 2.3515 LPE 18:2 4.7615 5.6856 6.2727 3.3284 3.5148 3.0843 2.5580 2.8816 6.3007 3.6412 3.6094 3.7333 LPE 22:1 0.5772 0.5244 0.7417 0.3670 0.3855 0.3303 0.3563 0.3846 0.8109 0.3096 0.2889 0.3032 LPE 22:6 2.2611 2.7079 2.8984 1.3674 1.3837 1.2126 0.9399 0.9933 2.0816 0.9627 0.9055 1.0093 PC 32:0 4.3421 4.9547 5.1498 3.6301 3.9236 3.6532 3.3764 3.3499 7.0434 4.0273 4.5035 4.6624 PC 32:1 4.3747 4.7636 5.0481 3.1764 3.3962 3.1430 3.8913 3.6251 7.4931 6.1411 6.4014 6.5944 PC 32:2 5.9896 6.2562 6.8122 6.2610 6.0637 5.9253 6.9873 7.4246 16.1772 5.3376 5.6525 5.7127 PC 34:0 1.5215 1.7466 1.6881 1.3520 1.5094 1.3098 1.6710 1.5443 2.9588 1.7816 2.0184 2.1245 PC 34:1 59.7066 67.0554 69.6521 47.6926 50.4799 46.3751 56.3075 55.6494 111.2494 64.7321 69.3859 74.1775 PC 34:1e 2.9753 3.1103 3.6821 2.4547 2.3003 2.3846 2.8313 3.0535 7.1743 3.3292 3.0205 3.1011 PC 34:2 86.7594 98.5888 97.7246 78.1994 85.1239 78.3120 94.1327 90.2192 179.7095 98.9038 107.2887 110.7609 PC 34:2e 4.6888 5.0949 5.6846 4.6396 4.5522 4.4987 4.6129 4.9159 11.1392 5.2014 5.1763 5.2064 PC 34:3 15.0318 15.8392 17.3083 12.9186 12.6745 12.5166 16.8166 18.1624 41.2939 16.7005 17.4475 17.9460 PC 36:0 0.2762 0.2684 0.2848 0.2742 0.2673 0.2753 0.2653 0.2988 0.6338 0.2355 0.2289 0.2253 PC 36:1 19.1123 20.5823 22.2701 16.5429 16.3568 16.3384 19.2506 20.4374 49.0949 20.9920 21.5179 21.3912 PC 36:1e/36:0p 0.0939 0.0902 0.1011 0.1068 0.0888 0.1033 0.1048 0.0988 0.3661 0.1747 0.1591 0.1434 PC 36:2 78.9757 87.8527 91.7683 73.2207 75.6988 69.4579 87.7241 86.9135 178.3034 85.5200 89.8013 92.9325 PC 36:2e/36:1p 1.3174 1.3764 1.5904 0.8520 0.8076 0.8854 0.9934 1.1404 2.8348 1.9775 1.6690 1.8426 PC 36:4 59.6265 65.1934 67.6840 63.3502 67.2130 62.7585 66.9193 67.5673 139.8233 70.6656 74.0809 76.8913 PC 36:4e/36:3p 6.2746 6.6950 7.5503 7.4201 7.4490 7.1181 7.4381 7.7638 17.6538 9.3337 10.1252 10.2145 PC 36:5 37.7222 39.7577 43.9763 15.6693 15.5377 15.6453 17.1718 18.5462 41.9176 14.6556 15.1714 15.5742 PC 38:1 0.4629 0.4682 0.5026 0.4099 0.3948 0.4143 0.3776 0.4375 1.0758 0.3497 0.3393 0.3409 PC 38:2 2.5730 2.6756 2.9235 2.4026 2.3451 2.3604 2.6227 2.9786 7.0790 2.6199 2.5593 2.5024 PC 38:3 17.1700 18.2241 20.0008 19.4119 18.9559 18.9598 29.7133 32.1083 71.9641 25.4193 26.2445 26.5158 PC 38:3e/38:2p 0.3813 0.3820 0.2893 0.3697 0.3612 0.2919 0.3866 0.4293 1.0144 0.6173 0.6233 0.6230 PC 38:4 27.9814 30.7251 32.1912 34.6026 36.3025 33.8558 43.9478 44.5145 92.5677 44.5279 49.0062 50.5298 PC 38:5 26.6723 29.1740 29.9011 14.6744 15.3021 14.4552 17.9450 18.1746 38.2377 19.3784 21.2671 21.8447 PC 38:5e/38:4p 7.5871 8.1013 8.9972 7.2239 7.2230 6.9333 7.9378 8.4992 19.3219 10.0159 10.7193 12.6407 PC 38:6 59.2705 63.0347 67.8229 44.4425 44.0542 42.9122 42.8165 45.6286 100.4443 37.1749 39.3843 40.4248 PC 40:2 0.1373 0.1391 0.1513 0.1388 0.1308 0.1392 0.0826 0.0969 0.2461 0.1010 0.0979 0.0957 PC 40:3 0.1539 0.1619 0.1752 0.1524 0.1450 0.1447 0.1382 0.1308 0.3481 0.1642 0.1687 0.1615 PC 40:4 1.3999 1.4483 1.6195 1.9868 1.8575 1.9140 2.4381 2.8245 6.9072 3.0933 3.0736 3.0510 PC 40:5 4.1913 4.5421 4.7430 3.2684 3.2996 3.1909 4.4128 4.6835 9.9860 4.9695 5.1905 5.3169 PC 40:6 21.5112 22.7102 24.7180 12.6172 12.3457 11.9309 13.9275 15.1590 34.8454 11.1915 12.2320 12.2371 PC 40:7 3.7188 3.9395 4.2488 3.0047 2.9536 2.8729 3.3174 3.6594 8.1695 3.2692 3.3881 3.4280 PC 40:8 1.3759 1.3923 1.6301 1.1223 1.0640 1.0550 0.9171 0.9970 2.2273 0.7558 0.6902 0.6701 PE 34:0 0.2558 0.3193 0.2976 0.2181 0.2720 0.2115 0.2697 0.2471 0.4247 0.3243 0.3521 0.3907 PE 34:1 2.1362 2.5974 2.5474 1.4229 1.5186 1.2142 1.2649 1.6258 3.0327 2.1796 2.1706 2.3716 PE 34:1p 1.4267 1.6088 1.8680 1.7940 1.7775 1.7131 1.4787 1.8041 4.3600 1.7377 1.7024 1.7202 PE 34:2 6.8967 7.2322 8.1111 4.5899 5.1727 4.6448 5.0727 5.3259 10.6684 6.5159 6.9265 7.3419 PE 34:2p 4.0240 4.3181 4.6393 4.9942 5.0754 4.8363 4.8015 5.4171 11.5511 4.6643 4.7881 4.9238 PE 36:0 4.4059 5.3844 5.3503 4.2538 4.7868 4.4340 4.2692 4.4094 9.1468 5.1375 4.7192 5.1345 PE 36:1 22.9924 26.9602 28.8515 17.1313 19.4601 17.0265 23.0450 23.3794 50.7511 25.4611 26.1849 27.9734 PE 36:2 16.1059 17.8229 19.0116 11.9681 12.9038 12.1193 14.7140 16.3329 36.0553 16.4087 15.3056 16.7790 PE 36:2e/36:1p 1.2030 1.1032 1.2800 1.1982 1.0685 1.0694 1.0434 1.2814 3.6391 1.4929 1.5067 1.5855 PE 36:3 5.7665 6.3643 6.9852 3.8312 4.2652 3.6746 3.8515 3.9829 8.3504 5.0100 5.3498 5.5019 PE 36:3e/36:2p 5.2495 5.4919 6.3906 6.1287 5.9549 5.9722 6.5389 8.1384 18.4283 7.1544 7.0979 5.9948 PE 36:4 3.3586 3.7965 3.7373 2.7666 2.9560 2.6927 2.4792 2.7785 5.2717 4.0426 3.9367 4.2609 PE 36:4e/36:3p 4.8546 5.1631 5.6242 6.1570 6.4772 5.9119 5.6003 6.3392 13.1625 6.3844 6.5583 6.8916 PE 36:5e/36:4p 11.7378 12.5516 13.9386 16.4209 17.1598 15.4444 12.1842 13.9681 29.5682 15.6231 16.4424 16.9811 PE 38:1 25.7092 29.5627 32.8081 20.4459 22.6896 21.2323 25.9823 28.5868 56.5530 28.6473 27.0097 27.3750 PE 38:2 25.3350 29.7483 31.6333 21.7693 24.4552 21.3080 32.6652 32.7011 71.1353 30.0041 24.2043 26.5927 PE 38:3 0.7728 0.8365 1.0468 0.8247 0.8511 0.8592 1.4681 1.8265 4.2383 1.3707 1.2949 1.3568 PE 38:4 6.8408 7.9057 7.5921 8.2274 9.5183 8.0124 9.2086 9.6645 18.6107 11.2022 12.7291 13.3154 PE 38:5e/38:4p 1.1833 1.2826 1.4887 1.4498 1.5106 1.3547 1.4044 1.5244 3.9818 2.3982 2.1595 2.3541 PE 38:6 12.4818 13.8786 15.0270 7.6619 8.0271 7.2529 6.1930 7.4691 15.5335 6.2743 6.5042 6.8288 PE 40:4 0.1089 0.1281 0.1447 0.1744 0.1642 0.1794 0.1986 0.2774 0.6273 0.3596 0.3581 0.3584 PE 40:4p 1.2131 0.8914 0.9712 1.2058 1.2890 1.2566 1.1170 1.4457 3.6873 1.7400 1.6771 1.8226 PE 40:5 0.7690 0.8558 0.8358 0.6551 0.6929 0.5786 0.8437 0.9983 2.0060 1.3186 1.2466 1.3528 PE 40:5e 5.6637 6.5310 6.9423 5.9843 6.4133 5.6945 6.2517 6.7907 14.1227 8.3810 8.3557 8.8616 PE 40:6 8.0635 8.3439 9.0069 4.1556 4.2133 4.0980 4.7992 5.7108 12.1303 3.9075 3.9538 4.1834 PE 40:6e 3.7849 4.1460 4.7225 3.0910 3.0197 2.8858 3.7762 4.5044 10.4622 4.0925 4.1989 3.9449 PE 40:7 1.0489 1.2460 1.2253 0.6627 0.7648 0.6459 0.5425 0.5899 1.2428 0.5118 0.5139 0.5445 PE 40:7e 8.5379 9.2095 9.4207 5.7681 6.1150 5.5735 5.4857 6.2224 14.5069 4.9516 4.8226 5.3743 PE 42:1 0.1948 0.1716 0.1992 0.2181 0.2007 0.2252 0.2788 0.4354 1.3135 0.1890 0.2530 0.2837 PE 42:5p 0.2155 0.1810 0.2010 0.1661 0.1650 0.1666 0.1533 0.2127 0.5888 0.2375 0.2116 0.2469 PE 42:6p 0.5028 0.5069 0.5424 0.3073 0.2794 0.2974 0.2102 0.3198 0.7592 0.1962 0.2317 0.2114 PG 34:1 3.1281 3.0617 3.9635 1.3089 1.4545 1.2785 1.3616 1.2530 2.6225 1.4346 1.4414 1.0909 PG 34:2 1.4576 1.3432 1.9343 0.5320 0.5245 0.5434 0.5098 0.7450 1.5964 0.2421 0.2155 0.4468 PG 36:1 1.4787 1.3909 1.8354 1.0616 1.1233 1.1192 1.1263 1.1279 2.9877 1.0501 1.1084 1.0279 PG 36:2 1.1303 1.1299 1.3634 0.8551 0.9068 0.8765 0.9436 1.0075 1.8927 0.8362 0.8220 0.8302 PG 36:3 0.9117 0.9940 1.2199 0.8489 0.9767 0.9228 0.9606 1.0628 2.3879 0.6865 0.6832 0.9652 PG 38:4 0.0413 0.0336 0.0444 0.0557 0.0597 0.0638 0.0674 0.0762 0.1259 0.0214 0.0019 0.0510 PG 40:6 0.0060 0.0020 0.0092 0.0050 0.0063 0.0061 0.0099 0.0182 0.0147 0.0017 0.0021 0.0204 PI 32:1 9.2541 11.4825 6.2183 6.1837 7.9137 8.4197 5.0478 9.3739 28.4324 8.3151 8.5877 11.0497 PI 34:1 2.8729 4.3386 2.0908 2.0233 2.6342 2.5489 0.9649 1.8011 5.2581 2.4834 2.5755 1.9209 PI 34:2 10.7740 11.9461 7.3985 8.7455 7.9077 7.7279 6.8158 14.0037 25.5888 5.2769 5.5771 10.7330 PI 36:1 2.0785 3.1355 1.5897 1.5515 2.0358 1.9571 0.6053 1.0108 2.9809 1.6897 1.7696 1.2867 PI 36:2 10.0019 13.7399 8.0921 6.2519 7.8641 7.7245 3.8467 6.5166 18.0228 7.3127 7.5011 6.5055 PI 36:3 2.7112 3.4436 2.2007 1.6602 2.0223 2.0183 1.1751 2.1664 6.8996 2.3943 2.4599 1.9694 PI 36:4 72.3906 90.2253 52.2827 65.2815 83.2948 87.2316 40.4109 72.5288 201.8506 45.1014 47.1263 60.4064 PI 38:2 0.1970 0.2859 0.1242 0.1145 0.1366 0.1567 0.0552 0.1108 0.4128 0.0911 0.1101 0.1076 PI 38:3 3.4649 4.8978 2.8009 2.9922 3.6253 3.6077 2.1362 3.5550 8.3151 3.1962 3.4043 2.9841 PI 38:4 28.5243 40.9209 22.3813 21.1872 26.3592 24.8567 13.5710 24.6464 61.1668 25.1449 26.5971 19.9633 PI 38:5 23.3359 28.4516 17.0378 17.8366 21.1879 21.8336 13.1223 23.8279 58.4475 13.1466 14.1214 22.0727 PI 40:4 0.1536 0.2251 0.1216 0.1537 0.2050 0.1866 0.0914 0.1596 0.3438 0.2376 0.2675 0.2210 PI 40:5 0.9396 1.3867 0.7390 0.5098 0.6359 0.6066 0.2932 0.5685 1.3805 0.7382 0.7265 0.5593 PI 40:6 2.4784 3.6531 2.0470 1.3002 1.5841 1.4573 0.7954 1.3051 3.0595 1.1545 1.2055 1.1740 PS 36:0 3.8839 1.3145 6.7587 3.8052 1.3592 1.5688 5.7768 2.7628 0.9523 2.1998 4.4885 5.2099 PS 36:2 2.9886 0.8568 2.9945 0.9190 0.5663 0.6362 2.2351 1.6965 0.5015 0.8628 1.1825 1.3513 PS 36:4 2.5277 0.7497 2.6166 1.2545 0.4474 0.5292 1.3037 1.2268 0.4577 0.4645 1.1060 1.2660 PS 38:1 340.4629 104.7214 672.0526 237.4404 98.3457 105.3244 383.0432 280.7295 86.4882 160.0960 309.7078 396.4435 PS 38:2 32.5868 11.4726 69.1587 26.7846 11.2692 10.6319 45.9195 32.3924 10.1964 22.3218 45.5302 47.7372 PS 38:3 0.3588 0.2121 1.0627 0.3515 0.1400 0.0563 0.1098 0.2998 0.0661 0.0000 0.0433 0.1305 PS 38:4 3.9718 1.1544 6.7643 1.8606 0.9387 0.9236 2.4443 1.8198 0.6269 2.1446 4.8519 3.6714 PS 38:5 1.2899 0.3911 1.1264 0.4466 0.1320 0.1775 0.3627 0.4855 0.1648 0.1140 0.1280 0.4889 PS 40:4 55.1606 0.5695 3.6528 9.9006 4.1964 4.0344 14.3490 11.3031 3.3789 7.4930 15.0152 14.3601 PS 40:5 24.4489 7.6058 54.0826 12.4724 4.7951 5.8167 16.7484 11.9194 4.4767 4.7404 6.4526 10.9178 PS 40:6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0802 0.0733 0.0229 0.4752 1.3957 0.0000 SM31:0 0.0015 0.0009 0.0021 0.0009 0.0007 0.0019 0.0027 0.0029 0.0058 0.0011 0.0005 0.0005 SM 32:0 0.3252 0.3690 0.3417 0.5820 0.6019 0.5875 0.7357 0.7447 1.4135 0.6192 0.6072 0.6201 SM 32:2 0.4046 0.4443 0.4904 0.5007 0.4613 0.4736 0.6905 0.7341 1.5520 0.3660 0.3546 0.3470 SM 33:0 0.0393 0.0472 0.0507 0.0423 0.0397 0.0394 0.0556 0.0603 0.1220 0.0315 0.0334 0.0304 SM 33:1 4.8416 4.9874 5.4668 4.5213 4.3437 4.4718 7.0193 7.7824 15.7224 4.8624 4.6191 4.7070 SM 34:0 3.9001 4.0699 4.4770 3.6632 3.7302 3.7191 4.0935 4.1386 8.0455 4.0256 4.1072 4.0854 SM 34:1 40.9629 45.9441 45.5872 36.1370 38.8016 36.7186 48.2184 47.1357 84.3939 47.3282 47.6756 49.2802 SM 34:2 15.5549 16.2985 17.9747 14.6889 14.0999 14.2237 20.9092 22.4015 45.2074 17.2811 15.9335 15.6825 SM 35:0 0.0444 0.0447 0.0498 0.0484 0.0412 0.0391 0.0683 0.0650 0.1102 0.0509 0.0486 0.0508 SM 36:0 0.6848 0.7240 0.8130 0.6901 0.6635 0.6776 1.2816 1.4024 3.0084 1.2011 1.1094 1.1015 SM 36:1 8.8573 9.9025 10.1946 8.1852 8.5061 8.2293 12.7059 12.8115 24.2432 11.4508 11.2157 11.5546 SM 36:2 4.2804 4.6951 4.8281 3.9581 4.1234 3.8587 6.8974 6.9024 12.6073 5.9935 5.7525 5.8956 SM 36:3 1.0884 1.1351 1.1854 1.1605 1.1904 1.1227 2.3094 2.4806 4.8174 2.5779 2.4203 2.6685 SM 37:1 1.0734 0.9559 1.2948 0.9777 0.9287 0.9893 1.8761 2.0365 4.4163 1.1407 1.0197 1.0197 SM 38:0 0.3237 0.2984 0.3490 0.2965 0.2553 0.2910 0.5142 0.6008 1.5411 0.3496 0.3347 0.3138 SM 38:1 10.4486 11.0248 12.0567 9.2731 9.1804 9.4739 13.9677 15.2835 32.0895 9.7232 9.3407 9.0119 SM 38:2 2.8606 3.1656 3.2767 2.5512 2.6543 2.5224 3.9246 3.8544 7.3130 3.1840 3.1571 3.2433 SM 38:3 0.0874 0.1058 0.0692 0.1007 0.1088 0.1050 0.2045 0.1896 0.3816 0.2308 0.2268 0.2375 SM 39:1 4.4530 3.5455 4.1847 3.2939 2.8993 3.2069 5.7577 6.7445 15.9272 3.7617 3.3772 3.2727 SM 39:2 0.4913 0.5122 0.5843 0.4633 0.4269 0.4625 0.9467 1.0481 2.2540 0.5701 0.4183 0.3828 SM 40:0 0.3574 0.3754 0.3937 0.3497 0.3064 0.3467 0.6171 0.7743 1.8995 0.4297 0.3632 0.3716 SM 40:1 21.6588 22.4564 23.8308 21.7600 21.7565 22.5563 30.7429 34.3886 72.2027 22.8181 20.4499 19.2580 SM 40:2 11.5759 11.8118 13.0419 12.1668 14.7229 11.9257 16.0035 17.8221 36.1824 12.0067 10.7018 10.1232 SM 40:3 0.7636 0.8330 0.8641 0.7378 0.7676 0.7065 1.0939 1.0680 2.0149 1.2570 1.2562 1.3442 SM 41:1 6.8950 7.0005 8.0387 6.6692 6.5387 6.8141 9.9711 12.3403 29.3902 7.5733 6.3000 6.1258 SM 41:2 7.9372 6.8977 7.8947 5.8716 5.2628 5.7614 8.7841 10.1486 23.6676 6.9161 6.5764 6.4798 SM 42:1 14.1020 14.8028 15.4465 13.9024 13.2288 14.4300 17.6393 21.7690 50.2053 14.0666 12.2201 12.1067 SM 42:2 42.1273 42.8139 46.0382 33.4469 32.3766 33.6089 39.8958 45.1804 95.6079 41.0613 38.5420 38.4608 SM 42:3 16.3053 17.2349 18.5814 13.1426 12.7914 13.0180 15.6408 16.6784 33.9803 18.6231 16.5669 16.1174 SM 43:1 0.6592 0.6332 0.6755 0.5347 0.5012 0.5500 0.8066 1.0107 2.4229 0.5487 0.5225 0.5144 SM 43:2 1.1859 1.1966 1.3058 0.9824 0.9319 0.9888 1.3381 1.5800 3.6778 1.1033 1.0156 0.9970 SM 44:1 0.0877 0.0768 0.0801 0.0553 0.0613 0.0752 0.0647 0.0794 0.2548 0.0698 0.0710 0.0668 SM 44:2 0.2587 0.2654 0.2809 0.1844 0.1801 0.1867 0.2055 0.2609 0.6057 0.2204 0.2098 0.2084 SM 44:3 0.2795 0.2904 0.3220 0.1963 0.1792 0.2108 0.2108 0.2359 0.4681 0.2900 0.2629 0.2664 TG 48:1 32.5769 34.3420 33.1550 19.2162 20.5627 19.0327 14.4672 16.9313 14.8929 21.0160 21.8935 22.1885 TG 48:2 36.8394 37.3859 36.2295 24.9296 26.0002 26.0603 22.4021 26.5605 25.8134 28.1301 28.1217 27.7486 TG 50:0 19.2882 19.7294 18.4435 9.7781 10.0674 9.7392 6.8021 7.6272 7.9484 12.8687 12.3391 12.4117 TG 50:1 63.1258 68.5563 65.1359 41.8067 45.1426 41.2621 44.6938 53.4696 46.3815 58.6429 57.8304 58.7934 TG 50:2 78.9455 82.5328 79.7166 53.6139 56.8854 53.1866 68.1079 80.4025 70.9068 80.5882 84.5833 85.0904 TG 50:3 48.9917 49.5351 47.7701 34.7811 36.5955 36.0188 53.2722 62.9097 58.6787 56.0074 56.4218 55.7005 TG 50:4 24.7795 22.8401 21.8704 14.3227 13.7702 15.4701 21.6062 25.0074 30.2219 20.7183 18.8444 19.1508 TG 52:0 4.1683 3.5702 3.4580 3.2567 2.9704 3.5343 1.7060 1.6990 2.1518 3.3603 3.0097 3.1966 TG 52:1 43.3451 45.7171 42.6054 33.8864 35.2839 33.1826 33.6338 37.2830 37.4840 43.1948 41.7350 41.6442 TG 52:2 102.6570 111.6776 104.8127 100.6088 109.8379 101.6412 146.3372 174.9595 156.4261 139.3813 139.2225 140.4557 TG 52:3 120.4146 128.0073 120.4603 117.5200 126.0608 116.0529 180.3269 212.5333 185.8299 165.2021 172.3724 173.1073 TG 52:4 86.0234 87.7959 84.6733 78.8008 81.1253 80.1225 135.8415 161.0432 146.0828 119.3314 119.8019 120.3788 TG 52:5 39.7697 36.9381 34.9987 23.6753 22.7743 25.4898 46.5748 54.4945 63.7840 39.0428 36.3908 36.7152 TG 54:0 0.8692 0.6888 0.6881 0.8203 0.7301 0.8712 0.3707 0.3353 0.4059 0.6338 0.5384 0.2076 TG 54:1 7.0138 6.0870 5.8025 6.9012 6.3031 7.6168 4.1154 4.1344 5.4552 5.9159 5.3439 5.6892 TG 54:2 31.0718 31.9587 29.7239 33.2906 34.2636 32.8038 35.5564 39.2550 40.9352 36.1068 34.8795 34.8354 TG 54:3 38.1175 40.9043 38.6910 39.3011 42.8339 39.7750 50.9151 59.9829 55.0194 51.1568 50.8723 51.6562 TG 54:4 48.7268 49.6284 47.3668 46.9636 49.5028 46.8620 64.0917 74.7756 67.3928 64.4091 65.7148 66.5597 TG 54:5 44.5875 45.4089 44.5212 36.3548 38.0404 36.6600 57.1291 66.6934 60.5314 55.2646 56.2433 56.8467 TG 54:6 44.6083 42.5784 40.3801 23.4495 22.8272 25.1532 43.0506 50.0427 56.0651 38.2374 36.0230 36.5013 TG 56:4 2.7899 2.7899 2.6184 3.1524 3.2571 3.3228 3.5783 4.0309 4.2574 4.0778 3.9529 3.9488 TG 56:5 6.7319 6.3642 6.1891 8.1872 8.1405 8.4940 11.0018 12.3353 13.2310 12.5312 11.8845 8.8946 TG 56:6 9.3409 9.4675 9.0998 7.7449 8.1316 7.7616 11.1908 14.0171 11.9983 13.4806 13.9701 13.9787 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type CE 16:0 SECIM_ID CE 16:1 SECIM_ID CE 18:1 SECIM_ID CE 18:2 SECIM_ID CE 18:3 SECIM_ID CE 20:3 SECIM_ID CE 20:4 SECIM_ID CE 20:5 SECIM_ID Cer 14:0 SECIM_ID Cer 16:0 SECIM_ID Cer 18:0 SECIM_ID Cer 18:1 SECIM_ID Cer 20:0 SECIM_ID Cer22:0 SECIM_ID Cer 24:0 SECIM_ID Cer 24:1 SECIM_ID Cer 26:1 SECIM_ID Cholesterol SECIM_ID DG 30:0 SECIM_ID DG 30:1 SECIM_ID DG 30:2 SECIM_ID DG 32:0 SECIM_ID DG 32:1 SECIM_ID DG 32:2 SECIM_ID DG 32:3 SECIM_ID DG 34:0 SECIM_ID DG 34:1 SECIM_ID DG 34:2 SECIM_ID DG 34:3 SECIM_ID DG 34:4 SECIM_ID DG 36:0 SECIM_ID DG 36:1 SECIM_ID DG 36:2 SECIM_ID DG 36:3 SECIM_ID DG 36:4 SECIM_ID DG 36:5 SECIM_ID DG 38:0 SECIM_ID DG 38:1 SECIM_ID DG 38:2 SECIM_ID DG 38:3 SECIM_ID DG 38:4 SECIM_ID DG 38:5 SECIM_ID DG 40:5 SECIM_ID DG 40:6 SECIM_ID DG 40:7 SECIM_ID FA 12:0 SECIM_ID FA 14:0 SECIM_ID FA 16:) SECIM_ID FA 16:1 SECIM_ID FA 18:0 SECIM_ID FA 18:1 SECIM_ID FA 18:2 SECIM_ID FA 18:3 SECIM_ID FA 20:0 SECIM_ID FA 20:1 SECIM_ID FA 20:2 SECIM_ID FA 20:3 SECIM_ID FA 20:4 SECIM_ID FA 20:5 SECIM_ID FA 22:1 SECIM_ID FA 22:4 SECIM_ID FA 22:5 SECIM_ID FA 22:6 SECIM_ID LPC 14:0 SECIM_ID LPC 14:1 SECIM_ID LPC 16:0 SECIM_ID LPC 16:0e SECIM_ID LPC 16:0p SECIM_ID LPC 16:1 SECIM_ID LPC 18:0 SECIM_ID LPC 18:0e SECIM_ID LPC 18:1 SECIM_ID LPC 18:2 SECIM_ID LPC 18:3 SECIM_ID LPC 20:1 SECIM_ID LPC 20:3 SECIM_ID LPC 20:4 SECIM_ID LPC 20:5 SECIM_ID LPC 22:4 SECIM_ID LPC 22:5 SECIM_ID LPC 22:6 SECIM_ID LPE 16:0 SECIM_ID LPE 18:0 SECIM_ID LPE 18:1 SECIM_ID LPE 18:2 SECIM_ID LPE 22:1 SECIM_ID LPE 22:6 SECIM_ID PC 32:0 SECIM_ID PC 32:1 SECIM_ID PC 32:2 SECIM_ID PC 34:0 SECIM_ID PC 34:1 SECIM_ID PC 34:1e SECIM_ID PC 34:2 SECIM_ID PC 34:2e SECIM_ID PC 34:3 SECIM_ID PC 36:0 SECIM_ID PC 36:1 SECIM_ID PC 36:1e/36:0p SECIM_ID PC 36:2 SECIM_ID PC 36:2e/36:1p SECIM_ID PC 36:4 SECIM_ID PC 36:4e/36:3p SECIM_ID PC 36:5 SECIM_ID PC 38:1 SECIM_ID PC 38:2 SECIM_ID PC 38:3 SECIM_ID PC 38:3e/38:2p SECIM_ID PC 38:4 SECIM_ID PC 38:5 SECIM_ID PC 38:5e/38:4p SECIM_ID PC 38:6 SECIM_ID PC 40:2 SECIM_ID PC 40:3 SECIM_ID PC 40:4 SECIM_ID PC 40:5 SECIM_ID PC 40:6 SECIM_ID PC 40:7 SECIM_ID PC 40:8 SECIM_ID PE 34:0 SECIM_ID PE 34:1 SECIM_ID PE 34:1p SECIM_ID PE 34:2 SECIM_ID PE 34:2p SECIM_ID PE 36:0 SECIM_ID PE 36:1 SECIM_ID PE 36:2 SECIM_ID PE 36:2e/36:1p SECIM_ID PE 36:3 SECIM_ID PE 36:3e/36:2p SECIM_ID PE 36:4 SECIM_ID PE 36:4e/36:3p SECIM_ID PE 36:5e/36:4p SECIM_ID PE 38:1 SECIM_ID PE 38:2 SECIM_ID PE 38:3 SECIM_ID PE 38:4 SECIM_ID PE 38:5e/38:4p SECIM_ID PE 38:6 SECIM_ID PE 40:4 SECIM_ID PE 40:4p SECIM_ID PE 40:5 SECIM_ID PE 40:5e SECIM_ID PE 40:6 SECIM_ID PE 40:6e SECIM_ID PE 40:7 SECIM_ID PE 40:7e SECIM_ID PE 42:1 SECIM_ID PE 42:5p SECIM_ID PE 42:6p SECIM_ID PG 34:1 SECIM_ID PG 34:2 SECIM_ID PG 36:1 SECIM_ID PG 36:2 SECIM_ID PG 36:3 SECIM_ID PG 38:4 SECIM_ID PG 40:6 SECIM_ID PI 32:1 SECIM_ID PI 34:1 SECIM_ID PI 34:2 SECIM_ID PI 36:1 SECIM_ID PI 36:2 SECIM_ID PI 36:3 SECIM_ID PI 36:4 SECIM_ID PI 38:2 SECIM_ID PI 38:3 SECIM_ID PI 38:4 SECIM_ID PI 38:5 SECIM_ID PI 40:4 SECIM_ID PI 40:5 SECIM_ID PI 40:6 SECIM_ID PS 36:0 SECIM_ID PS 36:2 SECIM_ID PS 36:4 SECIM_ID PS 38:1 SECIM_ID PS 38:2 SECIM_ID PS 38:3 SECIM_ID PS 38:4 SECIM_ID PS 38:5 SECIM_ID PS 40:4 SECIM_ID PS 40:5 SECIM_ID PS 40:6 SECIM_ID SM31:0 SECIM_ID SM 32:0 SECIM_ID SM 32:2 SECIM_ID SM 33:0 SECIM_ID SM 33:1 SECIM_ID SM 34:0 SECIM_ID SM 34:1 SECIM_ID SM 34:2 SECIM_ID SM 35:0 SECIM_ID SM 36:0 SECIM_ID SM 36:1 SECIM_ID SM 36:2 SECIM_ID SM 36:3 SECIM_ID SM 37:1 SECIM_ID SM 38:0 SECIM_ID SM 38:1 SECIM_ID SM 38:2 SECIM_ID SM 38:3 SECIM_ID SM 39:1 SECIM_ID SM 39:2 SECIM_ID SM 40:0 SECIM_ID SM 40:1 SECIM_ID SM 40:2 SECIM_ID SM 40:3 SECIM_ID SM 41:1 SECIM_ID SM 41:2 SECIM_ID SM 42:1 SECIM_ID SM 42:2 SECIM_ID SM 42:3 SECIM_ID SM 43:1 SECIM_ID SM 43:2 SECIM_ID SM 44:1 SECIM_ID SM 44:2 SECIM_ID SM 44:3 SECIM_ID TG 48:1 SECIM_ID TG 48:2 SECIM_ID TG 50:0 SECIM_ID TG 50:1 SECIM_ID TG 50:2 SECIM_ID TG 50:3 SECIM_ID TG 50:4 SECIM_ID TG 52:0 SECIM_ID TG 52:1 SECIM_ID TG 52:2 SECIM_ID TG 52:3 SECIM_ID TG 52:4 SECIM_ID TG 52:5 SECIM_ID TG 54:0 SECIM_ID TG 54:1 SECIM_ID TG 54:2 SECIM_ID TG 54:3 SECIM_ID TG 54:4 SECIM_ID TG 54:5 SECIM_ID TG 54:6 SECIM_ID TG 56:4 SECIM_ID TG 56:5 SECIM_ID TG 56:6 SECIM_ID METABOLITES_END #END