#METABOLOMICS WORKBENCH jravilap_20230210_080307 DATATRACK_ID:3733 STUDY_ID:ST002472 ANALYSIS_ID:AN004038 PROJECT_ID:PR001596 VERSION 1 CREATED_ON February 10, 2023, 9:57 am #PROJECT PR:PROJECT_TITLE Linking bacterial metabolites to disease-associated microbes to uncover PR:PROJECT_TITLE mechanisms of host-microbial interactions in intestinal inflammation PR:PROJECT_TYPE Metabolomic profiling of human fecal and plasma samples and bacterial strains PR:PROJECT_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune PR:PROJECT_SUMMARY diseases requires the identification of microbial molecular effectors and their PR:PROJECT_SUMMARY link to host pathophysiology. Here, we present a framework to identify and PR:PROJECT_SUMMARY characterize novel microbial metabolites in patient samples and to directly link PR:PROJECT_SUMMARY their production to disease-associated microbes. We applied this approach to PR:PROJECT_SUMMARY investigate the spectrum of disease severity and treatment response in PR:PROJECT_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles PR:PROJECT_SUMMARY combined with paired plasma profiles. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Xavier PR:FIRST_NAME Ramnik PR:ADDRESS 415 Main Street PR:EMAIL rxavier@broadinstitute.org PR:PHONE 6177147080 PR:CONTRIBUTORS Melanie Schirmer, Martin Strazar, Julian Avila-Pacheco, Daniel F. Rojas-Tapias, PR:CONTRIBUTORS Eric Brown, Emily Temple, Subra Kugathasan, Zach Costliow, Hera Vlamakis, Jeff PR:CONTRIBUTORS Hyams, Lee Denson, Clary B. Clish, Ramnik J. Xavier #STUDY ST:STUDY_TITLE Linking bacterial metabolites to disease-associated microbes to uncover ST:STUDY_TITLE mechanisms of host-microbial interactions in intestinal inflammation. ST:STUDY_TITLE Veillonella parvula cell and media profiling ST:STUDY_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune ST:STUDY_SUMMARY diseases requires the identification of microbial molecular effectors and their ST:STUDY_SUMMARY link to host pathophysiology. Here, we present a framework to identify and ST:STUDY_SUMMARY characterize novel microbial metabolites in patient samples and to directly link ST:STUDY_SUMMARY their production to disease-associated microbes. We applied this approach to ST:STUDY_SUMMARY investigate the spectrum of disease severity and treatment response in ST:STUDY_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles ST:STUDY_SUMMARY combined with paired plasma profiles. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Xavier ST:FIRST_NAME Ramnik ST:ADDRESS 415 Main Street ST:EMAIL rxavier@broadinstitute.org ST:PHONE 617717084 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Veillonella parvula SU:TAXONOMY_ID 29466 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - L_C1 Matrix:Cell | Sample Type:Experiment | Tretment:Lactate Injection Order=37; RAW_FILE_NAME=0028_XAV_VparvulaStool_CP-L_C1.raw RAW_FILE_NAME=0028_XAV_VparvulaStool_HP-L_C1.raw SUBJECT_SAMPLE_FACTORS - L_C2 Matrix:Cell | Sample Type:Experiment | Tretment:Lactate Injection Order=39; RAW_FILE_NAME=0030_XAV_VparvulaStool_CP-L_C2.raw RAW_FILE_NAME=0030_XAV_VparvulaStool_HP-L_C2.raw SUBJECT_SAMPLE_FACTORS - L_C3 Matrix:Cell | Sample Type:Experiment | Tretment:Lactate Injection Order=35; RAW_FILE_NAME=0026_XAV_VparvulaStool_CP-L_C3.raw RAW_FILE_NAME=0026_XAV_VparvulaStool_HP-L_C3.raw SUBJECT_SAMPLE_FACTORS - N_C1 Matrix:Cell | Sample Type:Experiment | Tretment:Nitrate Injection Order=38; RAW_FILE_NAME=0029_XAV_VparvulaStool_CP-N_C1.raw RAW_FILE_NAME=0029_XAV_VparvulaStool_HP-N_C1.raw SUBJECT_SAMPLE_FACTORS - N_C2 Matrix:Cell | Sample Type:Experiment | Tretment:Nitrate Injection Order=40; RAW_FILE_NAME=0031_XAV_VparvulaStool_CP-N_C2.raw RAW_FILE_NAME=0031_XAV_VparvulaStool_HP-N_C2.raw SUBJECT_SAMPLE_FACTORS - N_C3 Matrix:Cell | Sample Type:Experiment | Tretment:Nitrate Injection Order=33; RAW_FILE_NAME=0024_XAV_VparvulaStool_CP-N_C3.raw RAW_FILE_NAME=0024_XAV_VparvulaStool_HP-N_C3.raw SUBJECT_SAMPLE_FACTORS - LN_C1 Matrix:Cell | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=41; RAW_FILE_NAME=0032_XAV_VparvulaStool_CP-LN_C1.raw RAW_FILE_NAME=0032_XAV_VparvulaStool_HP-LN_C1.raw SUBJECT_SAMPLE_FACTORS - LN_C2 Matrix:Cell | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=34; RAW_FILE_NAME=0025_XAV_VparvulaStool_CP-LN_C2.raw RAW_FILE_NAME=0025_XAV_VparvulaStool_HP-LN_C2.raw SUBJECT_SAMPLE_FACTORS - LN_C3 Matrix:Cell | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=36; RAW_FILE_NAME=0027_XAV_VparvulaStool_CP-LN_C3.raw RAW_FILE_NAME=0027_XAV_VparvulaStool_HP-LN_C3.raw SUBJECT_SAMPLE_FACTORS - L_SM1 Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate Injection Order=14; RAW_FILE_NAME=0010_XAV_VparvulaStool_CP-L_SM1.raw RAW_FILE_NAME=0010_XAV_VparvulaStool_HP-L_SM1.raw SUBJECT_SAMPLE_FACTORS - L_SM2 Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate Injection Order=13; RAW_FILE_NAME=0009_XAV_VparvulaStool_CP-L_SM2.raw RAW_FILE_NAME=0009_XAV_VparvulaStool_HP-L_SM2.raw SUBJECT_SAMPLE_FACTORS - L_SM3 Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate Injection Order=15; RAW_FILE_NAME=0011_XAV_VparvulaStool_CP-L_SM3.raw RAW_FILE_NAME=0011_XAV_VparvulaStool_HP-L_SM3.raw SUBJECT_SAMPLE_FACTORS - N_SM1 Matrix:Spent Media | Sample Type:Experiment | Tretment:Nitrate Injection Order=6; RAW_FILE_NAME=0002_XAV_VparvulaStool_CP-N_SM1.raw RAW_FILE_NAME=0002_XAV_VparvulaStool_HP-N_SM1.raw SUBJECT_SAMPLE_FACTORS - N_SM2 Matrix:Spent Media | Sample Type:Experiment | Tretment:Nitrate Injection Order=21; RAW_FILE_NAME=0017_XAV_VparvulaStool_CP-N_SM2.raw RAW_FILE_NAME=0017_XAV_VparvulaStool_HP-N_SM2.raw SUBJECT_SAMPLE_FACTORS - N_SM3 Matrix:Spent Media | Sample Type:Experiment | Tretment:Nitrate Injection Order=19; RAW_FILE_NAME=0015_XAV_VparvulaStool_CP-N_SM3.raw RAW_FILE_NAME=0015_XAV_VparvulaStool_HP-N_SM3.raw SUBJECT_SAMPLE_FACTORS - LN_SM1 Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=9; RAW_FILE_NAME=0005_XAV_VparvulaStool_CP-LN_SM1.raw RAW_FILE_NAME=0005_XAV_VparvulaStool_HP-LN_SM1.raw SUBJECT_SAMPLE_FACTORS - LN_SM2 Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=10; RAW_FILE_NAME=0006_XAV_VparvulaStool_CP-LN_SM2.raw RAW_FILE_NAME=0006_XAV_VparvulaStool_HP-LN_SM2.raw SUBJECT_SAMPLE_FACTORS - LN_SM3 Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=16; RAW_FILE_NAME=0012_XAV_VparvulaStool_CP-LN_SM3.raw RAW_FILE_NAME=0012_XAV_VparvulaStool_HP-LN_SM3.raw SUBJECT_SAMPLE_FACTORS - L_UM1 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate Injection Order=11; RAW_FILE_NAME=0007_XAV_VparvulaStool_CP-L_UM1.raw RAW_FILE_NAME=0007_XAV_VparvulaStool_HP-L_UM1.raw SUBJECT_SAMPLE_FACTORS - L_UM2 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate Injection Order=18; RAW_FILE_NAME=0014_XAV_VparvulaStool_CP-L_UM2.raw RAW_FILE_NAME=0014_XAV_VparvulaStool_HP-L_UM2.raw SUBJECT_SAMPLE_FACTORS - L_UM3 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate Injection Order=5; RAW_FILE_NAME=0001_XAV_VparvulaStool_CP-L_UM3.raw RAW_FILE_NAME=0001_XAV_VparvulaStool_HP-L_UM3.raw SUBJECT_SAMPLE_FACTORS - N_UM1 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Nitrate Injection Order=20; RAW_FILE_NAME=0016_XAV_VparvulaStool_CP-N_UM1.raw RAW_FILE_NAME=0016_XAV_VparvulaStool_HP-N_UM1.raw SUBJECT_SAMPLE_FACTORS - N_UM2 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Nitrate Injection Order=22; RAW_FILE_NAME=0018_XAV_VparvulaStool_CP-N_UM2.raw RAW_FILE_NAME=0018_XAV_VparvulaStool_HP-N_UM2.raw SUBJECT_SAMPLE_FACTORS - N_UM3 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Nitrate Injection Order=7; RAW_FILE_NAME=0003_XAV_VparvulaStool_CP-N_UM3.raw RAW_FILE_NAME=0003_XAV_VparvulaStool_HP-N_UM3.raw SUBJECT_SAMPLE_FACTORS - LN_UM1 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=12; RAW_FILE_NAME=0008_XAV_VparvulaStool_CP-LN_UM1.raw RAW_FILE_NAME=0008_XAV_VparvulaStool_HP-LN_UM1.raw SUBJECT_SAMPLE_FACTORS - LN_UM2 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=8; RAW_FILE_NAME=0004_XAV_VparvulaStool_CP-LN_UM2.raw RAW_FILE_NAME=0004_XAV_VparvulaStool_HP-LN_UM2.raw SUBJECT_SAMPLE_FACTORS - LN_UM3 Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Injection Order=17; RAW_FILE_NAME=0013_XAV_VparvulaStool_CP-LN_UM3.raw RAW_FILE_NAME=0013_XAV_VparvulaStool_HP-LN_UM3.raw SUBJECT_SAMPLE_FACTORS - C_100 Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0035_XAV_VparvulaStool_CP-C_100.raw RAW_FILE_NAME=0035_XAV_VparvulaStool_HP-C_100.raw SUBJECT_SAMPLE_FACTORS - C_20 Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0034_XAV_VparvulaStool_CP-C_20.raw RAW_FILE_NAME=0034_XAV_VparvulaStool_HP-C_20.raw SUBJECT_SAMPLE_FACTORS - C_40 Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0037_XAV_VparvulaStool_CP-C_40.raw RAW_FILE_NAME=0037_XAV_VparvulaStool_HP-C_40.raw SUBJECT_SAMPLE_FACTORS - C_60 Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0036_XAV_VparvulaStool_CP-C_60.raw RAW_FILE_NAME=0036_XAV_VparvulaStool_HP-C_60.raw SUBJECT_SAMPLE_FACTORS - C_80 Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0033_XAV_VparvulaStool_CP-C_80.raw RAW_FILE_NAME=0033_XAV_VparvulaStool_HP-C_80.raw SUBJECT_SAMPLE_FACTORS - SM_100 Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0021_XAV_VparvulaStool_CP-SM_100.raw RAW_FILE_NAME=0021_XAV_VparvulaStool_HP-SM_100.raw SUBJECT_SAMPLE_FACTORS - SM_20 Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0020_XAV_VparvulaStool_CP-SM_20.raw RAW_FILE_NAME=0020_XAV_VparvulaStool_HP-SM_20.raw SUBJECT_SAMPLE_FACTORS - SM_40 Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0023_XAV_VparvulaStool_CP-SM_40.raw RAW_FILE_NAME=0023_XAV_VparvulaStool_HP-SM_40.raw SUBJECT_SAMPLE_FACTORS - SM_60 Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0022_XAV_VparvulaStool_CP-SM_60.raw RAW_FILE_NAME=0022_XAV_VparvulaStool_HP-SM_60.raw SUBJECT_SAMPLE_FACTORS - SM_80 Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Injection Order=-; RAW_FILE_NAME=0019_XAV_VparvulaStool_CP-SM_80.raw RAW_FILE_NAME=0019_XAV_VparvulaStool_HP-SM_80.raw #COLLECTION CO:COLLECTION_SUMMARY The strain Veillonella parvula SKV38 xdh::cat*. Briefly, V. parvula was grown on CO:COLLECTION_SUMMARY SK agar (composition: yeast extract 10 gL-1, casitone 10 gL-1, NaCl 2 gL-1, CO:COLLECTION_SUMMARY K2HPO4 0.4 gL-1) supplemented with either DL-lactate (50 mM lactate), potassium CO:COLLECTION_SUMMARY nitrate (40 mM KNO3), or both, incubated under anaerobic conditions at 37ºC CO:COLLECTION_SUMMARY overnight and then inoculated into the respective liquid media in biological CO:COLLECTION_SUMMARY triplicates. Cells and supernatants were harvested at mid-exponential phase CO:COLLECTION_SUMMARY (OD600=0.3), after centrifugation at 10,000g for 5 min. Both cell pellets and CO:COLLECTION_SUMMARY resulting supernatants were stored at -80C until processing for metabolite CO:COLLECTION_SUMMARY extraction and metabolomic analysis. A titration of cell pools and media pools CO:COLLECTION_SUMMARY was conducted (10,20,40,60,80,100%) and used to filter the data based on the CO:COLLECTION_SUMMARY correlation of the abundance of detected features with CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY The strain was first streaked on an agar plate with SK media (composition: yeast TR:TREATMENT_SUMMARY extract 10 gL-1, casitone 10 gL-1, NaCl 2 gL-1, K2HPO4 0.4 gL-1) supplemented TR:TREATMENT_SUMMARY with 50 mM lactate and 40 mM KNO3 (SKLN medium) and antibiotics if required. TR:TREATMENT_SUMMARY From this agar plate, a single colony was selected and inoculated in 5mL SKLN TR:TREATMENT_SUMMARY media and grown for 24 hours. Next, overnight cells from this inoculum were TR:TREATMENT_SUMMARY grown using a 1/50 inoculum of the overnight culture, on either SK, SK + 50 mM TR:TREATMENT_SUMMARY lactate (SKL), SK + 40 mM nitrate (SKN), and SKLN. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Bacterial metabolites were profiled using the HILIC-pos and C8-pos methods for SP:SAMPLEPREP_SUMMARY mapping Veillonella metabolites present in human stool. Bacterial samples were SP:SAMPLEPREP_SUMMARY prepared as follows: mid-exponential Veillonella cultures (OD600 = 0.3-0.4) were SP:SAMPLEPREP_SUMMARY harvested by centrifugation at 20,000g at 4°C for 1 minute, supernatants (spent SP:SAMPLEPREP_SUMMARY media) were aliquoted, while cell pellets were resuspended in ice-cold PBS. SP:SAMPLEPREP_SUMMARY Cells were then spun twice at 20,000g for 1 minute and all PBS supernatant SP:SAMPLEPREP_SUMMARY removed and discarded. Cell pellet weights were estimated and all the samples SP:SAMPLEPREP_SUMMARY harvested were stored at -80°C until metabolite profiling was conducted. For SP:SAMPLEPREP_SUMMARY cells profiled in the C8-pos, cell pellets were resuspended in 20 µL of H2O and SP:SAMPLEPREP_SUMMARY metabolites extracted using 380 µL of isopropanol containing SP:SAMPLEPREP_SUMMARY 1,2-didodecanoyl-sn-glycero-3-phosphocholine (Avanti Polar Lipids; Alabaster, SP:SAMPLEPREP_SUMMARY AL), 10 ul of media was extracted using 190 µL of isopropanol containing SP:SAMPLEPREP_SUMMARY internal standards. Extracts were incubated at room temperature in the dark SP:SAMPLEPREP_SUMMARY before centrifugation (10 min, 9,000 x g, Room Temperature). For cells profiled SP:SAMPLEPREP_SUMMARY in the HILIC-pos mode, cell pellets were resuspended in 20 µL of H2O and SP:SAMPLEPREP_SUMMARY metabolites extracted using180 µL HILIC extraction solution with internal SP:SAMPLEPREP_SUMMARY standards (valine-d8, Sigma-Aldrich; St. Louis, MO; and phenylalanine-d8, SP:SAMPLEPREP_SUMMARY Cambridge Isotope Laboratories; Andover, MA), while 10 µL of media was SP:SAMPLEPREP_SUMMARY extracted with 90 µL of extraction solution. Extracts were cleared by SP:SAMPLEPREP_SUMMARY centrifugation (10 min, 9,000 x g, 4C) prior to analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Acquity BEH C8 (100 x 2.1mm, 1.7um) CH:SOLVENT_A 95% water/5% methanol; 10 mM ammonium acetate; 0.1% acetic acid CH:SOLVENT_B 100% methanol; 0.1% acetic acid CH:FLOW_GRADIENT The column was eluted at a flow rate of 450 µL/min isocratically for 1 minute CH:FLOW_GRADIENT at 80% mobile phase A, followed by a linear gradient to 80% mobile-phase B over CH:FLOW_GRADIENT 2 minutes, a linear gradient to 100% mobile phase B over 7 minutes, and then 3 CH:FLOW_GRADIENT minutes at 100% mobile-phase B. CH:FLOW_RATE 450 µL/min CH:COLUMN_TEMPERATURE 40C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw data were processed using TraceFinder 3.3 software (Thermo Fisher MS:MS_COMMENTS Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon MS:MS_COMMENTS Tyne, UK). Metabolite identities were confirmed using authentic reference MS:MS_COMMENTS standards or reference samples. MS:MS_RESULTS_FILE ST002472_AN004038_Results.txt UNITS:Abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundance MS_METABOLITE_DATA_START Samples C_20 C_40 C_60 C_80 C_100 SM_20 SM_40 SM_60 SM_80 SM_100 L_C1 L_C2 L_C3 N_C1 N_C2 N_C3 LN_C1 LN_C2 LN_C3 L_SM1 L_SM2 L_SM3 N_SM1 N_SM2 N_SM3 LN_SM1 LN_SM2 LN_SM3 L_UM1 L_UM2 L_UM3 N_UM1 N_UM2 N_UM3 LN_UM1 LN_UM2 LN_UM3 Factors Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Matrix:Cell_pool | Sample Type:QC_Titration | Tretment:- Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Matrix:Media_pool | Sample Type:QC_Titration | Tretment:- Matrix:Cell | Sample Type:Experiment | Tretment:Lactate Matrix:Cell | Sample Type:Experiment | Tretment:Lactate Matrix:Cell | Sample Type:Experiment | Tretment:Lactate Matrix:Cell | Sample Type:Experiment | Tretment:Nitrate Matrix:Cell | Sample Type:Experiment | Tretment:Nitrate Matrix:Cell | Sample Type:Experiment | Tretment:Nitrate Matrix:Cell | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Cell | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Cell | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate Matrix:Spent Media | Sample Type:Experiment | Tretment:Nitrate Matrix:Spent Media | Sample Type:Experiment | Tretment:Nitrate Matrix:Spent Media | Sample Type:Experiment | Tretment:Nitrate Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Spent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Nitrate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Nitrate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Nitrate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate Matrix:Unspent Media | Sample Type:Experiment | Tretment:Lactate+Nitrate CE 16:0 6052 5128 5572 5670 22222 5602 4769 5203 5408 6467 5787 5561 6104 5232 4378 4614 5022 5670 5147 6010 6453 5666 5637 5015 8106 7237 5698 6220 7177 5064 4539 6383 4973 5862 7120 6536 5357 CE 16:1 17728 16770 16568 19043 51542 17313 19513 17425 19159 18761 20160 17063 16386 19873 17139 18206 21086 16665 17452 16636 21832 18313 16474 17833 24847 16952 21880 18568 18798 17649 17434 17992 17647 19532 19224 18127 19814 MG 16:1 8455 8596 9044 10617 33524 5335 5748 5401 8222 5414 12416 10327 11591 9251 8396 8960 14013 11596 14903 5094 5900 5669 5361 5465 7211 5089 5296 4685 5473 5750 5045 5094 5972 5076 6033 4923 5498 MG 18:0 976771 952001 934505 951910 3349455 918687 938474 941207 930048 918146 1010541 942038 960263 947508 926883 970974 944998 953982 957394 894024 892333 876148 820626 906650 919382 855397 891349 879607 871876 981921 831731 930938 898927 829357 963905 844490 895274 CE 18:1 24302 24074 21612 22853 71008 24518 23040 24073 24466 22923 21703 21619 19869 24216 21970 22818 24241 23293 23306 23301 22984 21314 22756 21727 27172 21141 22540 23564 24176 24952 25000 22057 20756 24068 26072 24651 23485 LPE 18:1 2575 3057 3654 5164 6588 42 51 71 8242 5048 6719 3630 3109 4762 6567 5139 7992 45 51 34 62 118 49 59 CE 18:2 4821 5043 5588 4632 20994 4799 5772 5811 6995 5903 6684 4640 4843 6173 6859 5285 5285 6484 5230 5104 6012 4759 6992 5953 7330 6636 7492 7120 6575 6982 7291 6302 5536 6148 7132 7466 6644 LPC 17:0 924977 927049 910152 920617 995657 912443 901741 893974 882331 881770 890997 654316 745036 665579 611842 905381 898429 733462 905372 743196 831036 864597 814871 847007 845435 850399 806713 872537 826428 917324 843428 861329 775294 873312 875738 840537 897965 DG 30:0 820756 883287 1015215 1127800 1326251 83424 81200 78699 91885 80076 1328238 1178385 1325069 630397 525890 542310 1652122 1629653 1733021 77895 79287 78343 73106 76476 89164 72502 76570 76670 77317 78898 71127 77807 79856 71547 79230 73939 76224 DG 32:0 387864 419667 476797 568531 839378 130188 122214 122833 133466 117883 584151 481545 536116 372661 317272 354310 919313 865577 1005378 114972 118728 117798 105974 116542 131110 110488 114388 116947 116564 117563 104428 118326 122222 109356 117289 110157 115685 DG 32:1 3568354 3867641 4509330 5281323 5996348 6820 6729 7759 9525 7130 6019426 4876230 5295164 3468780 2945293 3143622 8025582 7532761 8361934 9139 10697 6952 6415 6527 9097 6845 6981 6950 7799 6453 6977 6275 5573 7183 10594 5739 6276 DG 32:2 747290 831094 977698 1145170 1249134 1285 1228 1054 1516 1171 1360682 1117148 1162439 981311 902413 1043010 1430069 1296729 1461672 1290 1862 1599 820 1145 1240 1101 1160 1209 1046 1417 1765 1267 1707 1446 1251 1135 1394 DG 34:0 382678 385911 405166 437218 902643 333532 309163 302778 324305 299627 398624 378839 386504 327523 316633 333119 614074 596099 648576 283888 292644 293907 274672 297654 308504 285329 292182 290671 294776 301709 270100 295590 298351 276134 302575 283899 293046 DG 34:1 2136678 2266173 2713335 3321467 3976514 9502 10027 10707 12576 9502 2537277 1972890 2186574 2307515 1962274 2318820 6021929 5568377 6507159 8738 11940 8684 9803 8630 12957 10164 9391 9992 10043 9555 9475 10033 7680 9500 15944 9348 9647 DG 34:2 3008084 3355668 4086948 5192618 6209818 1449 2357 1237 1909 1660 4431009 3234597 3560849 5613772 5001575 6096313 7220969 6362724 7490349 3450 2069 1107 2147 1122 2009 1282 2529 1244 990 1330 1930 1121 1622 999 3411 1388 1012 PE P-34:2 or PE O-34:3 4454887 4783471 5583781 6914693 8361102 4970 4794 5383 4820 5091 7302592 5990956 6544147 6216977 5429326 6549467 9117749 8364255 9688250 5710 7464 5993 8552 4770 6244 8088 8612 5978 8539 6860 9615 5250 5673 8328 8451 7555 5289 DG 34:3 21154 21914 24857 26889 32470 2498 1714 1951 1750 2206 15410 17228 13628 30473 27792 30439 43799 40594 43052 1553 1857 2169 1844 1657 2437 2225 1856 1740 2253 1796 2381 1703 2285 1806 2032 2482 2322 DG 36:0 856041 845239 820225 802609 2014672 992629 954637 961049 985584 942910 801371 817129 797664 782622 795071 790103 820244 810647 809931 915591 921754 922008 872462 936093 939856 898620 918124 937942 900782 945084 878567 952728 936396 888977 961849 889107 923862 DG 36:1 83502 92592 109703 138266 171851 3832 3900 4450 4279 3131 59782 48054 54516 120642 105755 144887 269173 254907 306883 3836 4526 3642 2813 3376 4087 3199 3208 4124 3198 3161 2883 4703 2827 3454 5100 3238 3007 PE 36:1 115775 119790 142106 177143 290661 14671 15171 15291 14114 15831 118582 90711 97045 166437 152415 192780 289627 259224 303344 15079 14899 12788 12571 16677 15902 14622 16807 14156 13604 15915 10659 16073 15430 15641 15260 15639 14420 DG 36:2 549454 604923 740974 933272 1125747 12788 15680 14154 16031 12360 392903 292016 320171 1361080 1257458 1629035 1070751 950749 1151298 12570 13249 10862 13913 12480 16190 11718 13037 14688 13137 13877 11198 11167 12723 11406 20407 12595 14463 PE P-36:1 or PE O-36:2 33105 36750 45460 55596 77451 846 573 501 328 41255 29472 35015 64435 61098 78221 84139 71080 83458 1205 1253 393 409 480 887 529 1437 360 611 808 1437 405 612 1275 691 1171 653 PE P-36:2 or PE O-36:3 465939 501963 601885 761097 948678 202 207 468692 351077 408202 1220993 1163592 1504238 591745 506486 619795 5 9 112 7 TG 42:0 168963 167335 167545 157812 463141 182435 176700 183989 181657 179670 158991 162225 156030 164246 171777 166424 164838 162461 158691 177063 176715 176772 175256 178617 185772 170653 175268 180051 180651 177886 174072 175769 177383 178821 183660 175847 176703 TG 43:0 252846 253362 246595 253175 668171 259079 268449 257940 255145 265083 247054 245041 243336 250282 248517 249617 251175 246493 239314 255999 259648 259369 254449 253203 267699 249341 256081 258336 254438 259264 253478 259011 249712 257283 260371 254749 256640 TG 44:0 493427 498914 501534 496672 1271631 522819 522478 516900 524365 523308 504395 488893 487940 504547 490402 499768 507640 481693 489392 511537 531716 519224 513151 515281 539330 513313 519549 511781 512784 523325 501824 516612 509482 522657 526461 506513 518067 TG 44:1 25566 24724 23103 25792 72537 25862 25417 28082 27974 28157 30867 24716 24601 29792 24956 25892 29015 27545 24798 24391 29599 25763 26537 24277 36775 24441 32362 29253 28381 27193 27792 23561 24471 26506 31378 25437 27342 TG 44:2 3159 2658 4803 3847 14258 4605 4738 5039 2940 3844 4431 4475 3673 6831 4225 4525 6307 3272 3333 2757 3941 3461 4449 4431 8176 3599 5732 4978 5131 4802 3146 3456 3958 4459 5464 3306 3210 TG 45:0 685353 684276 681552 669712 1640032 704077 696265 693020 698626 690993 683723 659959 669498 676520 660936 666685 673112 653705 669158 686687 692239 684582 685161 693331 714577 676098 682614 685303 689088 691920 664915 679963 684865 691472 693667 675981 688095 TG 45:1 35874 39863 38259 38828 104342 39931 36783 38403 37409 39870 47441 39206 37421 44823 39166 38501 49814 39898 40886 34189 43083 36267 40445 35864 51854 34672 43435 41043 38883 38808 38366 39962 36816 40118 44789 37914 39759 TG 46:0 990102 985555 991178 981055 2294580 1043888 1005083 1015310 1013294 1016875 970022 975113 955712 992321 965538 964860 970968 967818 961826 1000907 1001058 991360 969951 996378 1025395 974194 989261 996135 987905 994029 976158 974861 994918 973099 1005768 984712 1007214 TG 46:1 83319 81329 81696 85136 218598 79915 87423 87218 88124 86248 98596 83441 78421 99581 82752 82693 95317 84126 78968 78211 94472 79620 83550 82872 117552 84544 96488 93191 90534 84354 86770 86995 81684 91230 98666 83361 89373 TG 46:2 30338 31133 31081 33422 91937 31558 32154 30549 33212 32547 39021 30887 29557 41499 36365 34910 42013 31764 32517 28225 33614 31247 35592 30955 51022 32117 39626 35196 33748 34366 33778 31840 30328 35123 40982 30374 31953 TG 47:0 966255 951364 956241 938651 2232457 987372 982688 963200 955303 964519 942520 923377 926202 947279 941530 926914 949941 932352 930654 946436 958038 933030 922281 954677 974889 919483 933756 940937 953357 944497 926482 949621 943752 935540 946765 926123 958325 TG 47:1 93945 96407 97599 97385 245154 97813 101287 98313 99077 99838 112638 92832 91525 111517 96356 95840 112122 98299 99995 90366 102579 93542 93951 92695 129245 89317 112399 101502 98199 94554 95165 95592 96355 100107 111446 95147 101021 TG 47:2 43906 41154 47658 46345 119594 42693 38938 45202 43048 45128 61191 42921 40093 53020 44396 47561 53265 46525 45656 37942 48048 39200 37762 42271 67459 43513 52988 49500 43176 40076 40867 40592 39515 46236 51857 42992 45414 TG 48:0 1060979 1037727 1030932 1036683 2424279 1182394 1051768 1069822 1042720 1065827 1032357 1035349 1032510 1045553 1020956 1015839 1036325 1000958 1016967 1022902 1046220 1027503 1019741 1057119 1071655 1018342 1020470 1032704 1027466 1046112 1017561 1064506 1039357 1030132 1042294 1013992 1039349 TG 48:1 142333 142799 145416 144409 346080 145480 148339 142378 149587 154476 160238 132233 133002 161713 142277 139425 163407 139529 136966 134912 162510 135715 143800 148991 193502 134907 157989 154497 152372 148912 145220 148662 135535 147865 172411 131782 142956 TG 48:2 93989 96052 102588 96639 249806 93010 98779 100916 103891 110230 108961 92309 92525 117079 96516 101163 115496 100765 96779 90934 108421 94469 93491 97833 142758 94108 112710 102598 103759 99570 98346 101495 95701 108752 116226 96893 99694 TG 48:3 16713 16559 15161 15932 50485 17662 15844 19443 17146 19287 20043 15828 13557 20511 17472 16673 21958 18859 15580 17340 20095 15798 18366 16682 30215 16747 23052 17704 16766 17225 16381 18963 18346 17503 22948 18316 18305 TG 49:0 532979 539216 531031 533707 1304586 574513 546881 541120 526415 543783 542695 526677 521083 541390 527425 516999 529142 525664 519230 536909 538827 528197 515457 534392 558203 516255 538524 533440 532884 529696 524184 542191 520273 527379 535829 520875 531569 TG 49:1 89616 91034 92559 92874 241084 91174 94409 93197 99443 98588 106333 91626 88633 108729 94299 93959 108597 96187 88797 89715 107847 95496 95063 87526 125359 92515 110058 96628 97232 98818 97756 96688 93218 104915 113094 93562 95525 TG 49:2 69849 70369 69956 73749 180787 68771 62805 71380 72071 71595 79948 66331 61822 86169 73922 68605 83276 73760 68777 64159 75793 65789 66673 68222 100458 67726 86755 74963 72358 72593 75686 70059 72445 76437 84973 67340 74551 TG 49:3 10644 12632 11822 12734 38505 11602 11772 11644 13136 15540 15048 9764 10419 16728 13880 12264 14379 12183 9546 10752 13948 11793 13149 12628 22561 12707 19522 14613 11003 11166 11495 14568 10881 15674 14779 13595 13396 TG 50:0 418665 420022 429583 422340 1018965 764923 435698 431902 434562 431025 418367 421142 433873 447405 417511 415103 418996 411758 431719 414700 432529 418435 414544 440876 452527 424499 424511 431908 426508 426724 418459 422609 422195 431308 437310 423777 416665 TG 50:1 119419 119566 120377 123093 310316 121611 120565 127340 124728 127980 137801 113264 111121 130707 117236 121075 132445 117561 116046 114448 139106 113602 117820 123151 180262 117835 130440 129004 128867 128233 128928 123816 110454 138243 156263 114326 123951 TG 50:2 121456 122865 122167 122549 322697 123119 121530 122733 130140 134281 134911 117402 110990 139159 124052 121267 141330 125747 120884 116566 137177 120413 122640 125590 184720 118144 141093 137107 129052 125863 131375 128535 119245 137462 156561 120479 128235 TG 50:3 39318 40528 41327 39089 116055 36872 43387 46778 44266 43182 43565 36177 39026 48583 39844 39861 51545 39790 37734 40196 47152 39798 42442 37517 68359 40155 52670 44908 45324 40180 42454 41786 41155 49876 54628 40693 43919 TG 51:0 159795 152006 154214 152812 431560 234976 161607 157500 157323 152251 152121 154283 154234 153969 154534 150827 150014 151784 149378 162276 161696 156956 153754 159306 171829 154206 162519 156621 155491 152867 162405 157344 149027 157364 157650 151314 156756 TG 51:1 24309 23992 23386 23604 78582 23887 24766 25024 26522 26246 29586 20317 20345 29420 24374 21475 30098 26747 22741 22753 30510 21959 25812 25057 40070 24963 27596 28680 28165 30013 25226 23646 23916 30791 32838 24752 25799 TG 51:2 44414 41451 42912 42036 121186 41723 42581 43206 44093 44449 45534 40484 35918 51567 46838 42082 55734 43319 40149 42940 49807 38304 38245 43282 63439 40365 51736 48250 41394 41918 44056 44234 37080 47587 53276 43109 38616 TG 51:3 11877 11262 10164 12530 41449 12514 11329 11166 12982 12550 14389 11028 11515 16235 13676 12618 15097 12037 8874 13712 15111 9236 11511 12901 21415 11545 19950 15879 14788 13701 11232 12351 11978 13741 16327 11713 16359 TG 52:0 249093 255538 252783 253230 614985 1109682 250319 242327 261743 252346 244832 239016 251193 304993 240080 241241 241985 230160 252205 241913 251928 232689 239337 251202 263763 235788 235915 246661 256889 246503 236549 247667 237056 247203 250761 236907 241654 TG 52:1 60393 56293 57490 57530 156175 53876 59964 61090 60550 66423 60716 58507 57621 55682 59867 58315 64047 55222 62870 57847 66126 56883 58913 63983 101758 55755 61752 69774 66567 65188 62729 58899 58520 70745 83806 58570 60217 TG 52:2 194294 211339 201444 202644 516852 203190 201844 219346 219814 221159 206555 195036 192908 209215 205321 203789 220326 196973 217358 198702 222522 193954 207029 211744 355297 198917 206410 226319 209254 207876 211403 209781 203980 255422 274796 199486 202846 TG 52:3 104674 109581 111106 109017 282884 107733 111795 111135 120203 118896 113331 103360 106604 108620 107198 109654 117105 104025 108580 106018 113831 105693 106184 113015 175860 107045 116616 119985 112325 114752 114176 112561 105902 135027 151926 110911 111757 TG 52:4 55342 49143 56101 53832 159271 59024 61504 54626 58584 58983 56415 54565 52286 52804 53067 52467 59201 56500 54812 60151 61726 57671 52122 60069 70693 55102 59983 65716 60242 62188 57231 53462 59305 63717 72838 55386 64304 TG 54:1 96897 96076 98893 96908 159943 92044 91667 98812 94328 93905 95757 96787 90876 99046 100772 97066 94353 99267 91583 82313 88799 84899 77139 84762 106474 79126 79549 90752 78877 87853 66639 100945 85215 76779 90142 73257 80190 TG 54:2 95400 86729 93817 91598 219943 85431 89269 90469 91303 89764 95345 87690 85832 89877 84522 89486 92733 89775 95152 91491 92583 91504 95151 97099 122789 88904 89982 92527 91571 91370 98372 91547 90316 108807 109161 93904 94095 TG 54:3 624104 633678 632018 631074 1525391 640855 643698 642263 644253 646916 623663 615564 614946 626418 620043 623899 633122 627345 657255 626806 628798 623769 625088 633700 736721 624670 637763 635308 637306 636993 625209 639106 633628 668134 695279 621532 634951 TG 54:4 162109 159248 162757 159400 424097 167544 164654 169133 171154 170839 159485 152183 159314 160832 155003 163888 166631 158233 163598 166744 170564 168634 170211 176395 201010 163944 167734 173280 171032 172928 171448 172371 163274 183063 208924 169376 161170 TG 54:5 103002 99514 98182 101986 310964 111015 114078 115465 111877 104549 101520 103919 105648 100814 101836 104681 104546 104501 106543 111457 110549 106419 110227 105045 119566 105421 112709 112853 104512 116854 109129 112036 104778 119050 139571 107393 105594 TG 54:6 66197 68343 67408 65243 194660 65820 71366 71284 67072 69253 63789 65784 64848 63666 62671 64305 70155 64275 70414 70615 69875 67013 70097 67511 70509 67960 68511 73818 66959 69960 67241 70708 64081 74009 84591 69779 72816 DG 31:0 201622 219703 244006 276232 464670 80625 77416 78013 82566 74834 275211 241630 248254 318537 299313 335490 295275 275164 308609 75907 78499 75277 71120 76729 82169 69775 71353 72709 76435 74725 69821 77760 78123 70664 75568 70215 74560 DG 35:1 312804 348297 415566 521343 610712 391 293 158 287097 213790 236761 631878 582296 717281 751083 684973 808496 151 301 260 342 134 153 139 187 391 764 DG 35:2 909270 1024666 1267060 1683131 1973592 120 128 824629 601912 655182 2858115 2707216 3640228 1223167 1026936 1259496 117 117 150 452 114 120 383 123 112 138 224 118 249 DG 38:2 7602 8059 11470 15867 19183 1291 1257 1797 24113 23040 33320 14277 13456 19250 141 160 158 170 MG 14:0_b 15269 14937 14477 13162 75116 10282 10764 10405 17322 10729 12858 12364 11616 13121 13346 12133 13573 11993 13374 9016 9821 9082 7822 10012 11941 8269 8154 9157 9179 9839 7970 9739 10721 7790 10485 8157 9235 sphingosine 1073 1229 1127 1123 10590 1095 1265 2849 1813 1226 1461 1204 1196 1261 1208 1094 1161 1242 1373 1121 1093 1066 1299 1129 1430 1183 1095 1138 1310 1121 1285 1167 1296 1211 1579 1088 1294 TG 58:2 14047 11682 11242 10802 44757 14719 11036 11399 11673 14269 11011 11589 12056 11947 11031 14161 12051 10043 10979 12864 12692 9849 12592 11646 15849 11818 9479 17519 10974 13924 11635 11300 11079 10379 12877 12790 10354 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID CE 16:0 CP_QIVpar_0007954 647.5736 11.88 HMDB0000885 CE 16:1 CP_QIVpar_0010265 645.5584 11.59 HMDB0000658 MG 16:1 CP_QIVpar_0013744 339.2507 4.91 HMDB0011565 MG 18:0 CP_QIVpar_0004589 381.2976 5.85 HMDB0011131 CE 18:1 CP_QIVpar_0010055 673.5898 11.94 HMDB0000918 LPE 18:1 CP_QIVpar_0004323 480.3087 4.95 HMDB0011506 CE 18:2 CP_QIVpar_0007833 671.5742 11.68 HMDB0000610 LPC 17:0 CP_QIVpar_0004369 510.3556 5.11 HMDB0011481 DG 30:0 CP_QIVpar_0006005 563.4649 8.79 HMDB0007011 DG 32:0 CP_QIVpar_0006482 591.4962 9.23 HMDB0007098 DG 32:1 CP_QIVpar_0011885 589.4805 8.91 HMDB0007099 DG 32:2 CP_QIVpar_0005803 587.4649 8.67 HMDB0007128 DG 34:0 CP_QIVpar_0011262 619.5274 9.64 HMDB0007100 DG 34:1 CP_QIVpar_0006585 617.5117 9.36 HMDB0007102 DG 34:2 CP_QIVpar_0006292 615.4961 9.05 HMDB0007103 PE P-34:2 or PE O-34:3 CP_QIVpar_0006390 702.5436 9.15 HMDB0008952 DG 34:3 CP_QIVpar_0012063 613.4804 8.77 HMDB0007132 DG 36:0 CP_QIVpar_0006962 647.5588 9.99 HMDB0007158 DG 36:1 CP_QIVpar_0011202 645.5431 9.77 HMDB0007216 PE 36:1 CP_QIVpar_0011507 746.5699 9.29 HMDB0008993 DG 36:2 CP_QIVpar_0006667 643.5275 9.47 HMDB0007218 PE P-36:1 or PE O-36:2 CP_QIVpar_0006726 730.575 9.57 HMDB0009082 PE P-36:2 or PE O-36:3 CP_QIVpar_0006498 728.5594 9.26 HMDB0011441 TG 42:0 CP_QIVpar_0007415 745.6322 10.87 HMDB0072780 TG 43:0 CP_QIVpar_0007479 759.6479 11.02 HMDB0042062 TG 44:0 CP_QIVpar_0007556 773.6636 11.17 HMDB0042063 TG 44:1 CP_QIVpar_0007460 771.648 10.97 HMDB0042301 TG 44:2 CP_QIVpar_0007364 769.6323 10.79 HMDB0042279 TG 45:0 CP_QIVpar_0007636 787.6793 11.31 HMDB0042093 TG 45:1 CP_QIVpar_0007535 785.6636 11.13 HMDB0042099 TG 46:0 CP_QIVpar_0010334 801.695 11.46 HMDB0010411 TG 46:1 CP_QIVpar_0010422 799.6793 11.28 HMDB0010412 TG 46:2 CP_QIVpar_0010521 797.6636 11.1 HMDB0010419 TG 47:0 CP_QIVpar_0010257 815.7106 11.6 HMDB0042094 TG 47:1 CP_QIVpar_0007688 813.6949 11.42 HMDB0042100 TG 47:2 CP_QIVpar_0010435 811.6793 11.26 HMDB0042076 TG 48:0 CP_QIVpar_0007871 829.7263 11.75 HMDB0005356 TG 48:1 CP_QIVpar_0007765 827.7106 11.57 HMDB0005359 TG 48:2 CP_QIVpar_0007679 825.6949 11.4 HMDB0005376 TG 48:3 CP_QIVpar_0010453 823.6793 11.22 HMDB0005432 TG 49:0 CP_QIVpar_0007963 843.7419 11.9 HMDB0042095 TG 49:1 CP_QIVpar_0010199 841.7262 11.7 HMDB0011705 TG 49:2 CP_QIVpar_0010299 839.7107 11.52 HMDB0011706 TG 49:3 CP_QIVpar_0007651 837.695 11.35 HMDB0042103 TG 50:0 CP_QIVpar_0008043 857.7577 12.06 HMDB0005357 TG 50:1 CP_QIVpar_0007936 855.7418 11.84 HMDB0005360 TG 50:2 CP_QIVpar_0007821 853.7262 11.66 HMDB0005377 TG 50:3 CP_QIVpar_0010311 851.7106 11.5 HMDB0005433 TG 51:0 CP_QIVpar_0008119 871.7733 12.22 HMDB0031106 TG 51:1 CP_QIVpar_0008009 869.7577 11.98 HMDB0042104 TG 51:2 CP_QIVpar_0010127 867.742 11.81 HMDB0005362 TG 51:3 CP_QIVpar_0007810 865.7261 11.64 HMDB0011701 TG 52:0 CP_QIVpar_0008212 885.7889 12.4 HMDB0005365 TG 52:1 CP_QIVpar_0009958 883.7734 12.14 HMDB0005367 TG 52:2 CP_QIVpar_0010072 881.7575 11.91 HMDB0005369 TG 52:3 CP_QIVpar_0010203 879.7419 11.69 HMDB0005384 TG 52:4 CP_QIVpar_0010322 877.7263 11.48 HMDB0005363 TG 54:1 CP_QIVpar_0009783 911.8057 12.48 HMDB0005395 TG 54:2 CP_QIVpar_0008130 909.7865 12.24 HMDB0005403 TG 54:3 CP_QIVpar_0010021 907.7732 12.01 HMDB0005405 TG 54:4 CP_QIVpar_0010147 905.7576 11.78 HMDB0005370 TG 54:5 CP_QIVpar_0010275 903.7418 11.57 HMDB0005385 TG 54:6 CP_QIVpar_0007659 901.7262 11.36 HMDB0005391 DG 31:0 CP_QIVpar_0006250 577.4807 9.01 DG 35:1 CP_QIVpar_0006725 631.5275 9.57 DG 35:2 CP_QIVpar_0006505 629.5118 9.26 DG 38:2 CP_QIVpar_0011165 671.5588 9.85 MG 14:0_b CP_QIVpar_0004185 325.235 4.62 sphingosine CP_QIVpar_0003964 300.2897 4.14 HMDB0000252 TG 58:2 CP_QIVpar_0009510 965.8518 12.99 METABOLITES_END #END