#METABOLOMICS WORKBENCH jravilap_20230210_080307 DATATRACK_ID:3733 STUDY_ID:ST002472 ANALYSIS_ID:AN004037 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 HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2 mm, 3 μm) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT Isocratically with 5% mobile phase A for 1 minute followed by a linear gradient CH:FLOW_GRADIENT to 40% mobile phase B over 10 minutes CH:FLOW_RATE 250 µL/min CH:COLUMN_TEMPERATURE 30C #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_AN004037_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 Phenylalanine-d8 [iSTD] 125817 144936 153854 155583 155649 157659 137955 123203 111233 107293 168666 159448 159866 156461 154849 157764 157425 148482 158109 97921 98926 103772 97090 100419 101792 106009 99680 96895 107329 94795 91851 94709 89815 95502 102452 92007 101972 Valine-d8 [iSTD] 18423 17751 16422 15418 14569 14647 11271 8611 7940 6239 16988 16614 16105 15161 15425 17103 17426 16913 16112 7037 7027 7073 6445 6598 6662 6767 6229 6543 7587 6293 6363 5851 6104 6541 6268 5702 7061 N6-Methyladenosine 3714 7971 8693 14040 17198 68608 146876 234024 317908 456768 14529 14991 15264 12220 17243 16957 10272 17718 35302 411208 389704 425910 386990 403193 378783 390767 409682 396943 419699 457454 428952 512470 458229 409759 419535 496766 395432 3-hydroxynorvaline 810 1354 1858 2300 2741 1941 1916 1351 536 511 692 5400 4411 4779 14 13 37 31 8 19 3-Methoxytyramine 154 149 199 200 221 690 931 1185 1512 1909 275 216 220 195 224 257 177 265 308 1517 1587 1764 1623 1847 1643 1330 1501 1378 1538 1618 1150 1895 1911 1527 1490 1493 1519 3-Methylhistidine 141 114 135 182 185 2614 4420 6687 8602 9390 220 185 193 210 234 221 136 229 297 8901 8697 9030 8579 10543 9455 7963 8566 8133 8780 10212 7165 13209 13225 9803 8020 10282 8197 5-Methylcytosine 452 496 519 663 769 2089 2919 3615 4501 5373 690 674 652 714 779 700 509 700 966 4761 4866 5002 4898 5617 5161 4035 4513 4734 4746 5270 4486 6000 5899 5027 4496 5082 4073 Acetaminophen 288 279 306 330 404 859 1204 1525 2786 3589 574 496 432 343 338 423 299 343 407 1948 1756 2097 3521 5329 5112 5883 4347 3979 2160 2279 1790 5896 6969 4869 4833 5486 5312 Agmatine 98 261 463 673 766 2619 3802 4656 5902 6113 625 648 664 1182 1183 1482 267 481 621 6477 6203 6139 5720 5887 6225 5812 6236 5763 5893 5706 5602 6351 5655 5615 6252 5825 5923 Ala-Ala 3802 8543 12455 15940 19490 4177 6192 8060 9794 11193 28453 27740 26318 10024 8656 8727 26340 22450 23956 10129 10511 10336 7366 8888 8602 7992 8342 8368 13680 14122 14497 12513 12823 11375 9567 10944 9330 Ala-Arg 274 681 991 1363 1990 376164 540210 635406 678236 696060 1261 1173 992 1887 2388 3479 607 2393 6808 639365 630614 649026 749945 778474 757668 651365 681320 678262 674536 727863 700341 839003 841121 785586 695904 757381 661084 Ala-Glu 291 1017 1335 2151 3015 9004 13676 17693 21104 25019 3363 3358 3608 1955 1961 1957 991 1265 2791 27354 27838 27100 23813 23445 21623 20324 20907 20467 28316 33205 30804 27474 27583 23314 22755 24114 21015 Ala-His 4 11 28 25 51 10114 19070 25460 30923 35914 36 25 29 63 71 134 7 106 248 31099 31994 31392 35994 39925 35613 28555 31824 30076 33383 41371 30199 52472 50653 39573 32507 39814 30850 Ala-Ile 343 719 1157 1715 2210 26449 42815 53229 62585 69563 2012 1298 846 1208 2026 1698 666 2021 5436 54951 56449 53164 86113 90499 88039 61336 64565 63577 61765 66912 76409 118200 115846 105549 69165 78960 67864 Ala-Lys 380 803 1370 1864 2306 196528 349024 469151 561047 630856 1270 1271 1011 2922 3111 4255 833 2320 5094 554997 573174 572875 643034 704631 629607 546389 563497 558146 556928 676202 582814 855138 821757 702448 576616 681483 560901 Ala-Met 169 455 611 893 1036 21135 31307 37928 41004 43444 1535 1002 691 758 1279 1449 539 1601 4064 36353 39584 39094 39197 41674 40423 38647 40510 38874 51513 52227 54185 58297 58157 51494 47147 52032 44487 Alanine 1197 2285 3534 4813 5510 13981 21257 28547 32173 36186 7827 6830 6311 4565 4761 4849 4185 5307 6989 37787 38836 38503 38189 37255 38032 33377 35675 34932 38799 39310 39093 41564 39117 38635 35658 36613 33754 Ala-Phe 159 237 281 366 440 7736 14043 17234 18934 21320 552 396 335 376 558 488 215 538 1392 20884 21339 20217 21818 20627 21279 18364 17877 18791 25202 26591 22174 26202 26265 23793 18598 19924 18818 Ala-Thr/Thr-Ala 368 805 1221 1561 1969 6962 10617 13882 17399 19392 1819 1421 1382 1830 1665 1581 2274 2872 3635 22905 22015 19613 17773 17467 16678 16388 17624 17327 24613 27359 25741 24535 23797 21529 17900 21161 17983 Arginine 5 2 421 500 854 933 1009 5 3 7 3 3 8 15 8 764 845 822 954 667 969 607 818 1079 901 1254 620 1163 1387 1422 1166 923 1045 Arg-Met 1 6 18 49 93 8394 11864 12714 16213 14865 14 6 7 72 218 132 16201 15586 17862 17385 16772 14531 15258 15929 17212 17153 17655 16046 19653 20898 20678 14927 16039 14636 Arg-Pro 366 1017 1811 2663 3458 249236 412357 533219 629586 705654 3046 2593 2441 2586 3443 4534 1366 4093 11330 652538 659669 659545 752468 759121 721941 643991 675487 651063 642968 740027 662102 872958 846880 776090 655442 762515 635429 Asn-Arg 94 86 128 71 57 19287 30491 37469 43105 47047 141 137 130 186 145 270 103 151 354 34463 36026 36200 51755 58260 52501 35550 41459 39267 35180 46384 39504 77817 75562 59243 39735 53379 37399 Asparagine 340 816 1188 1450 1900 41130 65886 87017 97330 110908 1301 1089 778 1031 1841 1861 558 1899 6511 114377 116435 115066 100233 107167 106797 92896 99497 100342 124170 120822 108455 124862 120238 114679 103458 113874 98000 Aspartic acid 1802 4070 6489 9053 10549 13467 20802 24612 28347 28436 6362 7414 5208 1306 1739 2399 24763 28259 27393 26398 26718 24229 885 6577 11149 28780 28999 29595 37989 40571 39517 42998 41886 38254 34764 36425 33701 Atenolol 25 369 1667 2554 3349 5388 28 33 14 31 34 12 26 5005 5375 5719 3621 4898 3512 4205 4029 4401 5693 5107 4873 5417 5510 4329 4971 5467 4998 Betaine 690360 1287441 1721033 2096901 2306535 4952085 6351437 6913430 7626965 7874334 2342752 2023332 2075091 2496449 2594570 2581104 1688439 2339740 3204757 7894831 7758974 7778806 7445183 7918505 7802219 7470939 7486132 7746363 7897269 8081435 7465613 8118096 8004347 7629901 7913678 7647066 7644957 Biliverdin 1859 8171 11268 15119 18390 19346 15383 4086 22754 22004 20444 15405 9537 12110 Biotin 302803 529963 579023 793951 759910 13976 36532 32263 44402 48631 985882 887454 737176 826881 783408 860862 919047 940062 1533235 26051 27180 35896 22417 29886 26299 31715 30230 30492 60895 64691 64439 94875 69816 65654 68519 80122 71927 C16 Sphinganine 354 721 966 1201 1575 93 169 113 131 170 1127 1043 3752 1670 1436 1373 954 808 972 117 35 45 19 68 51 17 44 33 82 73 36 71 104 19 C16 Sphingosine 22516 58051 82306 121417 138333 3171 5801 7945 10647 12727 439 480 1280057 78248 382 592 334 333 468 60 121 998 124 111 118 123 163 104 46 79 116 129 143 114 49 17 72 C17 Sphinganine 1793213 1824921 1737666 1732338 1629205 1761141 1742477 1746509 1710311 1681145 1642958 1696198 1696730 1662085 1722029 1690202 1732905 1682898 1776540 1842106 1776531 1828519 1507610 1494652 1528189 1707741 1645734 1589775 1836240 1760374 1479825 1384320 1409523 1525416 1588376 1564954 1622178 C20 Sphingosine 47 1620 274 414 130 2570 136 20 C22 Sphingosine 177 219 154 172 175 99 95 97 80 108 28 54 1318 141 117 105 115 114 147 69 131 104 60 54 126 104 105 27 104 24 33 Caffeine 1089 483 749 892 770 871 690 555 791 306 713 967 803 828 653 638 867 892 646 543 503 158 557 462 666 284 318 314 220 275 259 356 315 393 206 293 557 CAR 18:0 121 262 545 488 608 126 131 206 313 515 109 88 61 66 652 209 1008 2644 640 33 102 2017 46 102 46 1417 CAR DC3:0;2Me 310 410 428 810 423 6 5 622 148 235 495 549 519 552 222 265 433 252 666 266 364 431 216 210 142 Carnitine 3418 4554 6351 5988 6509 20779 32204 39561 46503 52881 7242 6567 6384 5384 6359 6591 5001 6976 10773 53062 52428 53026 49823 53100 51795 50580 51899 52410 52489 56180 48060 56847 55304 51256 51047 55510 49897 Choline 78928 185378 259970 338955 409217 549291 860124 1030854 1245861 1402752 328939 292806 318124 540318 519725 511382 311120 397100 498696 1317572 1319345 1383586 1305486 1367296 1334933 1291913 1336950 1356306 1333930 1437343 1316191 1404018 1414702 1347620 1352523 1353510 1354976 Citrulline 317 549 1727 1093 1292 24057 36946 46184 55676 61709 1162 951 992 942 1010 1172 1010 1811 3485 64284 63974 63878 62441 63316 60832 53339 56184 55665 63568 70038 63445 72920 70367 60574 54611 62988 53924 Creatine 1423 1476 1548 1446 1440 5531 6435 6922 7352 7687 1343 1224 1228 990 1191 1164 1419 1703 2366 9859 9962 9817 4969 4613 4866 8022 8139 7849 9790 9765 9743 5099 5106 4577 7877 8540 7694 Creatinine 1663 3412 5276 6808 8967 45484 76937 107669 132013 160917 10132 8448 7043 8380 10653 10198 3584 8123 18793 148804 149383 150202 156428 157917 154234 142085 147713 147142 144833 162637 131287 175493 178396 155690 148466 161936 148174 Cytidine 614 1899 2597 3905 4306 33160 53390 74007 87476 115195 5061 3851 3100 2295 3016 3052 4383 5826 13707 117108 107914 109140 114762 106195 101517 100988 113657 101814 111380 107119 127405 113914 111118 125002 115191 122837 102887 Cytosine 1886 5297 7720 12062 16492 11964 20195 25897 30717 34482 16468 13669 13786 12759 10336 10083 10882 13716 18488 36694 37504 38944 31168 33477 30614 36693 36408 36925 38179 37186 42722 35693 36830 32785 35047 37021 33422 Deoxyadenosine 3763 11015 11324 13806 15605 23156 46584 61734 73812 93597 11684 12361 13989 29495 27627 21568 7562 8181 17318 85729 73022 77832 95925 87181 84528 87284 90752 89782 87778 90554 88795 103123 95836 102300 94954 102914 88950 Deoxycytidine 7 45 168 405 562 688 1034 41 8 34 109 306 281 868 636 612 1065 849 1007 229 659 675 778 747 691 750 1290 738 749 1068 671 DG 36:2 6765 14722 18249 28103 30178 10518 9219 6574 59541 52297 54001 35568 38143 35566 DOPA 8 37 74 79 93 3323 5251 6194 7043 8090 69 28 44 36 175 155 55 168 546 7926 8067 8466 6818 7141 7587 6589 6364 6357 9134 9780 9523 7994 8371 7577 7534 7248 6975 Ectoine 325 397 468 710 736 2549 3792 4209 4095 4256 968 810 759 756 753 811 524 792 1344 4511 4611 4149 3613 4056 3908 3946 4305 5136 4600 4178 3682 4274 3558 3580 4243 4150 4554 Glu-Ile 3619 8376 12893 17375 21059 152284 233112 295469 351026 422231 18176 14518 10884 16242 19905 21050 8871 19615 38437 292625 303999 299360 599859 642032 600994 405792 436127 430891 315932 326816 358541 719984 699356 577175 421235 515886 404677 Gly-Arg 6 400 1281 1479 905 1774 24 22 1281 1068 1109 914 1122 1223 1310 1485 1787 1082 1550 1490 1452 1928 1262 1555 1464 1265 Gly-Pro 162 346 556 698 923 14590 27741 41647 52721 60829 1041 985 867 601 781 838 480 951 1942 61510 61033 61791 58671 63305 59872 52325 54237 54430 60161 68636 47737 73829 69156 59435 54714 61935 52260 Guanosine 8530 30080 36543 49478 55692 121202 223404 278124 393814 493897 86261 87059 82651 31071 34631 36862 21166 32798 64056 465263 404406 428568 490716 430647 419098 415454 473247 466205 445008 501379 460860 527119 430861 495041 459085 529059 442231 hemin 23833 39555 91145 158224 198840 18526 20105 38375 632128 525930 593655 183038 192138 187526 Carnosine 190 394 679 864 1143 37317 53621 60863 73524 80496 686 469 374 740 1221 1410 245 1162 3268 68769 70933 68748 80295 81139 79365 67218 72411 67164 74030 77363 64223 99687 97013 87341 71695 83570 70181 His-Ile 652 1401 2184 2810 3557 241668 400418 565147 725138 823754 3151 2451 1363 2502 3760 5074 1166 4359 13625 760534 726428 788058 754028 934313 846065 713108 730220 625870 831228 903675 730523 1222410 1033632 940688 772696 818996 668428 His-Phe 118 416 694 935 1121 52788 79813 97798 114231 127725 766 613 452 693 1113 1401 306 1345 4199 116694 124817 121673 133076 144350 131800 107149 115680 109991 119765 133806 124386 155629 162308 149639 118775 129859 108895 His-Pro 17 59 78 112 194 8989 17948 25384 31891 38720 122 114 92 103 175 248 48 238 555 37753 38337 37130 37378 38080 34412 33138 37217 34597 37452 45532 35242 47399 45215 39336 37400 43973 33069 Histidine 3527 7635 12892 16081 19625 319807 502528 623254 720482 783941 12198 11241 11436 34409 28543 34478 6662 15944 30087 745529 753814 750990 793328 846326 818039 724941 763022 750455 721323 823291 726255 943217 916685 799367 744081 830289 709997 His-Val 180 505 756 1178 1319 56254 90117 116204 135271 152027 1045 633 437 928 1597 1752 352 1622 4316 130301 141457 137600 138830 143393 142248 123889 128358 123080 152032 168013 142653 170722 181239 156858 139147 159853 134586 Homocitrulline 44 123 161 231 286 1120 1511 1882 2032 2425 352 357 291 356 403 353 161 171 336 2586 2608 2430 2413 2334 2652 2202 2087 2320 2349 2668 2795 3198 2399 2290 2063 2312 2210 Hydroxyproline 137 439 620 851 973 86 248 275 302 112 2259 2441 2114 39 31 42 620 855 1137 161 45 510 117 104 166 139 83 104 180 136 265 80 76 119 170 61 179 Hypoxanthine 50737 119690 145997 186628 175250 512625 873809 1050762 1355687 1784223 159109 97696 74339 137186 162557 169317 185604 375882 502406 2102360 1956040 2183534 1182087 1440712 1450389 1500764 1590530 1561486 1390247 1558164 1402209 1800004 1668623 1579415 1514568 1660042 1432679 Ile-Gln 965 1794 2460 2892 3312 28 35 29 2271 2021 1858 6358 5646 5101 1348 1300 1439 57 155 41 41 280 81 35 30 71 47 Ile-Met 38 115 190 300 390 10667 37201 59664 81364 100814 351 266 102 285 399 446 153 421 1463 81358 76891 79935 93823 97826 95937 78877 78543 78841 87391 97577 81950 132734 124190 112009 96899 101937 85173 Leu-Phe 285 548 959 1347 2005 68526 147889 200930 259834 327318 2555 1526 1033 1870 2914 2937 684 2017 9229 275026 286300 274553 281786 301902 293104 285598 305336 286851 307708 340902 383716 403711 411480 318268 320278 366925 300667 Leu-Tyr 131 344 498 630 850 16847 49173 80815 113050 157638 831 607 404 448 812 788 305 817 2356 132226 122021 133465 133255 138388 132182 128215 138387 137480 136953 151157 154228 179796 173486 155657 139332 166860 129874 L-Histidinol 512 567 694 852 1030 7763 11194 13874 16611 18186 800 803 739 1320 1260 1378 528 697 928 16379 16943 17317 17429 19760 19259 16589 17489 18166 16195 18053 16521 20799 20100 17334 17401 18198 17037 LPC 16:1 1439 4213 6843 9392 10715 35616 31504 30546 555 498 LPE 15:0 325 935 1080 1701 2248 3362 3918 3266 1306 928 722 1600 1712 1937 LPE 16:1 832 2614 2812 4073 5663 5561 6357 5500 8476 6916 6704 2579 2461 2577 18 LPE 18:1 1436 3887 4220 6221 6991 8344 8089 7964 9607 8314 7601 7525 5165 5173 Lys-Gln 18 88 189 281 331 28326 60575 82219 100970 107070 152 159 123 502 482 747 73 206 482 89116 89552 89351 111698 125470 114433 88206 96010 91575 89951 120653 88244 177875 167703 130315 94422 130651 95550 Lys-Gly 74 180 291 369 493 39791 78607 108264 134626 151580 286 260 223 409 594 965 141 602 1167 124559 128179 126774 161984 183582 165338 122617 134201 130765 120406 160931 122800 235412 227669 180425 130078 173549 128519 Lys-Ile 1819 4839 7441 11535 13835 433840 763638 1026115 1231695 1359693 13224 11781 9922 12982 17623 22617 5805 15294 37716 1297927 1374566 1364927 1368783 1428361 1369384 1243252 1326445 1217565 1341716 1448347 1357661 1483307 1489950 1369714 1307404 1431668 1215448 Lysine 3 4 3 6 392 603 739 928 951 9 4 3 9 16 2 18 14 1036 1044 1165 1018 674 1160 1018 1168 916 1019 925 752 898 1283 1219 930 922 935 Lys-Pro 9 24 21 1069 1613 2422 2956 3772 15 21 56 10 17 45 18 33 77 3698 3924 3760 3779 3561 2380 4327 3981 3910 3863 4450 3809 3518 4072 4376 3781 4518 3413 Lys-Ser 21 107 195 232 332 40307 73958 99749 120072 133077 157 150 125 394 528 869 109 483 975 102362 104648 105623 139017 167806 150329 99815 115036 113687 101834 140709 116447 227000 218780 160964 113214 147696 108909 Methionine 9837 31313 50714 73056 90580 272266 469338 612518 761468 892620 65847 61579 60841 133530 117347 116576 54641 80656 126399 824133 822801 854160 883758 907200 881535 827224 854464 851591 838685 922144 857104 1011003 983700 900794 859607 936931 825606 Methionine sulfoxide 788 1762 2466 3073 3818 65208 116953 166127 207076 245927 5200 4893 4261 1419 1970 2062 2177 5167 9886 287520 290244 298160 149742 172913 161514 242299 260544 256666 285248 317022 255601 205688 195949 167752 247538 267043 241321 Met-Lys/Lys-Met 32 103 141 141 7871 12373 15127 18538 20136 141 134 154 297 335 487 6 214 563 19552 18200 19590 21792 20531 21968 17614 17638 17541 19071 20212 20256 22350 23661 19564 18877 20233 18624 Met-Val 86 151 268 403 394 7496 16887 23868 33145 44412 347 252 170 190 487 487 161 373 1680 30595 29130 31030 44899 43112 45028 28555 28915 29940 35814 41588 32198 67768 63466 53441 35114 41941 32147 myristoleate 942 1090 961 902 1017 981 1050 1360 1750 1449 2046 1416 1851 1512 1217 1699 1631 1358 1507 1538 1837 1857 1321 1837 1507 1071 1492 1032 3617 1963 1037 1233 1076 1212 1284 1567 1354 N(6),N(6)-Dimethyl-lysine 295 742 1164 1752 2211 53538 84276 104573 129030 142783 1662 1402 1399 1988 1881 2364 934 2172 4502 140349 142025 139531 154101 150540 148051 141271 143141 139985 144080 151136 120608 167375 159384 155383 138383 156905 135329 N(6)-Methyllysine 40 16 74 72 54 10996 19186 25644 30251 33815 95 60 99 73 75 131 41 150 337 31214 32331 31928 32550 35447 33005 30766 33133 33194 31551 35470 31304 40580 39651 33652 31728 34728 30986 N1-Methyl-2-pyridone-5-carboxamide 1197 1582 1817 1932 1738 6236 10075 11403 16346 22475 2473 2063 1992 1987 2076 2102 1988 2371 2886 22424 19005 21406 31443 29613 30791 24964 22228 20747 14879 17228 17615 28193 27256 24995 23762 25760 19782 N6-Acetyllysine 3 6 16 22 12 389 402 828 993 835 49 51 57 13 11 15 9 24 33 1023 903 843 989 746 883 936 909 901 1058 1097 1107 1150 1261 1191 994 1178 988 N-6-Trimethyllysine 10484 25141 37194 50956 64806 150563 236737 300320 369530 446451 58989 53259 56012 121619 92443 93133 24521 34077 46670 432849 441753 436936 465111 453934 428349 438317 450316 449311 449360 465243 376568 491291 470663 468044 445937 488696 423910 N-Acetylarginine 7653 17771 23282 30844 34052 16320 19981 22965 25365 26927 21762 22895 23199 25159 24099 27503 56946 62688 63731 27408 29429 29087 25666 26934 26277 26640 26486 26205 28298 30263 30487 28602 27929 26043 25387 26855 25234 N-Acetylglutamic acid 335 1170 1388 2598 3220 2823 5416 6048 7970 10255 3731 4042 3664 2720 2389 1989 3189 3260 3723 8228 7498 9329 11512 10754 9104 9790 9921 10447 8738 10056 6646 12347 11045 11377 9328 11088 7492 N-Acetylhistamine 334 324 334 400 452 1465 1953 2334 2421 2658 469 442 448 444 455 479 345 421 526 2758 2907 2883 2095 2114 2118 2861 2774 2970 2911 2933 3348 2039 2194 2017 2895 2905 2839 N-Acetylhistidine 279 572 1983 1106 1324 15332 16329 16648 18270 19902 1017 939 979 742 880 1080 1053 2261 4857 24019 23865 24602 14211 12996 12855 21293 21136 21632 23527 23591 24555 12474 12407 12368 20550 21432 20702 N-Acetylleucine 74 35 131 87 148 283 576 209 135 735 119 130 79 166 146 122 111 94 257 264 446 302 696 496 537 513 185 484 358 368 781 141 353 574 348 388 Nicotinic acid 40775 77490 89619 109645 129142 524869 812084 1042822 1421580 1700734 123234 123322 85551 119639 156506 151852 66368 120172 253056 1533674 1555952 1596444 1570445 1568332 1509242 1643929 1415308 1389409 1457886 1583920 1439986 1457767 1351995 1338573 1340731 1370418 1260351 Nicotinuric acid 6 12 21 25 287 440 601 652 931 56 29 52 24 51 42 11 43 56 585 665 769 932 917 914 584 890 787 882 844 1234 1216 1114 897 912 948 647 N-Methylserotonin 25 29 46 59 65 196 344 404 666 797 85 68 68 80 67 82 44 84 85 597 661 868 710 537 713 667 721 712 703 717 629 752 818 524 643 602 704 Oleoyl-EA 1107 1037 836 1250 1247 397 700 1020 1189 1309 2225 1651 1425 704 976 688 1579 1667 632 803 87 261 748 1021 887 2692 3062 2074 181 1063 562 3993 1863 1031 2489 1663 451 Pantothenic acid 97117 211385 318957 374182 393482 351031 729765 896531 1173008 1312636 433206 334051 254500 487315 413465 499123 382585 328397 479080 1052262 949450 1111792 875931 1177098 1306709 1054819 1243097 1161224 1005472 1040664 972880 1576872 1258202 1162343 1314430 1248198 1371122 PE 30:0 187 299 314 1288 651 1845 1534 1107 1039 1223 1223 2015 2350 2118 PE 34:2 1519 5108 6970 8319 9318 4244 4714 3032 18153 16976 21626 8271 8552 8134 Phe-Glu 43 133 316 538 477 1018 2402 2716 4108 4651 862 1013 662 97 191 68 275 424 682 3307 3934 3931 7074 6603 6327 4456 4200 4426 3831 4302 4088 6122 6268 6085 3673 4490 3887 Phe-Gly 121 290 389 495 584 6070 8747 10735 12705 13909 398 291 197 345 489 552 221 459 1311 10434 10046 10669 20610 20766 19955 11762 12626 12717 10922 11481 12290 25401 24768 22170 12661 14555 12931 Phe-Ile 61 247 354 597 1134 20968 58031 79573 114663 150782 732 533 368 552 977 824 202 754 2819 120549 120210 120896 139352 138750 130744 105639 124559 118018 138997 146425 78897 192192 166213 165117 139045 157464 117307 Phe-Lys 15 38 64 55 4278 6905 8952 12320 12838 21 12 12 48 51 40 19 57 149 12367 13112 14785 13556 12127 9737 11861 12983 11789 11872 14351 12637 12136 14388 14714 13461 13952 12794 Phe-Met 111 116 103 105 133 1189 3585 5922 8148 11919 164 149 142 111 133 147 114 129 223 9507 9451 9104 9535 10097 9774 9765 10357 9952 10550 12082 14873 13857 13495 11719 10818 13392 10681 Phe-Ser 5 9 11 16 816 914 945 1056 726 30 32 19 19 42 35 16 126 774 804 857 1409 1280 924 521 584 560 1061 580 724 1081 1097 1433 584 528 777 Phe-Thr 5 14 30 44 1106 1573 1657 1686 1526 51 20 26 32 35 49 3 49 165 1484 1418 1416 2182 2226 1881 1174 1093 965 1938 1503 1328 2283 2347 2443 1148 1081 1188 Phe-Trp 10 38 1144 2604 3401 3592 5106 28 9 60 11 154 5004 4654 3854 6144 5777 5306 4517 4379 4116 4565 4352 4586 5336 6755 5517 4728 5131 4098 Phe-Tyr 44 91 64 125 4140 7858 10342 12506 16991 191 176 80 33 166 90 90 147 612 14151 15567 14543 16162 16503 14560 13509 14815 14448 15106 15761 15444 19008 18534 16753 14923 16875 13211 Pipecolic acid 942 1264 1541 2371 2439 4822 4678 4922 6648 6012 4316 3980 3807 1596 1881 2971 2071 2809 2702 6794 6421 6679 5189 6842 6276 5011 5139 5353 6358 7847 6896 6820 6544 5525 5478 5503 6264 Pro-Ala/Ala-Pro 3 3 21 3 4 870 1339 1902 2527 2877 21 13 13 14 8 10 25 2982 2727 2037 2682 2976 2858 2416 2862 2375 2763 2607 2876 3511 3086 2887 2360 2853 2308 Proline betaine 148 155 189 233 224 602 856 885 977 1033 251 232 253 307 236 317 207 291 304 585 606 621 329 679 705 498 516 583 524 567 443 621 816 377 690 487 655 Pterin 1910 5361 7378 11826 10368 21177 53207 62645 92304 136806 15080 12651 11470 14826 12238 14890 14024 12276 24433 106119 80878 90765 112983 125075 102772 95065 110527 106173 92924 114792 96486 156188 131779 128575 113366 140117 113628 Putrescine 1977 2798 3592 3943 4090 28 3 3478 3426 3539 6159 5557 5786 2212 2353 2044 32 24 72 8 8 10 24 7 Ser-Arg 167 572 797 901 40939 54426 64325 71626 78681 325 215 301 1113 1321 2062 120 1351 2731 59178 62782 62049 79067 89287 83755 63409 68073 62088 58905 76590 65056 120949 116462 89201 63650 85700 65331 Ser-Ile 934 1997 2766 3549 3962 72747 122633 145865 174246 184423 4155 3055 2102 2861 4132 5069 2009 5462 13030 170475 182750 167536 175949 206685 179534 161217 163552 172228 191988 208218 198800 218204 238308 209033 181785 186921 166307 Serine 89 187 290 270 304 4991 7090 8051 9044 10317 220 194 159 163 287 332 142 334 825 11980 12025 12210 9348 10298 9169 8510 8717 8665 12397 13112 11312 11158 10344 9431 8973 9201 8199 Serotonin 14 33 65 79 114 407 645 1041 1191 1546 140 105 81 87 101 104 46 111 244 1497 1463 1537 1412 1232 1357 1439 1423 1556 1382 1617 1305 1440 1167 1195 1487 1627 1287 Ser-Pro/Pro-Ser 521 1219 1819 2228 2725 72412 111388 141791 170465 190121 2391 2062 1569 2012 2902 3278 1216 3285 8610 182528 185077 183276 196247 209357 195964 157056 165482 161164 187812 211954 191426 243264 240896 214435 169379 189743 161171 Ser-Thr 605 1301 1976 2752 3289 16037 24293 30504 37871 43722 2270 2047 1686 5068 4046 4039 2523 3243 5076 42745 42314 41569 41196 42723 40536 36111 37152 36377 49434 51401 50255 54031 52672 46877 40305 45216 38321 Ser-Trp 1036 3639 3633 3486 2832 3302 7452 11387 15756 21571 4038 3849 3052 2466 2951 1877 3298 1899 1869 16319 17578 18280 20097 18822 19301 17389 18820 19858 19424 22585 24084 22930 22430 21638 17763 22504 18402 S-Methylcysteine S-oxide 109 207 305 357 412 41 62 76 88 113 392 414 353 681 559 640 293 395 328 71 68 83 167 39 67 70 55 114 84 252 148 109 210 102 100 223 48 sn-Glycero-3-phosphocholine 50920 108663 180620 269048 359498 4680351 7575822 9701106 11445317 12540112 351186 276872 252388 221452 313655 332475 134512 316917 864961 12375242 12505434 12576572 12518782 12681532 12462165 11886625 12215269 12095946 12690378 13365929 12398022 14039395 13669244 12626791 12202818 12728364 11915250 Sphinganine 23 61 851 Targinine 15 66 102 168 195 3238 4346 6199 7033 7896 122 119 115 155 189 303 58 174 434 7399 7289 7969 7922 8276 7865 7494 7454 7700 7633 7076 7066 8824 8240 7806 7378 7662 7520 Taurine 81 144 218 225 322 1541 2892 4290 5265 6796 265 214 245 172 266 222 156 344 543 6451 5939 6091 6105 6713 6553 6107 6480 6525 6348 6673 6402 7241 7540 6042 6162 7218 5713 Thiamine 113619 270526 415847 605909 708565 84891 158406 209335 259668 295773 742405 651405 674833 1436673 1200435 966077 333200 359650 381598 283625 281645 287399 302544 311010 299415 284791 283275 291921 283440 296388 276709 328748 325592 311458 281463 308564 277251 Thr-Arg 128 669 2037 3098 4272 125390 165010 187895 207731 225985 1751 1856 1476 3634 4926 7519 860 4763 10816 190721 195961 189169 235554 245756 228975 202529 211948 193191 191523 215716 201694 293479 287200 240859 197141 241950 202068 Threonine 482 674 859 895 1003 11470 12741 12549 12289 11864 981 991 1103 619 834 873 736 1293 2073 29133 31372 29706 8394 9518 8911 8330 8200 8595 28896 29694 32050 10604 9831 9039 8154 7752 8598 Thr-Gln 4 12 618 1421 1651 1755 2062 10 77 1703 1476 1750 1566 1563 1421 1664 1746 1385 2109 2259 2572 2851 2678 2442 1909 2363 1931 Thr-Glu 34 1230 2197 3506 3917 4532 77 4520 4656 4111 3846 4974 4997 3438 3425 3743 4677 4431 5295 6275 4604 6074 4084 4051 3958 Thr-Ile 512 1340 2007 2787 3312 61003 113420 140942 178117 199476 3412 2467 1642 2299 3269 3611 1284 3842 11595 164177 163008 166596 208919 211401 209389 152244 151203 157650 190442 202930 169062 309240 297959 256298 167160 190538 163727 Thr-Pro 555 1266 2024 2747 3468 56487 85230 110999 129409 143947 3304 2823 2168 2479 3924 4689 1101 3926 10171 137401 140981 138246 154954 162017 155302 120031 124401 125082 139544 150751 141118 179482 176399 153735 124130 135722 120500 Thr-Thr 103 228 446 472 774 12015 19660 23637 28180 31354 368 219 92 715 718 749 234 630 2024 33205 33433 31692 24309 25872 28115 25618 28000 25966 36519 37884 38278 36514 36185 32232 28352 31489 28181 Thr-Trp 35 39 71 65 139 3575 13731 28166 39165 50339 166 84 49 95 129 123 38 188 347 46349 44484 45403 44478 49174 46140 41185 45152 45068 49067 49469 34257 51324 50390 46520 45197 53518 43723 Thr-Tyr 23 99 127 170 230 7249 20011 29766 41094 60626 265 133 58 133 379 271 72 434 1099 45144 41960 46955 59950 56226 56857 37769 43792 44787 40679 50206 37616 68170 62845 59924 48434 53514 43076 Triethanolamine 3680 3157 6121 4081 3053 1814 1620 1344 1600 1526 876 11990 2281 2684 2046 1306 771 1076 948 1425 422 1001 2736 331 1008 3629 737 804 511 1736 1947 866 414 755 4956 526 699 Triisopropanolamine 2939 1338 1356 1787 2135 1117 726 597 738 1086 1938 1889 1671 1502 2275 1638 2078 1289 1239 812 480 971 220 313 658 968 518 650 657 462 1030 426 578 511 275 192 643 Trp-Gly 45 152 255 314 431 7647 16916 25208 31845 42405 372 274 219 238 425 709 169 706 1664 40700 33264 39100 40586 38788 40095 33932 37653 35633 35791 41063 32069 44264 41311 40710 38269 39493 34150 Trp-Val 34 89 181 285 398 9884 19605 26800 37724 52419 572 301 200 224 433 389 90 388 1405 40535 41173 40379 55131 50447 49452 39222 42211 42861 39905 45954 39411 64751 61759 55140 48372 55308 40648 Tryptamine 81 112 127 163 207 403 699 833 978 1351 179 160 127 205 184 178 124 191 272 1404 1381 1460 942 967 969 1370 1452 1457 1496 1539 1906 961 961 911 1397 1432 1364 Tyramine 208 207 135 210 193 252 355 387 459 462 230 202 229 197 202 190 263 218 220 540 471 477 449 464 520 459 547 421 478 418 973 509 548 449 488 532 501 Tyr-Leu 93 268 480 628 1054 22629 39751 55646 72568 98664 995 654 420 509 936 981 216 845 3254 86084 87142 85376 93003 91439 85205 80338 86693 84004 88262 93248 84550 110393 101883 93127 93430 102898 80372 Lys-Tyr 54 105 301 312 368 34673 70982 97286 124813 140033 427 347 241 357 458 763 128 414 1233 132044 132035 136462 144256 158875 153427 123589 129906 129283 131491 157177 102725 187428 181693 160067 132577 163205 122273 Tyrosine 17 41 39 52 53 445 1080 1705 2499 3375 81 71 67 68 72 92 39 68 109 2799 2436 2751 2596 3009 2795 2456 2503 2613 2690 3251 3132 3886 3630 3163 3008 3410 2749 Tyr-Pro 1444 8770 12463 17230 19764 191453 261379 295199 279481 213596 18678 14728 9964 13995 23986 27355 8415 30453 78969 351160 331746 344314 142476 138325 147157 153723 125812 137932 322196 341391 329514 119438 127288 143028 131669 114688 142449 Tyr-Tyr 4 10 1166 1710 2135 3017 4234 1 2 3 1 72 2937 3490 3634 4181 3752 3649 2958 3270 3012 3347 3835 4260 4689 4513 3820 3486 3739 3083 Tyr-Val 265 315 376 416 512 8358 24275 39788 52000 72409 543 407 310 386 450 472 262 465 1268 59153 56395 61028 62568 62579 60365 57688 63824 64562 64272 70806 69274 84028 79213 73387 67331 76436 60611 Urocanic acid 2631 2223 380190 2449 4329 2401 3705 3948 5909 4894 3021 2146 2009 2670 2126 2257 1255 3112 3132 3902 3962 4135 4358 6828 2867 4750 9946 8921 3764 8060 4833 4642 10139 4160 9749 5002 3823 Val-Ala 3 391 335 333 400 676 8 9 5 27 633 520 511 497 459 566 748 351 385 618 652 821 895 808 770 455 896 457 Val-Arg/Val-Arg 428 1063 2039 2858 3860 205278 296350 372183 405405 448624 2289 1773 1365 3204 4307 5723 1045 4073 13699 423484 457661 482629 476530 467262 438540 448380 439948 430633 458842 443822 438052 504984 484332 466877 421304 461476 418504 Val-Asn 92 308 458 598 801 17689 26461 35409 43292 51354 683 454 268 343 786 805 200 709 2643 54844 55547 52043 44322 45797 44851 39617 43066 43437 62954 68710 62189 60727 60914 52713 46853 52529 46300 Val-Asp 40 109 147 94 185 1371 1918 3063 3969 5695 183 168 150 73 99 146 77 131 262 6552 5426 5451 5028 5326 4768 4267 5175 4877 5674 7596 8963 6822 6718 4939 4682 6022 4714 Val-Gln 252 537 816 1108 1382 43419 58433 76196 91545 101410 1244 969 684 876 1459 1465 473 1475 4359 103071 106540 101584 84581 92382 89084 77146 78670 79284 123390 132883 122101 131519 126901 108006 93663 106573 90004 Val-Gly 28 21 4069 6768 8712 9935 11444 15 20 46 56 119 896 13087 13581 12961 10196 9732 9761 9338 10137 9298 13714 15879 16121 12930 13576 12962 11032 12552 10531 Val-His 49 176 405 509 756 25573 43478 56801 67857 78742 386 413 225 336 549 786 152 839 2009 71499 73603 72219 73172 79893 74721 69984 70528 66804 76104 81640 66199 88904 90861 81282 72517 82803 70277 Val-Pro 2701 6498 8397 10149 12107 99024 133789 163528 188651 203674 11601 9163 7918 8794 12047 12630 5638 12496 25352 218608 215423 222416 158982 178017 165967 177250 170044 169393 247655 267197 250964 223945 214286 196660 199338 191867 190354 Val-Ser 114 95 506 469 393 9558 13187 16702 18735 21338 288 334 146 306 459 462 166 536 1738 22840 22513 23360 19528 20134 20801 17684 17993 17029 25551 29598 26524 22645 23312 21747 21255 21318 19862 D-N-Acetylgalactosamine 429 1334 1460 2054 2314 3429 6938 9916 14770 18331 2549 2972 2129 1852 1915 1768 1441 1689 2607 19387 16830 19536 21242 19967 14365 14513 17779 18086 14724 16300 16299 20266 18328 17894 15962 17626 15948 Norharmane 214976 513428 717368 1017941 1160749 33959 62965 91022 120826 146235 1841996 1793866 1579542 482947 392944 352879 1655044 1791810 1789096 173882 167006 178441 53180 54169 52253 185140 199062 196401 180481 193694 198068 71437 66714 70207 199019 221438 182463 5-hydroxytryptophan 71 158 238 276 378 954 1359 1405 1301 1408 314 322 239 542 710 420 172 235 514 2161 1295 2680 3256 1212 982 2909 1680 2003 2610 1178 3891 760 934 2762 2494 3049 1301 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID Phenylalanine-d8 [iSTD] HP_QIVpar_0008103 174.1365 6.69 internal standard Valine-d8 [iSTD] HP_QIVpar_0009245 126.1365 7.37 internal standard N6-Methyladenosine HP_QIVpar_0005919 282.1198 4.5 3-hydroxynorvaline HP_QIVpar_0009723 134.0812 7.56 3-Methoxytyramine HP_QIVpar_0007634 168.1019 6.35 HMDB0000022 3-Methylhistidine HP_QIVpar_0012758 170.0924 9.71 HMDB0000479 5-Methylcytosine HP_QIVpar_0007469 126.0662 6.22 HMDB0002894 Acetaminophen HP_QIVpar_0001892 152.0706 1.82 Agmatine HP_QIVpar_0011963 131.1292 9.03 Ala-Ala HP_QIVpar_0010224 161.0921 7.82 HMDB0003459 Ala-Arg HP_QIVpar_0012363 246.1562 9.38 HMDB0028702 Ala-Glu HP_QIVpar_0009958 219.0976 7.66 HMDB0003764 Ala-His HP_QIVpar_0012502 227.1139 9.49 HMDB0028689 Ala-Ile HP_QIVpar_0009018 203.1391 7.29 HMDB0028900 Ala-Lys HP_QIVpar_0012560 218.1499 9.54 HMDB0028944 Ala-Met HP_QIVpar_0009249 221.0955 7.37 HMDB0028693 Alanine HP_QIVpar_0010095 90.055 7.72 HMDB0000161 Ala-Phe HP_QIVpar_0008744 237.1235 7.13 HMDB0028988 Ala-Thr/Thr-Ala HP_QIVpar_0010416 191.1027 7.88 HMDB0028697 Arginine HP_QIVpar_0011617 175.1189 8.69 Arg-Met HP_QIVpar_0011844 306.1596 8.89 Arg-Pro HP_QIVpar_0012997 272.1718 9.98 HMDB0028717 Asn-Arg HP_QIVpar_0012522 289.162 9.5 HMDB0028725 Asparagine HP_QIVpar_0010199 133.0608 7.8 HMDB0000168 Aspartic acid HP_QIVpar_0010055 134.0448 7.72 HMDB0000191 Atenolol HP_QIVpar_0008227 267.1704 6.79 Betaine HP_QIVpar_0011816 118.0861 8.86 HMDB0000043 Biliverdin HP_QIVpar_0001774 583.2548 1.8 Biotin HP_QIVpar_0005067 245.0955 3.6 HMDB0000030 C16 Sphinganine HP_QIVpar_0007145 274.2741 5.95 C16 Sphingosine HP_QIVpar_0007015 272.2585 5.82 C17 Sphinganine HP_QIVpar_0006885 288.2898 5.73 C20 Sphingosine HP_QIVpar_0007167 328.3211 5.98 C22 Sphingosine HP_QIVpar_0006749 356.3524 5.62 Caffeine HP_QIVpar_0004447 195.0877 2.98 CAR 18:0 HP_QIVpar_0007034 428.3735 5.83 CAR DC3:0;2Me HP_QIVpar_0011430 262.1285 8.54 Carnitine HP_QIVpar_0011638 162.1125 8.71 HMDB0000062 Choline HP_QIVpar_0010881 104.1068 8.17 HMDB0000097 Citrulline HP_QIVpar_0010980 176.1031 8.23 HMDB0000904 Creatine HP_QIVpar_0010947 132.0768 8.22 HMDB0000064 Creatinine HP_QIVpar_0007710 114.0662 6.41 HMDB0000562 Cytidine HP_QIVpar_0006965 244.0929 5.79 HMDB0000089 Cytosine HP_QIVpar_0007337 112.0506 6.12 Deoxyadenosine HP_QIVpar_0006271 252.1092 5.1 HMDB0000101 Deoxycytidine HP_QIVpar_0007134 228.098 5.94 HMDB0000014 DG 36:2 HP_QIVpar_0000909 638.5716 1.41 DOPA HP_QIVpar_0009899 198.0761 7.62 Ectoine HP_QIVpar_0011781 143.0816 8.82 Glu-Ile HP_QIVpar_0009061 261.1446 7.3 HMDB0028906 Gly-Arg HP_QIVpar_0012251 232.1405 9.31 Gly-Pro HP_QIVpar_0011536 173.0922 8.62 HMDB0000721 Guanosine HP_QIVpar_0006332 284.0991 5.19 HMDB0000133 hemin HP_QIVpar_0006116 616.1764 4.82 Carnosine HP_QIVpar_0012142 227.114 9.23 HMDB0000033 His-Ile HP_QIVpar_0011451 269.1608 8.55 His-Phe HP_QIVpar_0011117 303.1453 8.34 HMDB0028892 His-Pro HP_QIVpar_0012985 253.1296 9.95 HMDB0029019 Histidine HP_QIVpar_0011956 156.0768 9.02 HMDB0000177 His-Val HP_QIVpar_0011863 255.1452 8.92 HMDB0028898 Homocitrulline HP_QIVpar_0010941 190.1186 8.21 HMDB0000679 Hydroxyproline HP_QIVpar_0009375 132.0655 7.42 Hypoxanthine HP_QIVpar_0006044 137.0457 4.72 Ile-Gln HP_QIVpar_0010671 260.1606 8.01 Ile-Met HP_QIVpar_0008239 263.1424 6.8 HMDB0028913 Leu-Phe HP_QIVpar_0007832 279.1704 6.5 HMDB0013243 Leu-Tyr HP_QIVpar_0007955 295.1654 6.59 HMDB0028941 L-Histidinol HP_QIVpar_0011931 142.0976 8.98 HMDB0003431 LPC 16:1 HP_QIVpar_0010193 494.3242 7.79 LPE 15:0 HP_QIVpar_0007569 440.2772 6.28 LPE 16:1 HP_QIVpar_0007529 452.2772 6.25 LPE 18:1 HP_QIVpar_0007439 480.3084 6.18 Lys-Gln HP_QIVpar_0012701 275.1714 9.64 HMDB0028949 Lys-Gly HP_QIVpar_0012647 204.1342 9.61 HMDB0028951 Lys-Ile HP_QIVpar_0011843 260.1969 8.89 HMDB0028954 Lysine HP_QIVpar_0011894 147.1128 8.95 Lys-Pro HP_QIVpar_0002552 244.1657 10.44 Lys-Ser HP_QIVpar_0012433 234.1449 9.42 HMDB0029044 Methionine HP_QIVpar_0008461 150.0584 6.97 HMDB0000696 Methionine sulfoxide HP_QIVpar_0011401 166.0533 8.52 HMDB0002005 Met-Lys/Lys-Met HP_QIVpar_0011959 278.1533 9.02 HMDB0028957 Met-Val HP_QIVpar_0008686 249.1268 7.1 HMDB0029133 myristoleate HP_QIVpar_0001179 227.2006 1.59 HMDB0002000 N(6),N(6)-Dimethyl-lysine HP_QIVpar_0002315 175.1442 10.12 HMDB0013287 N(6)-Methyllysine HP_QIVpar_0012584 161.1285 9.56 HMDB0002038 N1-Methyl-2-pyridone-5-carboxamide HP_QIVpar_0005439 153.0659 4.01 HMDB0004193 N6-Acetyllysine HP_QIVpar_0010787 189.1234 8.1 N-6-Trimethyllysine HP_QIVpar_0002776 189.1596 11.08 HMDB0001325 N-Acetylarginine HP_QIVpar_0010764 217.1295 8.08 HMDB0004620 N-Acetylglutamic acid HP_QIVpar_0005723 190.071 4.31 N-Acetylhistamine HP_QIVpar_0011561 154.0975 8.63 N-Acetylhistidine HP_QIVpar_0010981 198.0849 8.23 HMDB0032055 N-Acetylleucine HP_QIVpar_0003917 174.1126 2.49 HMDB0011756 Nicotinic acid HP_QIVpar_0004884 124.0394 3.44 Nicotinuric acid HP_QIVpar_0007549 181.0608 6.28 N-Methylserotonin HP_QIVpar_0007965 191.1179 6.6 Oleoyl-EA HP_QIVpar_0001705 326.3055 1.79 Pantothenic acid HP_QIVpar_0004279 220.118 2.83 HMDB0000210 PE 30:0 HP_QIVpar_0006526 664.4908 5.39 PE 34:2 HP_QIVpar_0006420 716.5219 5.31 Phe-Glu HP_QIVpar_0009173 295.129 7.33 HMDB0028994 Phe-Gly HP_QIVpar_0009005 223.1078 7.28 HMDB0028995 Phe-Ile HP_QIVpar_0007521 279.1704 6.25 HMDB0028998 Phe-Lys HP_QIVpar_0011854 294.1813 8.91 Phe-Met HP_QIVpar_0007900 297.1269 6.56 Phe-Ser HP_QIVpar_0008826 253.1184 7.17 HMDB0028699 Phe-Thr HP_QIVpar_0008798 267.1341 7.15 HMDB0029005 Phe-Trp HP_QIVpar_0007402 352.1656 6.16 Phe-Tyr HP_QIVpar_0007568 329.1497 6.28 Pipecolic acid HP_QIVpar_0009945 130.0863 7.65 Pro-Ala/Ala-Pro HP_QIVpar_0011392 187.1077 8.51 Proline betaine HP_QIVpar_0011914 144.1019 8.96 Pterin HP_QIVpar_0005952 164.0567 4.55 HMDB0000802 Putrescine HP_QIVpar_0012211 89.1073 9.26 HMDB0001414 Ser-Arg HP_QIVpar_0012199 262.151 9.26 HMDB0028718 Ser-Ile HP_QIVpar_0009169 219.134 7.33 HMDB0029074 Serine HP_QIVpar_0009742 106.0499 7.57 HMDB0000187 Serotonin HP_QIVpar_0007715 177.1023 6.41 Ser-Pro/Pro-Ser HP_QIVpar_0011131 203.1026 8.36 HMDB0029026 Ser-Thr HP_QIVpar_0010291 207.0976 7.84 HMDB0029049 Ser-Trp HP_QIVpar_0008327 292.1294 6.88 HMDB0029050 S-Methylcysteine S-oxide HP_QIVpar_0011518 152.0386 8.6 HMDB0029432 sn-Glycero-3-phosphocholine HP_QIVpar_0002451 258.1099 10.3 HMDB0000086 Sphinganine HP_QIVpar_0007203 302.3055 6 Targinine HP_QIVpar_0012015 189.1346 9.1 HMDB0000670 Taurine HP_QIVpar_0007224 126.022 6.02 HMDB0000251 Thiamine HP_QIVpar_0012628 265.1117 9.6 HMDB0000235 Thr-Arg HP_QIVpar_0012147 276.1667 9.23 HMDB0028719 Threonine HP_QIVpar_0009662 120.0656 7.52 HMDB0000167 Thr-Gln HP_QIVpar_0011071 248.1241 8.3 Thr-Glu HP_QIVpar_0010142 249.1082 7.76 HMDB0028829 Thr-Ile HP_QIVpar_0008703 233.1497 7.11 HMDB0029065 Thr-Pro HP_QIVpar_0010720 217.1184 8.06 HMDB0029069 Thr-Thr HP_QIVpar_0010124 221.1132 7.75 HMDB0029071 Thr-Trp HP_QIVpar_0008175 306.1449 6.76 Thr-Tyr HP_QIVpar_0008652 283.129 7.07 HMDB0029073 Triethanolamine HP_QIVpar_0009921 150.1125 7.63 Triisopropanolamine HP_QIVpar_0008740 192.1594 7.13 Trp-Gly HP_QIVpar_0008647 262.1187 7.07 HMDB0029083 Trp-Val HP_QIVpar_0007679 304.1658 6.38 HMDB0029096 Tryptamine HP_QIVpar_0007340 161.1074 6.12 HMDB0000303 Tyramine HP_QIVpar_0007393 138.0914 6.16 HMDB0000306 Tyr-Leu HP_QIVpar_0007594 295.1654 6.31 HMDB0029109 Lys-Tyr HP_QIVpar_0011673 310.1763 8.73 HMDB0028963 Tyrosine HP_QIVpar_0007948 182.0812 6.59 Tyr-Pro HP_QIVpar_0009387 279.134 7.42 HMDB0029029 Tyr-Tyr HP_QIVpar_0007640 345.1447 6.35 Tyr-Val HP_QIVpar_0007953 281.1497 6.59 HMDB0029118 Urocanic acid HP_QIVpar_0005813 139.0503 4.4 HMDB0000301 Val-Ala HP_QIVpar_0009870 189.1235 7.61 Val-Arg/Val-Arg HP_QIVpar_0012091 274.1874 9.17 HMDB0029121 Val-Asn HP_QIVpar_0010459 232.1293 7.9 HMDB0029122 Val-Asp HP_QIVpar_0009755 233.1132 7.57 HMDB0028766 Val-Gln HP_QIVpar_0010529 246.1449 7.93 HMDB0029125 Val-Gly HP_QIVpar_0009986 175.1078 7.68 HMDB0029127 Val-His HP_QIVpar_0012198 255.1452 9.26 HMDB0029129 Val-Pro HP_QIVpar_0009872 215.1391 7.61 HMDB0029030 Val-Ser HP_QIVpar_0009923 205.1183 7.63 HMDB0029136 D-N-Acetylgalactosamine HP_QIVpar_0006380 204.0867 5.26 Norharmane HP_QIVpar_0006992 169.0759 5.81 5-hydroxytryptophan HP_QIVpar_0007785 221.092 6.47 METABOLITES_END #END