#METABOLOMICS WORKBENCH neo_009_20210802_113751 DATATRACK_ID:2785 STUDY_ID:ST001897 ANALYSIS_ID:AN003078 PROJECT_ID:PR001193 VERSION 1 CREATED_ON August 3, 2021, 2:19 pm #PROJECT PR:PROJECT_TITLE Untargeted metabolomics to understand metabolism of local source of insulin in PR:PROJECT_TITLE the eye governed by phagocytosis and starvation PR:PROJECT_TYPE Untargeted Metabolomics (UPLC-MS/MS) PR:PROJECT_SUMMARY Untargeted metabolite analysis was performed on a Thermo Orbitrap IDX Tribrid MS PR:PROJECT_SUMMARY to understand changes in metabolites in eye retina and RPE tissue during PR:PROJECT_SUMMARY starvation. This study also probes the role of certain metabolites during PR:PROJECT_SUMMARY phagocytosis. PR:INSTITUTE University of Virginia PR:DEPARTMENT Center of Cell Clearance , Microbiology, Immunology, and Cancer Biology PR:LABORATORY Kodi Ravichandraan Lab PR:LAST_NAME Etchegaray PR:FIRST_NAME Iker PR:ADDRESS Department of Microbiology, Immunology, and Cancer Biology, University of PR:ADDRESS Virginia PR:EMAIL jie3c@virginia.edu; kr4h@virginia.edu; nw5es@virginia.edu PR:PHONE 4023109931 #STUDY ST:STUDY_TITLE A local source of insulin in the eye governed by phagocytosis and starvation ST:STUDY_SUMMARY Untargeted metabolite analysis was performed on a Thermo Orbitrap IDX Tribrid MS ST:STUDY_SUMMARY to understand changes in metabolites in eye retina and RPE tissue during ST:STUDY_SUMMARY starvation. This study also probes the role of certain metabolites during ST:STUDY_SUMMARY phagocytosis. ST:INSTITUTE University of Virginia ST:DEPARTMENT Center of Cell Clearance , Microbiology, Immunology, and Cancer Biology ST:LABORATORY Kodi Ravichandraan Lab ST:LAST_NAME Etchegaray ST:FIRST_NAME Iker ST:ADDRESS Center of Cell Clearance , Microbiology, Immunology, and Cancer Biology ST:EMAIL kr4h@virginia.edu; jie3c@virginia.edu; nw5es@virginia.edu; ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 2 ST:STUDY_TYPE Untargeted Metabolomics ST:PHONE 4023109931 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - Sample_n_001 group:WT_Retina RAW_FILE_NAME=x03042021x_neg_001; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_002 group:WT_RPE RAW_FILE_NAME=x03042021x_neg_002; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_003 group:KO_Retina RAW_FILE_NAME=x03042021x_neg_003; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_004 group:KO_RPE RAW_FILE_NAME=x03042021x_neg_004; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_005 group:WT_Retina RAW_FILE_NAME=x03042021x_neg_005; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_006 group:WT_RPE RAW_FILE_NAME=x03042021x_neg_006; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_007 group:KO_Retina RAW_FILE_NAME=x03042021x_neg_007; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_008 group:KO_RPE RAW_FILE_NAME=x03042021x_neg_008; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_009 group:WT_Retina RAW_FILE_NAME=x03042021x_neg_009; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_010 group:WT_RPE RAW_FILE_NAME=x03042021x_neg_010; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_011 group:KO_Retina RAW_FILE_NAME=x03042021x_neg_011; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_012 group:KO_RPE RAW_FILE_NAME=x03042021x_neg_012; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_013 group:WT_Retina RAW_FILE_NAME=x03042021x_neg_013; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_014 group:WT_RPE RAW_FILE_NAME=x03042021x_neg_014; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_015 group:KO_Retina RAW_FILE_NAME=x03042021x_neg_015; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_016 group:KO_RPE RAW_FILE_NAME=x03042021x_neg_016; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_017 group:WT_Retina RAW_FILE_NAME=x03042021x_neg_017; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_018 group:WT_RPE RAW_FILE_NAME=x03042021x_neg_018; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_019 group:KO_Retina RAW_FILE_NAME=x03042021x_neg_019; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_020 group:KO_RPE RAW_FILE_NAME=x03042021x_neg_020; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_QC1 group:QC RAW_FILE_NAME=x03042021x_neg_QC1; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_QC2 group:QC RAW_FILE_NAME=x03042021x_neg_QC2; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_QC3 group:QC RAW_FILE_NAME=x03042021x_neg_QC3; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_QC4 group:QC RAW_FILE_NAME=x03042021x_neg_QC4; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_n_QC5 group:QC RAW_FILE_NAME=x03042021x_neg_QC5; ionizationMode=Negative SUBJECT_SAMPLE_FACTORS - Sample_p_001 group:WT_Retina RAW_FILE_NAME=x03042021x_pos_001; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_002 group:WT_RPE RAW_FILE_NAME=x03042021x_pos_002; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_003 group:KO_Retina RAW_FILE_NAME=x03042021x_pos_003; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_004 group:KO_RPE RAW_FILE_NAME=x03042021x_pos_004; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_005 group:WT_Retina RAW_FILE_NAME=x03042021x_pos_005; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_006 group:WT_RPE RAW_FILE_NAME=x03042021x_pos_006; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_007 group:KO_Retina RAW_FILE_NAME=x03042021x_pos_007; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_008 group:KO_RPE RAW_FILE_NAME=x03042021x_pos_008; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_009 group:WT_Retina RAW_FILE_NAME=x03042021x_pos_009; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_010 group:WT_RPE RAW_FILE_NAME=x03042021x_pos_010; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_011 group:KO_Retina RAW_FILE_NAME=x03042021x_pos_011; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_012 group:KO_RPE RAW_FILE_NAME=x03042021x_pos_012; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_013 group:WT_Retina RAW_FILE_NAME=x03042021x_pos_013; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_014 group:WT_RPE RAW_FILE_NAME=x03042021x_pos_014; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_015 group:KO_Retina RAW_FILE_NAME=x03042021x_pos_015; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_016 group:KO_RPE RAW_FILE_NAME=x03042021x_pos_016; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_017 group:WT_Retina RAW_FILE_NAME=x03042021x_pos_017; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_018 group:WT_RPE RAW_FILE_NAME=x03042021x_pos_018; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_019 group:KO_Retina RAW_FILE_NAME=x03042021x_pos_019; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_020 group:KO_RPE RAW_FILE_NAME=x03042021x_pos_020; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_QC1 group:QC RAW_FILE_NAME=x03042021x_pos_QC1; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_QC2 group:QC RAW_FILE_NAME=x03042021x_pos_QC2; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_QC3 group:QC RAW_FILE_NAME=x03042021x_pos_QC3; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_QC4 group:QC RAW_FILE_NAME=x03042021x_pos_QC4; ionizationMode=Positive SUBJECT_SAMPLE_FACTORS - Sample_p_QC5 group:QC RAW_FILE_NAME=x03042021x_pos_QC5; ionizationMode=Positive #COLLECTION CO:COLLECTION_SUMMARY Overnight fasted mice were euthanized with avertin after light onset. Five CO:COLLECTION_SUMMARY replicates each of both Retinal and RPE tissues (from wild type and knock out CO:COLLECTION_SUMMARY mice) were harvested/dissected, flash frozen and stored in -80 ºC until CO:COLLECTION_SUMMARY extraction. Tissues were thawed on ice and extracted using methanol:chloroform CO:COLLECTION_SUMMARY (2:1) at 4C and phase separated using water. Top aq. phase was recovered as CO:COLLECTION_SUMMARY metabolite mixture and dried overnight in speedVac and reconstituted in 100 µL CO:COLLECTION_SUMMARY of 0.1% Formic acid in water. Ten µl from each tube was removed to create a CO:COLLECTION_SUMMARY pooled QC sample that was injected at the beginning and end of the MS sequence CO:COLLECTION_SUMMARY run and additional QC samples were injected after every 5 sample injection. CO:SAMPLE_TYPE Eye tissue #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Overnight fasted mice were euthanized with avertin after light onset. Five SP:SAMPLEPREP_SUMMARY replicates each of both Retinal and RPE tissues (from wild type and knock out SP:SAMPLEPREP_SUMMARY mice) were harvested/dissected, flash frozen and stored in -80 ºC until SP:SAMPLEPREP_SUMMARY extraction. Tissues were thawed on ice and extracted using methanol:chloroform SP:SAMPLEPREP_SUMMARY (2:1) at 4C and phase separated using water. Top aq. phase was recovered as SP:SAMPLEPREP_SUMMARY metabolite mixture and dried overnight in speedVac and reconstituted in 100 µL SP:SAMPLEPREP_SUMMARY of 0.1% Formic acid in water. Ten µl from each tube was removed to create a SP:SAMPLEPREP_SUMMARY pooled QC sample that was injected at the beginning and end of the MS sequence SP:SAMPLEPREP_SUMMARY run and additional QC samples were injected after every 5 sample injection. SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH polar CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:FLOW_GRADIENT 0-8 minutes 50% B, 8 – 13 minutes held at 98% B, 13.1 to 15.0 minutes revert CH:FLOW_GRADIENT to 0% B to re-equilibration for next injection CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 30C CH:SOLVENT_A 0.1% Formic acid in water CH:SOLVENT_B 0.1% Formic acid in Methanol #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Orbitrap IDX MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Conventional DDA mode was used for data acquisition and samples were randomized MS:MS_COMMENTS during extraction and analysis on the mass spectrometer. The injection volume MS:MS_COMMENTS was 5 µL. ESI source condition were set as follows: Ion source type: H-ESI; MS:MS_COMMENTS positive ion voltage set at 3500 and negative at 2500. Sheath gas was set at 35 MS:MS_COMMENTS and auxiliary gas at 7. Ion transfer tube temperature was set at 275 °C while MS:MS_COMMENTS the vaporizer temperature was set at 320 °C. Data was acquired in full MS mode MS:MS_COMMENTS (1 µscan) at a resolution of 120,000 with a scan range of 67-1000 m/z at a MS:MS_COMMENTS normalized AGC Target of 25% and 50 millisecond of maximum injection time was MS:MS_COMMENTS allowed. RF lens amplitude was set at 35%. Tandem MS/MS performed by applying MS:MS_COMMENTS quadrupole isolation with an isolation window of 1.6 m/z. Activation type was MS:MS_COMMENTS set at HCD and masses were fragmented with HCD Assisted Collision Energy (%) of MS:MS_COMMENTS 15,35,50. Fragment masses were detected by Orbitrap at a resolution of 30,000. MS:MS_COMMENTS For data analysis, Thermo *.RAW files were converted to open source *.mzML MS:MS_COMMENTS format using msConvert software MS:MS_COMMENTS (http://proteowizard.sourceforge.net/download.html) and brought into MS-DIAL MS:MS_COMMENTS software for analysis (http://prime.psc.riken.jp/compms/msdial/main.html). MS:MS_COMMENTS MS-DIAL analysis parameters were as follows: MS1 tolerance was set at 0.01 Da MS:MS_COMMENTS and Ms2 tolerance at 0.025 Da. Data was collected from 0-15 min at a mass range MS:MS_COMMENTS from 50-1000 Da. Peak detection was performed with a minimum peak height of MS:MS_COMMENTS 1x105 and mass slice width of 0.1 Da. Metabolites were identified by searching MS:MS_COMMENTS the MS2 spectra in MS-DIAL public database (290,915 records for positive and MS:MS_COMMENTS 36,848 entries for negative mode; Version 14) using a mass tolerance of 0.01 Da MS:MS_COMMENTS for MS1 and 0.05 Da for MS/MS with identification score cutoff of 60%. MS:MS_COMMENTS Additionally, peaks were also searched against in-house IROA library (in both MS:MS_COMMENTS positive and negative mode) with a mass tolerance of 0.01, identification cutoff MS:MS_COMMENTS of 90% and RT tolerance of 0.5 min (Mass Spectrometry Metabolite Library of MS:MS_COMMENTS Standards (MSMLS); http://iroatech.com/). For peak alignment maximum retention MS:MS_COMMENTS tolerance was set at 0.2 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples Sample_p_001 Sample_p_002 Sample_p_003 Sample_p_004 Sample_p_005 Sample_p_006 Sample_p_007 Sample_p_008 Sample_p_009 Sample_p_010 Sample_p_011 Sample_p_012 Sample_p_013 Sample_p_014 Sample_p_015 Sample_p_016 Sample_p_017 Sample_p_018 Sample_p_019 Sample_p_020 Sample_p_QC1 Sample_p_QC2 Sample_p_QC3 Sample_p_QC4 Sample_p_QC5 Factors group:WT_Retina group:WT_RPE group:KO_Retina group:KO_RPE group:WT_Retina group:WT_RPE group:KO_Retina group:KO_RPE group:WT_Retina group:WT_RPE group:KO_Retina group:KO_RPE group:WT_Retina group:WT_RPE group:KO_Retina group:KO_RPE group:WT_Retina group:WT_RPE group:KO_Retina group:KO_RPE group:QC group:QC group:QC group:QC group:QC BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE (IORA) 306095 243.8007813 276064 243.8007813 299529 243.8007813 212795 243.8007813 238940 243.8007813 263754 243.8007813 249018 5294 385136 243.8007813 265536 243.8007813 188268 243.8007813 97530 79731 91870 96039 121124 URIDINE 5'-DIPHOSPHATE (IORA) 165584 305557 178022 205781 195371 160722 126954 132629 278847 244309 165052 335676 192306 170492 312315 251201 172648 252223 206834 202779 209554 220677 190628 189785 183152 S-ADENOSYLHOMOCYSTEINE (IORA) 247294 8323 151908 5273 176539 2404 103476 4110 142013 3034 129089 214.461792 155905 2519 263010 214.461792 164451 214.461792 130766 2145 71126 50559 26405 25555 29087 L-Glutamic acid 8679973 3287 6736082 22069 9292237 41343 7185274 44700 5686175 23028 5893987 11693 9578563 48983 10080308 44822 9320308 53805 8038388 37001 2567634 3232865 2881736 3409652 3122512 Glycine 2840466 683485 2027052 486158 2460752 405621 1322034 375110 2154330 413545 1259324 358059 2542710 284552 2049511 291274 867148 188301 1663306 394695 1115826 1126982 1043502 1213929 1148693 LYSINE (IORA) 4816986 1748663 4189132 1393250 4830226 1543806 3466880 1621910 3604705 1083341 3895596 1398999 5708468 2110393 6455385 1711762 4156883 1424524 4943396 1289831 2573127 2681010 2569712 2465006 2622980 Aspartic acid 32410192 1116171 27391750 1150216 34801712 1067229 24711104 643651 24525266 792945 21992046 776554 33797776 804250 35173684 644471 27399638 1173034 27641134 491562 13072026 12420670 12087676 12213993 12323912 CYTIDINE MONOPHOSPHATE (IORA) 640623 20885 611376 34331 612069 5310 439129 13957 497910 14574 554470 8385 711600 278.2243164 884625 15012 560411 9346 574012 16385 259879 252394 288298 326197 261832 ARGININE (IORA) 6454534 4078977 4467331 3277044 4560342 4029102 3865696 4035040 3899805 3321806 5315513 3852587 5739836 4589328 6730320 4325526 4945694 4138478 5037984 3673427 3977884 4100246 3898085 4204833 4123178 GLUTAMINE (IORA) 27502066 12987253 24624486 6718414 24773680 8549085 18173620 10653423 32812180 7729050 24094976 8383324 31500752 17135350 42775668 13538785 28961612 7713355 30134100 10278320 19956768 21663580 21408494 20936582 20787578 SERINE (IORA) 243894 322844 23934 194180 216990 252253 123098 273766 202327 210543 54170 268987 230346 541944 141011 449132 21297 202448 93543 301767 294839 246968 160946 250632 142675 ASCORBATE (IORA) 197670 4612 463623 5519 626544 415.060791 404041 415.060791 551207 4752 415.060791 5022 216407 415.060791 415.060791 415.060791 132189 8165 200154 4151 415.060791 415.060791 415.060791 415.060791 415.060791 L-Tryptophan 79649 2148991 134943 2104254 91117 2102675 45033 2585454 68005 1769373 104586 2126162 91648 1874221 76227 1960352 78197 1787486 65798 2301046 761817 721604 741212 782357 733609 Urea 60857272 14852027 44475808 12202440 87673552 14497841 67043452 14048576 73764088 12131733 40733480 9866649 103748656 16459680 68200384 11831955 49212548 11501338 67072088 12172910 39635468 40765224 40307292 46083672 44957748 Glycerophosphate(2) 1472195 108446 1383739 70404 2653289 125495 1630698 116903 863653 13917 698814 59240 1858847 166682 2226610 444865 1037433 69258 2736456 93499 506756 787391 887201 517537 306825 CYSTEINE (IORA) 20395 60250 1148817 9460 186233 33114 482825 12623 55524 266.3616943 74465 26312 134555 266.3616943 918113 5593 128445 24419 1417988 14966 252554 174101 200430 137491 56412 URACIL (IORA) 646503 324793 671521 322136 1111316 364704 828017 315606 373939 297367 421397 264065 780447 591940 691669 335163 595292 882320 790838 457397 463148 420384 544429 630062 444759 Uracil 50746532 12376200 37614332 11762501 48139624 11987589 47972140 12158078 20637276 9462337 30639336 9343315 30336788 11978813 50750376 9704295 38339364 13582028 47861488 9912023 21998728 22046378 22181656 22277910 22681932 Choline 333556544 206277904 366245632 166479424 431626144 206900736 388410528 190758096 326112480 171188992 306289920 183847840 380977728 221441296 425962208 218262304 300004096 252748400 457430400 201691616 283886752 289540160 293647808 297507552 294143744 BIOTIN 4649 8969 6114 13580 4760 4242 8939 3822 4145 356.3533936 72547 13801 7506 244309 45832 397203 7845 356.3533936 21857 4837 60164 51157 67500 80716 74086 PUTRESCINE (IORA) 428870 1612267 423132 1484660 111370 2143241 47454 2175393 278905 3196985 208769 2881354 380588 2467951 456565 3436813 211711 877286 303834 2092556 891200 1407289 1419113 1325800 1313723 HISTIDINE (IORA) 484933 140938 470598 60098 628489 146357 464145 116970 335299 99265 341763 45825 336257 232505 597694 127434 316780 124731 340754 108055 113227 94324 182970 249612 252986 L-Histidine 4483 230648 9538 189104 4202 267430 4559 145019 3615 210158 3371 57697 9265 115255 20076 15684 4407 63316 6278 22966 62641 64419 63077 56520 57094 GUANOSINE MONOPHOSPHATE (IORA) 1011123 7246.725 388615 7246.725 306892 7246.725 209923 7246.725 681999 7246.725 498358 7246.725 1236724 7246.725 2171700 7246.725 355493 7246.725 288792 7246.725 72467 200900 90123 102580 163866 ADENINE (IORA) 30555942 8866099 23357424 16170328 12808146 12111680 10513304 15189213 31254232 8982253 13732575 17194974 20184244 8033430 34474824 7507653 8721118 4081953 17101496 9463013 26326634 24621810 21681874 21179682 20554402 Adenine 68577744 1217848 61382172 1424273 69472664 906729 65851844 1257902 36490076 961964 49842040 1046034 44505908 1119356 76192480 926786 47466628 1367466 59921488 1038061 24717574 25862984 26093384 28015420 27479006 NICOTINAMIDE (IORA) 826327 1017809 711953 1233010 869630 1057762 693626 1132549 111462 989626 818960 1051508 90620 1106820 589241 1151672 77131 896698 826660 1069428 24313 931383 902473 1028231 723331 5'-S-Methylthioadenosine 1130312 110716 749511 79262 788003 163081 718144 230935 715404 88614 488717 51466 745275 11823 1152244 4058 781144 89268 731375 38727 393809 311291 343449 319312 301617 Thymine 1380050 501901 827985 692275 1992196 544840 1713884 662517 987725 446802 1162714 807892 2386154 795718 2210569 584601 1618392 594471 2264900 661425 894505 847852 959157 968624 949944 AGMATINE SULFATE (IORA) 393.9576416 393.9576416 393.9576416 7601 393.9576416 3940 393.9576416 5552 393.9576416 23753 393.9576416 58404 393.9576416 41587 393.9576416 339319 393.9576416 393.9576416 393.9576416 64666 8980 393.9576416 4972 4918 8365 Benzoic acid 1868401 1142871 1322016 1115141 2127662 1213419 1465553 1232492 1103346 979165 1444628 989514 1787300 1118128 2226917 974586 3440867 1931013 1355064 926764 1240812 1260558 1292028 1357140 1375876 GUANINE (IORA) 75192152 3671273 46556336 1959158 39023268 1706440 36349812 2053104 28869874 1403030 24179052 2474029 30567344 3234279 70886600 3351540 19240650 699732 59142260 2093363 39879272 33118390 26567248 26069716 24779986 Taurine 143956080 50806056 132241808 26001896 120276976 26399230 108945168 30564722 155576592 26159012 117116912 27556008 146361184 57896728 163769488 48503380 85859112 18564812 141584048 36420684 105795984 111234736 113217528 110956488 110834184 SORBOSE (IORA) 286816 415921 135219 465011 90521 317443 349948 258202 138742 384556 120786 97884 216415 720593 321435 152552 227492 329711 369524 428220 138259 464223 308829 357883 268293 PYRIDOXAL (IORA) 798189 541245 504004 422334 355098 665869 413475 579734 465412 423920 709554 515655 353162 473816 553214 401267 824068 491365 303569 377253 520920 495758 508328 508564 589135 NICOTINATE (IORA) 273567 278502 128996 313403 149790 168476 266595 176090 289511 322282 292180 125464 319180 196246 311831 263942 295197 310417 381252 287382 211101 139670 268923 254204 282661 HYPOXANTHINE (IORA) 114818712 166792544 114492712 150502432 117422896 163048160 110126064 159676864 103537808 151870960 111092056 147400768 131315992 177252064 139495184 152637008 128567992 177357536 137019168 154487360 127875160 128824096 131540456 129458128 129081688 HOMOSERINE (IORA) 2105968 2615564 1401980 1567547 1927291 1898281 1656257 2158524 1626693 1333806 1784362 1659221 2119033 3176989 2395708 2668756 999729 1593586 1924013 1879604 1968082 1857653 1879113 1765794 1777614 D-Mannose-6-phosphate 602281 414798 517108 395572 439495 303692 234129 329494 405511 234460 210066 171622 651513 389342 572492 236211 142803 149383 493520 125911 376534 352892 327518 189019 167810 Aniline 56755 80073 45749 63716 73252 115846 65963 85132 43193 92674 146748 110574 60344 171450 136782 158791 103333 101680 193910 115540 137143 162958 188993 179915 188923 INOSINE (IORA) 3627374 3871818 3530401 3608337 4535626 3263800 3617545 3719410 2791966 3045594 3367687 2796599 4851668 3312249 5171984 2730251 5489340 2880131 4292810 2548922 3440948 3282034 3175306 3158577 3121774 URIDINE (IORA) 1808006 395566 1340405 356722 1744376 372320 1625156 343089 652943 282784 1015167 281988 978856 368502 1907635 264282 1361984 414284 1663848 311079 757679 740995 675324 735553 701061 CREATINE (IORA) 3285543680 496832000 2995379712 457945088 3345968640 380820640 2844456704 443933856 2810162176 2583174 2662135296 341278496 3293554688 522837888 3618496512 376319968 2862799104 370894304 3054702080 384342784 1689254912 1694516736 1694662528 1734532096 1724661888 SPERMIDINE (IORA) 58341412 129177032 5750594 214855264 6311662 3285959 5956800 11141715 3075535 6896383 12530587 142700416 32716406 6082281 44922300 6268242 2290312 3985113 24625444 5894787 55345072 56307592 55952084 54470584 55191072 L-CARNITINE (IORA) 67005340 10751732 56949692 8734531 71435880 7803687 56521848 8686579 71860640 7321308 45505752 5738824 53830156 13353352 68933888 9229865 40663720 8051321 59710880 8601315 33591420 35460052 37165544 37629604 37139652 DErySphingosine 33340 859015 320799 6917 730291 1778998 866864 2281158 227621 1134748 7051 7431 42616 3061080 8015 2254883 333334 1406332 6772 1476307 505643 454632 369975 405900 419940 CITRULLINE (IORA) 768515 487368 628762 291067 446833 236093 486259 341502 569463 226851 631565 302667 1191200 714476 1076963 606982 819806 328018 903570 371570 537962 683639 630406 561827 728987 GLUCOSAMINE (IORA) 776.2951172 123633 776.2951172 96188 776.2951172 104552 15646 106723 776.2951172 47251 7763 100292 776.2951172 159190 776.2951172 103676 776.2951172 59157 27197 157550 776.2951172 776.2951172 8446 24393 776.2951172 DEOXYGUANOSINE (IORA) 327301280 3922346 279803040 5744536 319592288 3093629 307334880 3830294 172253792 2998578 239996208 3348337 211468368 3007724 341331552 2350460 222288528 3671860 282989952 2531362 114484008 123822040 128736792 133933424 127732328 METHYL 4-AMINOBUTYRATE (IORA) 29039846 18850372 23163948 14286410 26650988 18736206 17666268 19459802 22383222 11971862 21440640 20245400 27843616 23074034 30312688 17299608 24247438 18315804 23296078 15617462 23477336 21588936 21492048 23353400 22902158 DEOXYGUANOSINE-MONOPHOSPHATE (IORA) 1291598 35471 1196961 43092 1098411 29608 770604 97264 2011342 19528 1519698 39596 2138652 22187 1649422 10376 1839594 31874 616315 17057 523732 633683 635772 587172 636858 DEOXYURIDINE-MONOPHOSPHATE (IORA) 1095945 1806084 1859093 2168725 1167374 2403860 2883197 2854177 1657277 1808543 2116910 1701740 2199500 2830430 1815352 1609686 640792 2955574 956605 1308388 1574856 1098010 1610864 1362135 1906312 CYTOSINE (IORA) 25995374 5463620 16763641 7454778 12688911 8410657 13967749 8045940 9722968 6552024 7664440 5437719 12029606 5998684 22164874 4674870 7378258 6884779 23723434 7052689 12955785 13160222 12488234 12411192 12215138 XANTHINE (IORA) 12578842 6840738 10796209 6467768 14697341 7316256 10881863 6437216 6725956 4940688 8503783 4556323 9844822 7697317 12769216 5008916 10440022 9639161 12881892 6850457 8393487 7945284 7715860 7952758 8028932 GUANOSINE (IORA) 37761520 1276281 28894450 1112192 29937252 886716 33997752 944578 10521238 915937 19482146 779517 15833065 792857 32542900 754764 23346240 671107 30789114 628727 11249478 10884946 11048170 11014465 11575733 HISTAMINE (IORA) 13297 19891418 615835 4393908 8845 12018947 5545 7629870 12576 8075096 34441 4032578 4154 4894262 17860 3064312 19571 8088854 3197 4814960 2614879 2490790 2401157 1062168 2162556 PIPECOLATE (IORA) 1923095 729127 1792621 614742 1948330 595480 1452392 652732 1578155 302012 1470513 590606 2357619 908110 2633958 689765 1668070 381687 2075160 573418 1155674 1019692 1119031 1141025 1085260 DIHYDROURACIL (IORA) 895888 213899 1081427 197659 1745902 232764 3189170 374012 1046204 164140 1925457 245046 3006738 362946 1766011 183324 3229822 639421 2682809 277551 1117510 1207980 1082256 1091228 1139186 5-AMINOPENTANOATE (IORA) 2857480 1881031 4249306 4509386 3546441 3831007 4629960 4455980 3406425 3788716 3758593 3637416 5420366 4866934 4052083 5618912 3529952 5966554 4001782 4980876 3924721 5964594 866117 4423044 2754969 N-alpha-Acetyl-L-ornithine 2153200 163828 1771144 175419 2059453 222135 1891936 308003 1442807 211677 2467070 227844 2007752 201366 2895660 180035 474209 161375 2192664 150457 569186 675211 794690 868557 837991 CYTIDINE (IORA) 3124028 676124 1855694 830491 1241661 942222 1475139 1005224 1005488 725432 801416 649776 1184427 705924 2263810 550914 746902 742284 2630452 794484 1598992 1562545 1296889 1362766 1397157 PROPENOIC ACID 3636773 41794 5677252 156509 10053793 72265 10262624 103250 7101086 20715 8776880 234238 7517806 938322 8511946 1008941 9770826 102125 2631673 67177 2037656 2888918 3732077 3866985 4213808 HYDROQUINONE 2736772 1355996 3233028 1769217 3807906 1051327 1550647 1605505 2310717 1638497 2315566 629030 2116306 1524477 4503282 1515068 2374972 1034769 2234918 1029012 2153149 1762005 2366250 2160150 1743094 Cyclohexanamine 165709 42954 153957 159148 188053 151810 170103 144772 98131 124854 687891 78831 57266 112029 270740 167707 42583 78288 239198 253180 99271 97195 127824 118960 147211 PHOSPHORYLCHOLINE (IORA) 11703733 7949899 11041283 4251515 9852088 4112502 7665132 4896041 11328993 3747646 9300699 4658616 11157709 10156947 15895061 8618350 7239708 3890012 13055568 5818672 8625869 7914012 8358256 8111412 7880812 Phosphocholine 823593 383021 480671 303033 33252 331662 317229 296698 519004 355497 443550 199924 841344 119059 967462 159412 303755 142146 790352 207022 397765 366851 430523 406266 502026 2,5-DIHYDROXYBENZOATE (IORA) 260307 153836 126215 164572 106982 100911 264809 257834 154892 184308 150862 83831 229856 127623 104778 243316 178187 100776 321987 164444 164359 86540 216996 178632 80023 3-Hydroxyanthranilic acid 30983520 19637654 29715400 24881920 31765186 21765994 35305140 23104412 25252540 22909832 28259936 19501680 26532576 18920196 22316082 16894908 37221304 23534768 26173552 19995612 27655612 28338822 27665956 29363700 28780388 3-HYDROXYANTHRANILATE (IORA) 141576 407141 331683 657353 383232 793937 529662 1788532 252630 821049 593977 1158572 473526 818140 304804 633141 575237 687891 443384 624119 702265 687604 649273 603048 626053 sn-Glycero-3-phosphocholine 11498296 2958568 9832945 1276145 7751801 1467544 5297226 1523929 11879364 1155581 8389465 1267846 11997637 3348656 14234794 3060530 6195722 1184181 9553270 2126521 5849246 5930983 5561744 5431768 5538892 Glycine-Betaine 3576860 9817852 2476397 9348050 8735261 5176828 3480882 10771639 1803420 9259168 3660376 8496203 2642100 3266817 2632958 3117210 3444394 8714888 1271323 9865772 4386038 6996480 6726267 6169309 3257143 Nicotine 71015 117506 55150 357699 58676 167417 72014 117114 53046 353325 167813 570407 208664 198886 190966 616215 164240 262108 267691 251096 237971 311562 268081 249778 255336 Pyridine 298030 2215932 163749 1129505 274974 1330656 402555 2808596 303863 1840134 547643 1899482 34311 2053817 333755 2420588 498500 1652474 1022090 2253803 1742359 1932931 1813411 3223829 2958111 SPERMINE (IORA) 21796480 4074772 2172168 6726164 3451374 56081 4449992 240774 1563648 106094 7279685 2983537 10519599 62682 10665369 47916 1438140 87195 12055711 97508 3649684 3733830 3435092 3771746 3882994 RETINOATE (IORA) 925.7964844 96398 253903 11997 224645 15976 278567 70020 67172 925.7964844 134446 10923 45904 32534 11742 925.7964844 925.7964844 12508 925.7964844 925.7964844 925.7964844 9258 925.7964844 925.7964844 13064 UROCANATE (IORA) 274745 308179 174911 1095657 5514141 788379 528744 769794 444670 347854 331283 302658 404382 413757 357994 891120 1546851 1296917 482099 525200 265210 637490 834722 772235 769903 Urocanic acid 1184200 1103800 886865 1113931 1569593 714761 2080439 1106556 1675017 1086739 991582 294058 1532135 1723876 1522154 1400183 1218537 1566624 1853331 1057765 1220201 716681 1398814 1406058 910912 Creatinine 1679302 723204 1541382 776598 1980964 437969 1444650 805299 1163044 952010 1299111 783906 1788321 363326 2406284 719046 2965082 564180 1144567 673381 883485 800173 953012 1328236 802292 SPHINGANINE (IORA) 267043 360386 242822 187144 39106 344483 151131 569067 181318 255502 227825 210102 148151 391551 45552 253150 77368 328586 165579 2235185 346575 325758 396163 243175 218884 4-PYRIDOXATE (IORA) 144608 2642 75312 3865 279180 6785 74685 1794 30498 179.3863403 64583 7866 144563 2770 158024 2271 103022 5580 93162 2968 28762 8137 16469 7068 12721 Pantothenate 965621 472238 2603534 1345488 750160 369740 2515447 1472850 1081297 689670 2073196 952489 2355416 972509 3012640 782307 2273721 969319 2749825 1011913 1232739 1228990 1238394 1293482 1319143 DEOXYCYTIDINE (IORA) 5080 32331 9574 62948 10513 28722 45911 98636 8155 37846 508.0352539 62776 6070 64625 508.0352539 42816 36611 65686 5510 52642 36878 22478 36486 40714 30865 3-METHYLADENINE (IORA) 152524 1198794 120838 1180397 110934 1151860 84053 1598820 96464 1334643 180807 1657316 159642 1865983 274370 1791745 86307 1427801 226709 1575809 826849 873670 877119 835561 815720 Indoleacetic acid 1710992 12946 2663169 40182 2729718 23986 2430436 32778 841165 28313 1135559 4666 1438966 14825 3508324 445.2863281 1019984 15295 4344852 4453 658096 711899 942852 766461 873701 AMINOADIPATE (IORA) 24714604 2074599 15702462 1080609 22183174 2759339 19763108 3024505 17691286 2625874 22509812 2290636 29237598 5198476 30395432 2215244 12044744 4329952 23530472 3240646 9449525 9789482 9751922 10270449 10442885 DIHYDROXYFUMARATE (IORA) 24201244 23546502 23079152 20377614 22628004 23370754 21095962 21804216 24219482 23129700 22180424 21311614 23994420 22097200 22363366 24495208 21333452 20316958 22755288 23763956 21615554 22122776 22118934 23004014 23549052 1,3-DIAMINOPROPANE (IORA) 233819 774851 23313 1293094 8274 58112 63785 166527 48330 90753 58788 901902 86470 74732 77591 76729 24611 59802 225868 25956 256093 208952 84331 287708 56916 TRIGONELLINE (IORA) 7769862 1074875 6507466 1080555 9274239 1310165 7151427 1311277 6144430 1035386 8584309 1170022 7075142 959173 10747370 994154 4248596 1284354 9330996 946768 3984564 4351134 4341668 4801276 4547686 O-PHOSPHOSERINE (IORA) 403445 11292.71016 498330 11292.71016 325329 11292.71016 203796 11292.71016 332226 11292.71016 362211 11292.71016 363900 11292.71016 372010 11292.71016 193550 11292.71016 400620 11292.71016 185694 165962 208992 112927 132470 N8-Acetylspermidine 490904 3800616 359723 4517298 37023 3716639 94400 4731928 325559 5594174 537252 8437084 337209 3414622 579567 7105715 273470 2167782 378295 2781900 1294006 1445916 1415129 1431559 1421604 4-GUANIDINOBUTANOATE (IORA) 906845 115022 938737 49873 932941 64342 802991 61876 792959 49259 961706 80946 1029005 206522 1486399 239329 959978 99332 879121 189924 750180 547392 614985 593939 591590 1,3 Cyclohexanedione 1662374 1834599 726810 1771478 1936328 630960 754207 646206 391302 821090 644655 1215642 1388263 1265534 670397 874726 1027814 864476 748131 377122 1127417 1088863 933523 1246002 373440 THIAMINE MONOPHOSPHATE (IORA) 784030 3222208 815436 3199038 417502 3921141 603120 3025270 435266 2812080 2230892 3514888 489767 4482463 3478232 3957356 1036926 5295752 636204 3718549 1461370 1559123 1490860 1871734 1640182 Trimethylamine N-oxide 39209924 51270624 47376116 8729614 10230196 14629567 8552949 23986706 30146466 34220744 42937004 29140704 38016220 31705462 20359274 19982690 36858236 9175230 8757267 13620107 27886240 44140568 50717812 54034024 39746472 DEOXYCARNITINE (IORA) 10767831 5294 10525113 4731 9268733 8546 7869680 1049889 10572505 10346 7780250 9055 10975967 1415548 10421297 6715 9322636 1310488 9036650 1106826 12085 17516 6172244 473.071582 473.071582 1-AMINOCYCLOPROPANECARBOXYLATE (IORA) 16061403 3171252 17840870 2159800 14457255 2419636 12418836 2908906 15679142 1982483 15491669 1929252 16367852 3735541 19257660 3023236 10770711 1956721 16956466 2719088 10157293 10439383 10380313 10330039 10129374 CYS-GLY (IORA) 171706 32850 298988 23953 44311 47774 47794 40071 96398 23778 30886 35225 300.5640625 300.5640625 52917 9995 51355 24138 58807 59055 44889 49533 300.5640625 37981 25953 Cysteinylglycine 195077 2868 212694 286.0238281 389081 286.0238281 340482 286.0238281 247311 286.0238281 175599 286.0238281 324521 286.0238281 217441 286.0238281 358600 3840 225502 286.0238281 49621 82861 76778 65677 53711 Tacrine 3294239 327492 1633330 623410 735085 159086 892866 214521 1006963 534520 8921703 2281591 3289691 6135510 27224054 5222434 1183708 119569 1222752 275810 2050074 1956125 2282462 2417093 2502606 trans-Ferulic acid 3985465 3231295 3629069 3279588 3059127 3088587 2976963 3069867 2887978 2451787 3916596 3441157 3159251 3369674 3857182 3361180 3210615 2577746 3303293 2961251 3143289 3261823 2446638 3188831 3405514 TYROSINE (IORA) 28211720 17325758 18429926 16221578 28942406 16638073 18997170 17909988 15000621 14510300 17604156 13932182 24550864 16957858 31443250 14409594 47090476 29587418 19856244 13315658 17375068 18467326 18767230 18904174 19053976 CADAVERINE (IORA) 9643 29706 2720 13829 4569 94933 11375 58411 3931 37164 4451 100861 27838 24395 6944 137449 6240 18135 15814 38335 12625 7243 4322 14873 15558 Erythrose 1208551 535250 387774 2447128 35814064 1021590 2234989 1866376 746491 720856 1217578 662254 2395551 403272 1301456 3595462 3485052 2035064 1243872 1032022 2388198 2409338 2428998 2309844 2453632 valeramide 430814 519405 427264 214223 117693 491356 199651 230619 177157 320200 981181 571538 162188 2041405 2196790 2215622 254551 274738 187255 312292 710666 554751 684288 605675 595070 OXOPROLINE (IORA) 95488736 21072104 97163880 12543261 84678768 15502657 69009992 18063920 95394960 13633094 89909400 13595792 98516944 26438304 119892256 20573440 71982608 12875626 100253376 17539364 60660304 61277832 63110144 60647452 61496288 L-5-Oxoproline 42704680 6592980 36923588 8990334 88037680 8227772 44439364 7789414 26288000 5997770 40300980 6085185 34242448 7143506 82673272 8149112 43403956 9746103 56209172 6202886 23093966 24021750 23827604 24426550 23613304 2-AMINOPHENOL (IORA) 29208 15506 7420 19947 597.0453613 11237 31073 7157 5970 11319 48185 53277 20802 29997 31416 15829 597.0453613 11606 9329 15798 29416 46375 9411 33556 11704 5-VALEROLACTONE (IORA) 678467 251766 995706 619458 786996 676633 647908 475140 702459 242000 1025844 878104 1319864 322432 757212 609685 765254 829881 612525 406786 423543 478012 934583 616629 853594 5-Methylcytosine 142458 466439 144442 394245 78216 471884 87443 568721 68043 493259 76970 608922 108655 619997 112229 624641 79028 555543 155751 618876 347138 370051 347765 381836 376401 1-METHYLADENOSINE (IORA) 1367805 11260846 1518552 11388848 895539 11810987 758720 14713515 788943 11792586 1646662 15069580 1532331 17035186 2433095 16299953 909212 12913343 2107210 13518851 7934854 8470216 8198817 8259576 8414072 2-HYDROXYPYRIDINE (IORA) 884779 430468 814557 444501 857293 439154 443265 454040 738824 417352 808053 211091 855405 359647 970220 563990 557695 517848 870082 438451 555190 699152 670163 704645 700875 2-Phenylacetamide 6110220 3486696 3823786 3406381 6519710 3469050 3991118 3869574 3183134 3057368 3612639 2920522 5328882 3689211 7025646 3025600 10915653 6800850 4112942 2757068 3505488 3803913 4029944 4107728 4057426 O-ACETYLCARNITINE (IORA) 197364480 140711904 163202848 92929768 191437232 118264152 182914352 132928264 180410768 117163552 146913760 106649560 163484880 127896400 206042016 133873064 150705344 103206504 180007968 123277464 143203792 135869712 135308176 138378832 137151200 3-UREIDOPROPIONATE 388077 62504 549109 90008 830177 102541 1853578 189893 501115 67255 1075284 96638 1557639 136245 843336 76913 1367015 227387 1413730 106495 526980 582550 540462 533067 499213 Coniferyl aldehyde 1884036 1391230 2148591 1518935 1915099 1028646 1617445 1513187 2027372 1659981 2200084 1745267 1531082 1556781 3553161 1859379 2220465 1613601 2119224 1362783 1717826 1816054 1665961 1653923 1809174 N-ACETYLPUTRESCINE (IORA) 117070 1619178 60801 1314900 73667 1501835 26252 1457236 52294 1758546 247.8880859 1680253 37353 2086065 89633 1881732 9247 1356989 20919 1697884 660691 678210 634881 673695 698329 N,N-Dimethylaniline 3431378 3122587 6820813 6755522 5319976 3818926 4336020 3287489 3457743 4625426 9165939 3930182 6653014 4998724 2961150 5947580 2988596 5295218 2593086 2472689 2560473 6166010 3561063 7892766 11709998 1-Methylnicotinamide 862.2484375 1018159 20605 1092225 8622 817922 14269 1335184 16670 1160245 9651 1508420 22045 1753509 862.2484375 2414775 16190 293726 10690 2063692 285726 266306 320531 342673 368445 PALMITOYLCARNITINE (IORA) 1648.438672 87777 26313 1648.438672 412812 141530 452496 458685 22415 445359 1648.438672 1648.438672 1648.438672 233220 1648.438672 324413 1648.438672 115036 1648.438672 132662 44913 47518 19111 16484 18242 N,N-Acetylhistidine 412.1601074 103249 412.1601074 180102 412.1601074 96606 412.1601074 143912 4191 91504 412.1601074 106354 4122 62632 412.1601074 69302 412.1601074 667644 412.1601074 72502 62864 71602 57827 79719 74145 N,N-Dimethylformamide 320491 261732 465588 399393 535279 407580 361432 446265 377681 206837 1436579 621418 453424 624482 1210388 473070 351893 477940 474934 330342 579610 625179 445913 673980 609014 N,N-DIMETHYL-ARGININE (IORA) 379933 211745 376147 220945 166978 206649 252387 238255 372390 209066 194872 208372 299710 241291 491766 230245 323846 139933 244013 216902 253803 333372 275808 193292 210257 "2',4'-DIHYDROXYACETOPHENONE (IORA)" 2306674 1255270 2264764 1319992 1376094 436181 1573398 734338 2294652 518655 1486813 383956 2106837 654600 3390690 643226 2633714 601464 1470614 154761 1407796 855899 1016310 1859544 1334533 S-Carboxymethylcysteine 876278 238.074292 366845 238.074292 494591 2381 492796 238.074292 319737 238.074292 1594494 238.074292 518299 238.074292 2912551 238.074292 644586 238.074292 126395 3065 66144 37657 54134 76116 88020 Dopamine 2019161 314500 1627284 336784 2207529 418226 2051276 504838 1451807 252912 1416870 490812 1948258 405290 2227204 345467 1611857 340552 1558181 444342 868157 963297 887655 254244 1015211 3-HYDROXYMETHYLGLUTARATE (IORA) 143847 253598 141674 219903 87992 278829 46630 280170 22486 256820 79086 224149 60002 199280 132436 139243 38672 285904 92793 136166 191999 179052 199746 200660 202974 N,N,N-TRIMETHYLLYSINE (IORA) 404501 442046 542743 350840 700780 415462 307758 383638 562515 338780 321529 330031 590347 430680 741072 349373 284234 193668 650939 364007 363591 373038 370567 353458 353523 4-Methyl-5-thiazoleethanol 337.2504883 1593818 337.2504883 1718330 337.2504883 1257873 337.2504883 1854328 337.2504883 1296805 3373 2070923 337.2504883 1222165 23878 1455815 16163 2051213 8428 1234834 296896 306171 297033 316926 323881 N-Acetylhistamine 8387 36940 293.3703613 187173 293.3703613 61375 293.3703613 404245 293.3703613 86547 8834 207725 293.3703613 199025 16818 602704 293.3703613 63323 293.3703613 250100 111652 97750 83704 85899 97898 AMINOISOBUTANOATE (IORA) 65918484 374872 43365520 542904 59265272 803188 39171244 234986 55564672 170326 35814336 186379 72537736 449905 75999744 345852 46204032 300994 62112480 260162 26230702 27543560 26229112 27606362 26878562 3-METHOXYTYRAMINE (IORA) 118444 247707 73146 146831 122260 266723 71225 266072 42679 239177 59964 207554 124137 134006 122012 57594 78929 373107 103718 198330 126000 151979 166489 159074 134554 5-Hydroxyindoleacetic acid 415652 2199 468863 167.9798462 568949 1917 329041 2056 403584 167.9798462 296442 5690 495741 167.9798462 1229639 167.9798462 131319 1680 371991 167.9798462 111650 111959 116094 96687 105232 5-Hydroxy-3-indoleacetic acid 4512 11560 30004 79709 6122 10928 3429 5159 10300 12972 40268 65557 4714 219930 56750 206253 6812 23453 3077 11989 62885 44903 68274 37269 62353 PHOSPHONOACETATE (IORA) 340757 1033281 746357 480299 507116 1289438 948517 716966 1031056 960597 770982 1388462 566615 1030163 344330 902979 569647 506949 905306 958874 2092105 2980506 3256994 3728940 3889166 Harmine 260760 546152 460168 374234 237592 462473 680663 222389 571668 447078 481249 382579 497418 857658 469838 220564 258793 649096 606040 411452 339393 740265 857234 232276 254688 Atrazine 123162 18046 385840 111376 65892 102125 68228 136121 33367 61811 62694 86829 71533 83960 234785 71526 62642 78871 66369 61651 73936 87619 101917 91426 118359 Atrazine-desethyl 1698872 1046698 1584190 1187548 2028126 1104618 1601702 1382843 1142467 986480 1367267 897042 1525840 1201040 2236894 988014 2198432 1373387 1388570 899545 1052747 1185742 1248884 1248736 1330924 Desethyl atrazine 9493980 11388826 8021162 12768234 12167297 12847598 7685290 22539524 6742801 11852599 5792495 9543243 7973228 10424255 12654578 7663788 9655931 22484656 8257990 9160921 9310557 9681303 9899580 9780569 9951835 Triethanolamine 377.0365479 25816 377.0365479 377.0365479 92159 8999 377.0365479 4326642 377.0365479 27837 377.0365479 783322 377.0365479 377.0365479 377.0365479 36903 377.0365479 377.0365479 377.0365479 377.0365479 84610 128962 116716 125612 90479 DIETHANOLAMINE (IORA) 56888 653114 506.915918 180292 5069 174816 41195 242005 59653 84909 53656 235381 98321 465769 362541 790235 70925 372409 120622 163488 81787 62460 77532 59102 49400 Paracetamol 592669 830423 408310 863267 453826 539268 597175 445525 231840 194166 397928 295133 473072 608769 500435 522930 656009 394300 432629 771193 1036289 625126 535323 580754 570364 Carbamazepine 5434179 5197300 6303998 5882118 5772902 5870198 5587187 6141988 5562364 5698018 5563548 5402442 5590628 6360674 6548346 5968072 5545271 6005808 5592256 6267866 5361370 5707274 5741375 5853919 5536181 Levamisole 967687 54811 820115 50744 1110308 83392 772647 59083 331083 196180 592551 88256 554996 52194 1552847 111750 428124 100960 1489376 96865 385737 381015 402998 331571 358404 Sulfadiazine 152934 31011 161828 113514 265890 49374 205064 47472 182606 10326 130405 106947 311285 38037 229062 38777 181377 36609 269915 45353 145058 131176 141695 146544 152525 Etidronate 317165 44987 289952 37893 269709 116367 153041 37987 264084 42523 67072 66431 481177 36929 221100 23751 288180 49843 144212 37167 69327 64589 86756 89786 95769 1,4-Cyclohexanedione 2951374 1323492 1063523 3907145 1541904 1542449 1286502 683523 1417656 3866086 2389827 1208370 3426797 2193646 2126466 1193316 3689392 3691536 587057 3194932 1316650 3128960 3980854 2720474 2108030 SEBACATE (IORA) 15640 32500 39886 14260 255242 16642 111228 22537 30665 16483 34390 12446 18653 69005 32034 36227 9732 35045 6608 17569 47885 39408 36668 54382 26064 1-Hexylamine 15841232 17523818 7766578 21000714 8357789 19416420 7454878 9311367 5498196 14559445 9541311 17274492 15249341 12532026 19209132 24307336 8382738 13986781 14287302 14924001 12201232 12236144 13690700 14124483 12512680 Harman 242964 704708 357936 801800 628955 580526 567648 905052 439150 1063610 559440 413474 148261 745689 537268 999557 353753 6862586 171226 930941 991162 491614 716742 1093264 1128775 "(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid" 203073 82229 236824 233623 47257 250920 223818 25714 169804 249236 126048 232966 227994 174006 300054 213591 204518 234193 235683 221238 34183 19453 32304 23203 35535 NCGC00095801-05!7-hydroxychromen-2-one 4325214 4497455 4099135 4207378 4313770 4213086 3448636 4158390 4052583 3441294 4290204 4510605 4290762 4806268 4442189 2715600 4587550 4407829 4162642 2765363 4478298 3117985 4209697 4354136 4082644 SALSOLINOL (IORA) 2921 111404 7293 120258 9456 139588 5543 280046 245.918335 72584 3614 220505 3107 99787 6320 82200 5270 392802 5984 147956 63264 80430 111241 106744 108016 Benzamide 1915010 853483 1578488 2089562 982409 983438 1350867 636364 913407 1438874 3493156 2323624 1586827 2370201 7131817 2409943 1162538 796183 1131191 560162 1414529 1435764 1463225 1428393 1514267 Thymol 2450186 1826548 4424176 573529 6099047 1708210 6153641 442302 1274133 847036 4064056 803187 1275678 1457602 4180936 981138 3591957 631283 1542606 1111761 2353997 583799 2980306 2574126 3520603 Proline betaine 32743 3274527 45035 3162233 111626 2473830 69979 4421398 104355 2099356 48271 3241999 77682 4134842 87973 4456974 48359 1733641 86106 3955724 608895 627619 677596 644632 636924 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone 23449 124984 4975 156987 8266 49652 4225 127637 4994 91026 10120 135336 15551 38391 324.5183594 115338 5590 23195 4728 62243 45377 37811 42373 52450 47810 Paeonol 278042 249916 1340592 215109 1763970 1076845 400474 194090 296340 389326 554936 489225 190547 911109 1435757 351716 370799 142799 197692 996628 148911 168478 158196 232111 135984 DEET 837848 362144 328475 170695 280343 241073 168045 278854 255468 306128 918135 229817 597459 278286 240267 293662 393173 226485 289163 288843 281903 572613 275723 260939 150847 2,6-Xylidine 27582332 14812448 38590112 13208388 29788192 66236900 16513303 31774942 17349484 53170256 15256019 44448676 35711228 16038486 43305 26278260 24264054 38885492 15629639 38383560 15998973 13288334 51736900 38556368 37178768 N-Methyl-2-pyrrolidone 37482880 20115004 32298192 42348368 22218110 21673542 27908236 14637553 19394928 29937760 60034224 43327916 31466826 43600608 114094768 46482724 24083292 17035906 23210718 12534781 29802056 29165764 30102006 29034242 30310774 N-ALPHA-ACETYLLYSINE (IORA) 489751 21057 531357 19795 464355 79471 449455 36469 327481 123170 427838 38550 411167 7065 490390 26638 263951 36258 338102 104254 204559 144425 237359 243996 269766 N4-Acetylsulfamethoxazole 1711053 247564 1496263 187279 1571752 221246 1322626 191950 1626548 150713 1456916 110497 1868029 254322 1792781 227746 1561424 186186 1219602 201035 756173 806408 802092 851106 706212 Benzyl butyl phthalate 89380 218796 198614 158575 334229 157745 102839 96533 142005 59973 97710 98289 159490 333225 195266 70515 211806 50969 94613 41159 129330 54233 105890 121711 86644 Tri(butoxyethyl) phosphate 137947 165705 169912 167300 433066 360238 119005 52005 48729 118785 152129 168771 118142 37220 144593 83168 109990 112372 145706 134296 86525 154344 83654 133539 119650 25-HYDROXYCHOLESTEROL (IORA) 171654 197294 135853 176756 135382 102510 261546 200183 74153 120821 259555 166273 194335 147927 216112 132848 69837 146178 92107 125643 133796 130868 125026 146281 156068 ASPARTATE (IORA) 17580868 2374400 18713926 1488883 15855894 1347942 13112831 1585058 17777218 1162886 12849466 1233216 16331895 2752678 22962986 2245770 11248125 1236609 18668496 2119436 11023683 11153596 11025089 11322009 10959837 Curcumenol 1071316 1383270 1718982 468748 1599333 1191387 2095428 874649 1868350 772848 1540515 566612 1240376 1490781 688783 461823 1827958 1085397 592830 756818 1327871 758650 811937 990228 1011144 Diuron 654867 575493 313089 251462 549780 263165 503080 261727 536590 176441 725521 254785 636213 501845 1078848 359020 410873 158717 492183 349203 341918 246655 352906 294049 500760 Chlortoluron 816700 614283 536910 886772 574778 1033139 777251 559523 917942 841291 842780 530883 685644 737391 669018 599225 439982 1068511 460097 783041 768170 792790 980402 974381 939460 Sulfamethazine 639214 588878 982188 566380 226449 168853 334529 186861 298376 416987 1211310 934134 206504 189972 435842 139371 632066 88505 360830 96980 411887 309007 269584 259485 230180 Norharman 3202107 490187 38678132 1407971 23595034 583506 10958006 515865 4858324 663439 21263026 1146648 5347692 1128849 6622750 2204718 12290522 746558 822597 866690 4534828 3087346 3929567 4104342 1191134 Gabapentin 229215 242079 207698 348147 286159 137137 217437 225311 186325 195668 455298 276810 266887 252293 332576 451646 263288 331992 200893 142850 425079 364529 461614 460076 522467 Anileridine 584961 246110 251588 449594 445962 572114 165964 243733 330832 337874 143649 581996 343582 305826 180699 330333 297655 229462 250169 355014 236831 471180 262040 256017 284608 2-Mercapto benzimidazole 914972 96688 695636 107523 939605 137755 666042 204954 887703 217629 892075 291559 938913 211944 1162011 332582 900955 53655 804977 183519 669911 738683 400497 843365 848172 3-METHYLHISTAMINE (IORA) 326960 11580989 114005 7695717 211364 8484950 78151 12363510 56888 6603952 95834 9447805 134872 8839861 255587 8006960 89817 9782704 86017 6899329 2755536 2667792 2626577 2343829 2338279 4-Methylpyrimidine 3468 3962126 60728 919152 9601 2433760 4340 1453931 287.2237793 1483952 3304 786967 2872 1050736 5051 320078 8792 1580964 287.2237793 935986 277882 565123 572555 528075 433551 Pyrrolidine 12909423 35045888 8494078 41455392 5666560 35126436 5175788 38742484 6052501 49321056 8911917 54027004 10531995 40080364 12460443 52451156 7593680 28275854 9687374 35376388 30613592 30757094 30017454 30492660 30198708 L-beta-Homolysine 801345 14148622 985347 13896941 767902 10810129 540433 19181444 640432 9762070 161089 14790576 496188 18182626 618383 13681382 203943 8262367 862112 17836164 2640554 3262936 3050946 2976959 2849717 2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one 658059 316281 547418 322609 635602 365014 508052 323023 463881 272725 604570 264769 695380 401238 725537 157470 726634 379504 667041 294771 465014 408333 404203 413495 397656 Harmol 160550 1129122 78137 903454 124757 764420 72903 1244367 116518 622366 101929 854833 124015 968897 243456 890435 85083 523673 159141 965038 778256 769850 770213 674175 703831 N-ACETYLSERINE (IORA) 233089904 30870300 244426320 20959740 205307248 23068436 174680096 28673416 223573344 21089596 212967344 18009240 227939952 35287564 264091984 27676112 150593184 18863102 237019408 26936006 140448128 140720624 139796176 138825232 138082464 N-ACETYLASPARAGINE (IORA) 6069854 782427 5453276 557572 5292608 583762 3948509 711437 5377995 406717 4284188 468622 5568728 1114036 7311279 814789 4002501 518485 6143882 791001 3590891 3608564 3550904 3597160 3586059 Alanine 98033264 15342041 89230536 13730445 100991600 11309330 85581264 13699133 87657976 11573449 79383592 10332271 101917648 16138938 109450880 11894065 86784240 11475140 96685688 11976129 49401684 49923996 52454108 53759508 53484412 3-Hydroxypyridine 31576 13877 35318 26523 51865 12595 61432 25871 57069 33724 36921 11549 53785 14804 350257 21387 68376 110057 34035 84440 9092 34030 72648 8822 174816 4-Hydroxybenzotriazole 23306758 16585001 23280162 20919042 25236370 17301810 26749256 19379762 19663750 20300880 24793924 17107776 20644886 16296076 15454602 14404279 31010674 21212848 21515006 17634802 21893316 22510496 22500100 22325700 23752046 D-Ala-D-ala 664439 205909 934351 81912 761809 44172 741550 56452 605633 51816 718543 237420 302161 4353 728367 31594 27652 24892 616675 34801 239162 291275 294280 251706 278897 gamma-Glutamylglutamine 669082 104267 781124 65326 1109427 96624 855031 40860 382688 49239 739483 29072 613325 65641 1766131 22282 739088 104099 1401859 70821 316781 328228 323476 381547 348367 Ergothioneine 659515 269078 11257 742.8124512 749123 238372 353127 197342 185647 111838 742.8124512 7428 297972 742.8124512 188635 742.8124512 208119 149358 237869 54440 76909 102495 74908 64926 57587 Thiazolidine-4-carboxylic acid 20232526 4885650 32212468 3539416 25190210 6045770 22165950 7226368 13493191 5398222 25146062 3037464 19669238 3796769 42861344 2980555 16921886 5643812 31567016 3228976 10903188 11268570 11223279 11206852 11389232 5-Aminovaleric acid betaine 64990212 61453984 50124248 49492404 58707212 55116800 76323552 94885344 62968340 68981648 194662 114965368 203811824 209449888 87508888 79857824 166965728 207076304 75307832 83038488 100841864 107525160 109176464 108732496 111591624 N-Acetylneuraminic acid 152991 4672 131146 467.1655273 155906 467.1655273 83818 467.1655273 90159 10386 174434 467.1655273 92531 17017 638985 9270 125480 467.1655273 143317 467.1655273 47986 65564 11234 69751 15848 N-Acetylarginine 347495 13148 317475 27752 217712 29876 269356 24835 270098 45778 249602 23082 268120 26426 335034 6134 226226 20664 233030 31714 234869 220723 136138 126606 131070 DL-Pipecolinic acid 3879919 1054720 4267420 1132581 6582350 1293634 4463982 1322997 5029908 1289094 5248079 1300068 7932133 1667039 5712306 1131102 3266947 742295 5158081 991345 2489610 2617552 2509711 2549118 2545824 N-METHYL-L-GLUTAMATE 19134728 1186443 9102391 642343 6504836 753320 5040052 628194 4221324 623809 3408448 636819 3150210 998325 2236405 661527 1648814 511587 2088001 503042 3421268 3340974 3418796 3304772 3347979 4-Hydroxymandelonitrile 814396 526651 555425 426513 333565 542773 431963 571561 412873 405347 647865 490257 339187 492069 549076 376922 839831 456608 323385 333848 478500 458684 484469 530258 566028 Valine 32102658 17196646 31829824 15429257 32707586 15060891 31719338 16972960 26935734 15517412 20882252 12861556 32290304 20795980 33308188 16120489 32270416 17154356 26386422 16685595 20367170 21209174 19773132 25510128 20501944 N-epsilon-Acetyllysine 464140 66145 415629 89379 546038 124650 329253 108289 504256 65827 469903 85975 559761 144023 522803 96769 538068 86389 491893 87797 218959 229754 242985 271165 275701 3-Methylcytidine 58371 165456 51773 182248 38314 185774 26170 206309 59656 174047 21285 247086 45136 247999 44034 198479 21009 203147 35566 234528 129673 132979 150056 133453 136647 Glutathione (reduced) 5363572 101849 5708439 47813 10566713 11205 8982960 5898 6255437 3796 4354368 57198 8272286 4814 5790234 14794 8882989 5032 5922588 12287 1725621 1912658 1850779 1819771 1737458 Norvaline betaine 117337 330.3503906 237315 330.3503906 470905 3304 291967 330.3503906 171033 330.3503906 330.3503906 330.3503906 373084 330.3503906 465477 330.3503906 311134 330.3503906 424053 330.3503906 23329 129001 31769 97936 99111 Methioninesulfoxide 6190861 2516994 3576287 1997840 6531748 2593702 5838870 3206802 4611154 2188139 3317190 1864439 6296182 1127483 5765514 633006 6956902 2425474 5184285 2053502 2833264 2904190 2844282 2826866 2866521 2-Methylbenzothiazole 1316649 826034 868711 623440 1272184 906090 1176285 1104577 1006208 783224 675911 656334 1170400 268571 1193983 138413 1454280 900269 1062083 667835 716012 722503 738376 775239 791340 Methionine 404938 9168 40509 9904 792394 3741 94837 10187 62446 8495 25047 8318 148732 3735 327661 2867 164873 15006 138057 9932 15154 21498 15958 5385 3156 Phthalic anhydride 1582966 1365049 1911540 547639 1912379 1191783 2005144 990837 1517052 1374667 995401 1508300 1959312 1443691 1539724 1503547 2364638 1006392 2144400 1187102 1581289 1417182 1325521 932540 1840041 Maleamic acid 3363536 106884 2767428 132225 2370386 72543 2333254 61937 2498950 66216 2053864 66066 3478110 59875 3700674 57263 1866957 42836 2867055 37872 1307942 1267906 1252845 883913 1095154 Vinyl Carbamate 18492184 790686 15880919 861148 19837794 669235 14626510 612052 14160346 557823 12971974 662246 19750326 300700 20500238 343885 16123094 858763 16364261 241707 7783444 7527173 7302590 7478394 7468512 N-Acetyl-DL-aspartic acid 36381156 1477152 29911806 1434627 37731720 1396114 26897186 1063219 27434338 1118218 23740488 998402 37941488 866737 38660256 957796 30791916 1496791 31022778 840196 14556596 13990728 13356490 13288656 13119699 Isoleucylserine 56587 128968 199.6608154 137230 15920 20835 7187 156431 5442 115611 6399 128657 5529 37497 199.6608154 127110 13554 1997 3561 55719 47312 45855 52964 45186 48955 Epigallocatechin 11343704 177743 7240957 151496 8795623 260733 5917080 42347 6493825 146636 6282162 179852 7757656 132585 8533453 82172 7238870 29403 3732026 101502 2096071 2653385 2562899 2711489 2084252 N-Acetyl-DL-glutamic acid 597374 18814 538800 68967 990580 106260 625185 131725 681287 142877 516493 71501 1432252 184159 865129 64231 1059021 216354 878104 81522 161900 246931 313522 338182 341786 Imidacloprid-urea 478145 11264 291320 7980 754073 25489 216740 33268 292723 16774 188337 3679 766367 38937 654279 5708 359266 41421 382752 5654 90338 108710 94106 128642 109753 Proline 1111840 455471 1067998 835654 1075912 494854 1063519 525084 1005364 450874 1180484 415591 1260474 715566 1524638 886536 945303 804089 1124309 698582 735482 874463 918411 1155716 877820 Coumaric acid 741980 518392 464331 431309 785898 425511 527153 473652 407188 379172 483675 399623 693534 468808 897175 400923 1403522 838957 558105 369768 448450 506701 518044 558399 566375 N-Acetyl-Asp-Glu 2048278 391.2439697 2056823 3912 3105424 391.2439697 2269994 391.2439697 2323162 391.2439697 2488369 391.2439697 3710653 391.2439697 3862544 391.2439697 2949730 391.2439697 2557635 391.2439697 998457 1036377 912509 994778 950724 Propionylcarnitine 30750124 2582570 29379510 2574081 43244084 1824851 23242758 2554246 29060642 1623964 16799846 2037661 35249804 2903550 38059436 2290329 31242494 4087677 37082480 2746992 12100904 12785703 13483654 14249339 14423258 2-Methylpyrrolidine 87208168 23403576 69067648 25179474 86098912 25577430 83858312 29720274 57545460 22813424 61384616 18094942 78647512 25518400 97924560 20007124 72557536 26284678 68649696 19746792 41852212 42896832 44123324 43986596 43969496 D-Alloisoleucine 90772624 23010862 72645768 25937864 89684584 26049738 84715800 29388852 59810092 23268752 59946424 18470886 80256192 25365770 103070176 19905302 68456464 25568332 67958352 18762382 43087780 43285212 42677708 44202136 44184400 Isoleucine 162042432 61269124 133433800 74203720 159511648 66559600 157780624 82631624 109316104 66102516 108516368 54493236 146082128 69400760 180712176 57639212 148047808 68041216 117608976 53515384 91155800 92619512 93000448 91927200 93491456 3-Acetylindole 82640 865282 17574 211624 32518 579718 8976 334252 22577 237424 281.0052979 45385 17286 281.0052979 13355 281.0052979 40404 1042394 281.0052979 332206 177153 138079 150858 141603 143731 Anabasamine 42766 319606 44565 318048 48337 306760 22901 341975 29804 254807 38622 282386 34008 255690 74966 255061 49196 319821 36287 212703 149437 154901 166834 160637 151691 1,4-Cyclohexanedicarboxylic acid 4964372 2423434 3353134 7834068 4183708 2368885 5251278 2768346 2333918 1920394 5426026 2625986 3837176 4050581 11621817 4693530 3074362 2762449 3870123 9330018 5195171 5626798 7169034 9332222 11295205 Ritalinic acid 3003 127446 297.3560791 110080 4010 110203 3158 124769 297.3560791 28900 297.3560791 74030 297.3560791 149607 3322 180438 297.3560791 254097 3364 105555 52687 50530 53704 64445 64413 C9H14N; PlaSMA ID-119 333257 128618 108305 252335 165668 194381 201542 319618 296598 260792 1213650 364858 270417 1212597 7126382 1032941 347589 248101 110039 205828 210627 200567 163102 212785 249614 (-)-Eburnamonine 301.8740723 301.8740723 3019 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 301.8740723 3399 3521 301.8740723 301.8740723 3694 N-ACETYLPROLINE (IORA) 669483 316.8905518 301870 3816 840073 3414 445891 3218 350870 316.8905518 599404 4135 617083 3169 1445266 316.8905518 564046 316.8905518 258701 316.8905518 42449 86073 84133 82263 42456 KYNURENINE 53885 71516 63622 214010 53595 54610 30766 76304 27490 72165 177381 203578 75923 551557 398192 559229 70850 92907 49503 60032 136650 173379 162802 174285 161359 Phenylalanine 83740448 50533700 77929576 59956128 89768656 55045232 75998248 67680632 59482060 52960764 64898908 47499920 78738440 55594588 95860328 47234644 95989040 65423728 65676924 45011520 56757948 59478188 59889364 61322732 61648068 Indoline 52215504 32310040 46939648 37616532 57074552 34377556 47195040 42290292 37710624 33497694 40234656 29523474 48418128 35290408 59589112 30510200 59476060 40584052 40383612 27551450 36453904 37601784 38152880 38243060 39497464 Butyryl carnitine (isomer of 920) 7373294 1185314 4017556 953912 7282012 1085498 6193218 1494260 6114928 1304670 4723564 922858 4679336 950855 8804042 1217091 3339640 1103341 5367322 1166834 2323809 2514679 2717996 2649666 2636331 N,N-Diethyl-4-hydroxybenzamide 1043124 441941 2742690 762184 551071 932737 833805 1271601 740153 614453 731615 641188 564035 568655 1392781 516385 553550 713229 619929 524608 722684 677088 784406 778552 759261 Serylleucine 20208 777369 3836 880972 27941 141115 4190 808199 17305 599040 14313 907212 4356 145219 13456 682562 26589 60581 3999 301124 236687 291989 265970 281977 323679 o-Anisic acid 934162 799727 1043551 931988 431780 1498048 801971 1190165 1057630 1409093 753281 1753256 461223 564684 1622502 1362562 294237 535049 789804 847994 320349 401734 1015501 901896 616472 3,5-Dimethoxycinnamic acid 1976494 2108528 1430949 891155 2368356 998006 2414436 2086652 2236341 2065287 2337114 2404561 2454636 2211627 2843227 2302862 2379251 1304980 2485228 2459878 1952522 2130132 2045592 2387446 2227548 Ala-Leu 68163 515928 4957 531802 32756 103868 22548 572879 18055 364635 6676 686274 15493 128928 14496 428898 37028 46793 3265 193008 181005 210370 194383 201966 209294 Threonylleucine (isomer of 809, 926) 7571 211981 325.3611816 312515 5820 44315 325.3611816 313699 8393 216208 3979 334233 3685 51049 4573 251185 7017 28202 3844 102840 95995 98125 106043 102329 99617 Gly-Leu 98278 337552 150764 414674 115139 283196 116799 431060 168584 343141 181899 350151 212656 292224 195340 319180 233701 279588 76386 264804 230293 236218 228919 245847 256118 Isoleucylaspartate 5916 128872 7186 164633 8083 158688 3439 213366 40072 142507 13539 150441 38346 150714 10467 143914 196697 133107 343.8971436 136099 88592 83406 89719 85539 88414 Indole-3-carbinol 4281 1212333 4745 1127766 3241 1102144 4379 1441715 5236 560448 3759 1015893 10412 1206768 17338 1206559 5500 1118880 7303 1186592 477822 537784 537437 516448 526394 Tryptophan 8171754 9864986 6849921 11100693 10355732 10726849 6576919 19301242 5599860 9780193 4712228 7871810 6498204 8715034 10310829 6315528 7858230 18778322 6800694 7787468 8040434 8402283 8004071 8171214 8102570 3`-Aminoacetophenone 726026 251236 286088 655900 206350 315468 278316 150999 339804 262599 716267 1061060 483931 202495 1029291 367533 416257 190045 461290 377071 853944 900503 1058916 1233534 1386791 Hexaethylene glycol 147939 170847 196537 172509 511407 105571 153208 406629 129968 43715 207794 29528 186049 285530 812232 191020 254370 187207 153138 225580 163216 170305 186122 220218 237856 Ketamine 304289 192648 353967 233733 239314 432058 331259 259743 237402 137036 192283 320109 308236 201089 291701 228209 218314 175685 157469 163997 1151739 1379240 1561775 2058287 2158832 Harmaline 1261807 553641 552404 966059 502712 675681 532750 447052 701596 600824 999638 873508 1240369 355618 1691577 712229 743003 500435 860687 896491 689240 614943 670648 796774 837826 5-hydroxy-6,7-dimethoxyflavone 431.9287109 44152 431.9287109 431.9287109 431.9287109 140633 431.9287109 270518 431.9287109 48769 431.9287109 36283 431.9287109 96171 431.9287109 200803 431.9287109 135660 431.9287109 100848 17184 25249 27753 20178 37106 OCP_239.0946_17.0 973342 486598 548648 961837 264114 269071 558555 490947 340642 699934 1010761 1040816 652374 495616 1163047 530051 758353 600961 703257 545544 623890 808324 823117 807843 832086 "13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one" 219354 316553 171918 292389 258862 388675 253769 318356 461109 255993 387783 420121 205799 317960 436655 385020 351626 264089 317507 294847 226054 176069 134998 237111 189492 Pyrenocin A putative 2725102 2871236 1346619 2712881 2529652 2640313 2601645 677703 2214962 3051954 2371494 1144226 2119658 3144465 2931521 2798088 2187837 1263400 2043932 3003406 1168725 1654551 1461269 388457 2819512 ETHYL 3-INDOLEACETATE (IORA) 525999 199638 601652 146658 657589 111636 565823 158839 364882 123088 596763 162182 388149 185434 1462494 195817 416417 128926 430682 59567 362362 306977 314217 337705 323371 Pesticide3_Cycluron_C11H22N2O_3-Cyclooctyl-1,1-dimethylurea 1041503 998748 1149964 906732 655940 1394594 1045221 1145654 1258188 1405967 1485928 1260844 1323381 986155 1329085 1385965 1171442 1203928 1261636 1449494 1337822 1480026 658699 1300878 1025229 (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one 1347079 1593784 1512247 1323828 1303784 1433145 1279078 1313380 1291939 1417578 976725 1105750 1354706 1464290 1286477 1518595 1286277 1483509 1303410 834163 1482534 1330858 1319367 1281906 1220228 columbianetin 319039 221830 307996 229850 317751 149877 284081 228314 367497 188740 385959 282190 281505 146930 560975 195809 408312 187748 415865 188271 231804 234056 236813 274609 224942 (2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one 10938656 10178566 9941839 10225106 9862803 10630053 10386203 9693372 10240801 9990764 10239988 9749254 10554538 10262140 10249429 10263190 9851908 10189993 10825815 10390377 10644024 10442186 10516608 10860409 10005357 delta-Undecalactone 6189379 6492026 6316360 6063954 5794933 6236788 5928456 5870611 6152486 6751745 6415946 6145950 6022941 6061892 6992820 6864588 6287887 6346502 5477634 5421740 6493711 5693908 6046500 6058666 5966839 Neocuproine 12878377 1491102 24401004 1642308 38014320 1611616 35529024 2415720 16774397 2380298 30471622 1745250 14436782 5322041 23020700 4138208 18455968 1234493 6634568 1140733 8595683 8923151 9399727 7011898 9145202 N,N-Dimethyldodecylamine N-oxide 845020 374891 1692586 931300 691442 553160 687038 560256 554785 381522 535532 825133 678455 792222 609281 638939 574010 681440 775048 640532 498746 410819 563246 619041 516377 N-Butylbenzenesulfonamide 5187632 6103563 6201020 5004326 5513796 5821734 4848728 5950704 5036558 6169418 5271510 5460732 6367174 4995756 5976012 5316496 5099538 6095084 6502431 4904544 6245562 5496028 5448712 4903070 6182740 Triphenylphosphine oxid 647680 1338013 1410281 1047752 322131 292528 884614 327916 382790 1004385 912162 1012231 327631 299278 496991 187509 729383 491080 430418 278019 550019 741409 410336 581566 548840 delta-Decalactone 3941381 1941268 3996313 1444674 4071078 3305144 3049343 2120861 4249148 2920345 2530685 4006548 1132036 2818632 4102304 4620538 4153818 3818728 2853358 2735890 4833234 3965988 5973728 5001734 2579739 NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one 3840506 997476 3968336 2796808 2578346 1377953 6071238 659669 4049634 1357114 3138436 2310329 2425623 3178334 3608122 2481894 2430443 3398912 1379097 739985 2266369 2720593 5178125 704957 3679564 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 266165 268626 348350 491362 183304 165756 159488 95198 201517 487265 264161 124506 372903 282198 69685 383212 146015 240851 302719 79425 477621 214774 97407 536487 197685 gamma-Decalactone 2713255 1676550 2005933 1769448 3237073 1436060 2584180 1609084 1864020 1498339 1503310 1607635 2593734 979952 1169048 1858557 1784901 810211 1917655 1291067 1191085 2636640 5973728 2373844 2365466 C10H8O3; PlaSMA ID-436 1994513 1247655 610760 1394052 1401123 1172614 640719 1180288 1632775 708350 1433764 1355802 1074566 1405839 1505586 1189844 1128278 1161362 1316013 1253289 1361357 1089320 684428 789312 1222730 Dihydrojasmone 1521105 2226604 1142072 848074 1726410 2391348 1273254 937454 1251994 890298 2274147 1355002 1003575 1087114 1683116 3070382 430786 941601 2172076 1130296 1920041 1289633 978219 3584112 2768940 C13H18O; PlaSMA ID-565 548909 142436 1218420 380629 1532926 260476 2760550 262436 633390 599016 5494674 1240420 435949 1319465 6944512 3341714 1499800 449086 690131 261100 1322591 710487 884686 898476 1448299 CocamidoprpylBetaine 13418 38449 23400 17597 533000 58907 435009 38411 16307 51542 70111 32228 1341.798145 14928 17043 182858 37646 15804 34433 58377 36983 19359 45724 72233 17035 gamma-Dodecalactone 2308823 590485 3584373 2283474 1448522 4132216 2190768 2272504 2538828 2112352 2308592 3105139 2218971 4183146 1847295 3026078 4420374 3347914 2065054 4469395 4129333 2659354 1576811 1410870 2538636 PRI_303.1340_15.8 40326 718254 547994 177760 500795 1593949 172971 1400910 168207 219025 12886 3578935 855118 286930 1209.115332 214312 18669 511415 12091 516076 197057 218188 266816 106692 125195 NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one 5618656 4894868 5996766 4131818 7005398 3787999 5759623 4602268 5523674 4942478 5743362 4805470 7006186 4703699 7357579 5722948 5523610 4942392 3829688 5222760 4372240 3714363 4056490 2315505 6204232 Loliolide 1588481 2661877 1365976 1872122 1724634 1553830 1679828 2455807 1539253 2335150 2693944 2500905 1931404 1786962 1781692 1647017 2971679 1534246 2280581 2461800 2201202 1641909 1913320 2942207 1994793 angoletin 2744770 2403770 2048716 1976347 1912322 1889033 1516076 1844688 1653676 1136321 1743288 1859406 2406474 2273884 2475668 1982644 2185930 1860043 1837406 1267837 2628929 1537215 1931974 1871319 2016311 "2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid" 452069 627724 560369 651060 214308 430380 328311 296977 542766 200257 270925 419638 314053 401765 440592 555997 345495 185688 402725 209516 640626 354386 265881 231410 355691 "(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid" 157644 89596 183716 101233 63646 131003 51832 195516 146181 91236 221166 172324 115474 65106 69052 80007 274148 225694 100319 65016 121705 26067 68754 114261 259964 "8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid" 206389 162025 195600 135643 94636 145569 60914 462413 98229 204903 153144 107323 77711 206770 62318 183857 118988 89901 23499 235292 129658 161248 269778 201878 105559 Pentadecanoyl Ethanolamide 319112 222720 148296 164171 148854 130656 73036 118780 109258 59747 95498 124992 61258 88922 94739 72607 92776 86890 53927 51767 224522 97157 72505 127730 77091 2-Myristoylglycerol 19442 703451 325579 1944.223633 384541 2415458 825991 1501354 208167 1121011 1944.223633 1944.223633 64680 2301786 1944.223633 2260183 587455 1339946 1944.223633 2412449 629660 377711 367979 314971 452548 LPC 16:0 834.0831055 127392 258001 834.0831055 565182 319535 451664 641912 84961 357089 834.0831055 834.0831055 834.0831055 601516 834.0831055 560494 201686 303732 834.0831055 398278 88476 53483 57680 39638 49003 Oleamide 7691 190479 440696 8058 596501 5841916 1098415 1273970 280357 220824 23185 15308 12207 3732088 769.1088867 293366 340348 315236 769.1088867 1089643 310093 205167 295324 228204 304395 Ceratodictyol 1459667 24184528 14485651 1077234 14778271 86182776 31119808 46147932 10574987 39506948 320900 376561 4355416 74681656 655657 75088320 20727820 42594912 118710 85358216 20287576 16319129 15034658 14242329 16611705 C21H36O4; PlaSMA ID-1954 3376080 42848900 26997440 2508397 24405656 133797688 44931000 70455128 19308670 54395912 697152 1192219 9325859 114834472 1368693 112809056 38535628 66660268 385850 118719408 37212540 28957008 28376204 25262526 31326046 "(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide" 1470.834375 1470.834375 37958 1470.834375 14708 457667 20559 94353 1470.834375 20926 1470.834375 1470.834375 1470.834375 104821 1470.834375 18006 1470.834375 25453 1470.834375 83609 1470.834375 1470.834375 1470.834375 1470.834375 1470.834375 Di(2-ethylhexyl)phthalate (DEHP) 620979 711402 744320 525055 691926 708803 651434 646169 462087 556229 461918 494922 550536 620746 539586 684991 486489 652398 498934 706517 563357 635685 373349 415485 515149 1-Monostearin 731239 13725987 4895990 328393 4900235 23465976 14530128 17430308 3957261 17598706 55127 180539 1071634 25600480 171539 24207032 7947857 13988998 7200 32685316 7429772 6582070 4313592 5829164 5426904 7-Oxocholesterol 919301 1792.6375 17926 1792.6375 46348 1792.6375 75893 1792.6375 164525 1792.6375 1792.6375 1792.6375 496950 206482 1792.6375 211349 200993 1792.6375 48220 1792.6375 208396 121616 112659 91344 81535 Erucamide 3331921 21884098 41629612 1041569 29903190 96013232 30971398 58977080 11959093 44618248 1226710 1677107 2057064 48160340 646117 37170032 9602069 40871496 624984 67183648 16901302 14921085 12370830 15780090 14211268 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Average Rt(min) Average Mz Formula KEGG BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE (IORA) 1.967 332.56161 C21H27N7O14P2 C00003 URIDINE 5'-DIPHOSPHATE (IORA) 2.6 203.00826 C9H14N2O12P2 C00015 S-ADENOSYLHOMOCYSTEINE (IORA) 2.467 193.06853 C14H20N6O5S C00021 L-Glutamic acid 2.896 148.06064 C5H9NO4 C00025 Glycine 2.015 76.03961 C2H5NO2 C00037 LYSINE (IORA) 1.291 147.11304 C6H14N2O2 C00047 Aspartic acid 2.299 134.04503 C4H7NO4 C00049 CYTIDINE MONOPHOSPHATE (IORA) 1.716 324.05951 C9H14N3O8P C00055 ARGININE (IORA) 1.439 175.11917 C6H14N4O2 C00062 GLUTAMINE (IORA) 1.504 147.07666 C5H10N2O3 C00064 SERINE (IORA) 1.465 106.05009 C3H7NO3 C00065 ASCORBATE (IORA) 1.854 177.03961 C6H8O6 C00072 L-Tryptophan 1.37 205.09271 C11H12N2O2 C00078 Urea 1.549 61.03988 CH4N2O C00086 Glycerophosphate(2) 1.827 173.02106 C3H9O6P C00093 CYSTEINE (IORA) 1.563 122.02722 C3H7NO2S C00097 URACIL (IORA) 2.018 113.03481 C4H4N2O2 C00106 Uracil 2.607 113.03482 C4H4N2O2 C00106 Choline 1.439 104.1072 C5H14NO C00114 BIOTIN 5.783 245.09978 C10H16N2O3S C00120 PUTRESCINE (IORA) 1.261 89.10773 C4H12N2 C00134 HISTIDINE (IORA) 1.324 156.0768 C6H9N3O2 C00135 L-Histidine 3.537 156.08437 C6H9N3O2 C00135 GUANOSINE MONOPHOSPHATE (IORA) 2.66 364.06485 C10H14N5O8P C00144 ADENINE (IORA) 1.771 136.06216 C5H5N5 C00147 Adenine 2.969 136.06195 C5H5N5 C00147 NICOTINAMIDE (IORA) 1.624 123.05556 C6H6N2O C00153 5'-S-Methylthioadenosine 5.726 298.0968 C11H15N5O3S C00170 Thymine 4.234 127.05041 C5H6N2O2 C00178 AGMATINE SULFATE (IORA) 1.345 131.12949 C5H14N4 C00179 Benzoic acid 2.789 123.0444 C7H6O2 C00180 GUANINE (IORA) 1.814 152.05701 C5H5N5O C00242 Taurine 1.516 126.02217 C2H7NO3S C00245 SORBOSE (IORA) 1.202 91.03938 C6H12O6 C00247 PYRIDOXAL (IORA) 1.923 168.06592 C8H9NO3 C00250 NICOTINATE (IORA) 1.935 124.03967 C6H5NO2 C00253 HYPOXANTHINE (IORA) 2.247 137.04596 C5H4N4O C00262 HOMOSERINE (IORA) 1.5 120.06582 C4H9NO3 C00263 D-Mannose-6-phosphate 1.826 261.03723 C6H13O9P C00275 Aniline 2.614 94.06538 C6H7N C00292 INOSINE (IORA) 3.287 269.0885 C10H12N4O5 C00294 URIDINE (IORA) 2.607 245.07713 C9H12N2O6 C00299 CREATINE (IORA) 1.553 132.0771 C4H9N3O2 C00300 SPERMIDINE (IORA) 1.126 146.1655 C7H19N3 C00315 L-CARNITINE (IORA) 1.463 162.11279 C7H15NO3 C00318 DErySphingosine 12.399 300.29031 C18H37NO2 C00319 CITRULLINE (IORA) 1.516 176.10307 C6H13N3O3 C00327 GLUCOSAMINE (IORA) 1.523 180.08705 C6H13NO5 C00329 DEOXYGUANOSINE (IORA) 2.971 268.10452 C10H13N5O4 C00330 METHYL 4-AMINOBUTYRATE (IORA) 1.5 118.0866 C5H11NO2 C00334 DEOXYGUANOSINE-MONOPHOSPHATE (IORA) 1.953 348.0708 C10H14N5O7P C00362 DEOXYURIDINE-MONOPHOSPHATE (IORA) 14.862 155.02956 C9H13N2O8P C00365 CYTOSINE (IORA) 1.767 112.05092 C4H5N3O C00380 XANTHINE (IORA) 2.545 153.04091 C5H4N4O2 C00385 GUANOSINE (IORA) 3.287 284.09897 C10H13N5O5 C00387 HISTAMINE (IORA) 1.257 112.08721 C5H9N3 C00388 PIPECOLATE (IORA) 1.292 130.08667 C6H11NO2 C00408 DIHYDROURACIL (IORA) 1.962 115.05051 C4H6N2O2 C00429 5-AMINOPENTANOATE (IORA) 1.123 118.08657 C5H11NO2 C00431 N-alpha-Acetyl-L-ornithine 1.718 175.10797 C7H14N2O3 C00437 CYTIDINE (IORA) 1.767 244.09326 C9H13N3O5 C00475 PROPENOIC ACID 2.606 73.02872 C3H4O2 C00511 HYDROQUINONE 5.241 111.0443 C6H6O2 C00530 Cyclohexanamine 1.707 100.1124 C6H13N C00571 PHOSPHORYLCHOLINE (IORA) 1.502 184.07362 C5H14NO4P C00588 Phosphocholine 1.829 184.07362 C5H15NO4P C00588 2,5-DIHYDROXYBENZOATE (IORA) 3.206 155.02985 C7H6O4 C00628 3-Hydroxyanthranilic acid 1.566 154.05878 C7H7NO3 C00632 3-HYDROXYANTHRANILATE (IORA) 3.063 154.05005 C7H7NO3 C00632 sn-Glycero-3-phosphocholine 1.512 258.11041 C8H21NO6P C00670 Glycine-Betaine 2.355 118.08657 C5H11NO2 C00719 Nicotine 1.97 163.12338 C10H14N2 C00745 Pyridine 1.525 80.04982 C5H5N C00747 SPERMINE (IORA) 1.055 203.22342 C10H26N4 C00750 RETINOATE (IORA) 11.465 301.21619 C20H28O2 C00777 UROCANATE (IORA) 1.931 139.05048 C6H6N2O2 C00785 Urocanic acid 14.748 139.05489 C6H6N2O2 C00785 Creatinine 3.377 114.06654 C4H7N3O C00791 SPHINGANINE (IORA) 10.958 302.30566 C18H39NO2 C00836 4-PYRIDOXATE (IORA) 2.598 184.05855 C8H9NO4 C00847 Pantothenate 4.911 220.11807 C9H17NO5 C00864 DEOXYCYTIDINE (IORA) 1.93 228.0981 C9H13N3O4 C00881 3-METHYLADENINE (IORA) 1.98 150.07745 C6H7N5 C00913 Indoleacetic acid 5.785 176.07422 C10H9NO2 C00954 AMINOADIPATE (IORA) 1.63 162.07652 C6H11NO4 C00956 DIHYDROXYFUMARATE (IORA) 14.556 149.01231 C4H4O6 C00975 1,3-DIAMINOPROPANE (IORA) 1.182 75.09198 C3H10N2 C00986 TRIGONELLINE (IORA) 1.573 138.05528 C7H7NO2 C01004 O-PHOSPHOSERINE (IORA) 1.494 186.01665 C3H8NO6P C01005 N8-Acetylspermidine 1.449 188.17607 C9H21N3O C01029 4-GUANIDINOBUTANOATE (IORA) 1.837 146.09273 C5H11N3O2 C01035 1,3 Cyclohexanedione 14.78 113.05998 C6H8O2 C01066 THIAMINE MONOPHOSPHATE (IORA) 1.581 173.04243 C12H17N4O4PS C01081 Trimethylamine N-oxide 10.755 76.07593 C3H9NO C01104 DEOXYCARNITINE (IORA) 1.478 146.12901 C7H15NO2 C01181 1-AMINOCYCLOPROPANECARBOXYLATE (IORA) 1.52 102.05519 C4H7NO2 C01234 CYS-GLY (IORA) 1.588 179.0484 C5H10N2O3S C01419 Cysteinylglycine 2.13 179.04872 C5H10N2O3S C01419 Tacrine 9.95 199.13092 C13H14N2 C01453 trans-Ferulic acid 10.994 177.05479 C10H10O4 C01494 TYROSINE (IORA) 2.785 182.08144 C9H11NO3 C01536 CADAVERINE (IORA) 1.21 103.12325 C5H14N2 C01672 Erythrose 2.308 121.03994 C4H8O4 C01796 valeramide 5.901 102.09171 C5H11NO C01842 OXOPROLINE (IORA) 1.514 130.05026 C5H7NO3 C01879 L-5-Oxoproline 2.584 130.05005 C5H7NO3 C01879 2-AMINOPHENOL (IORA) 1.533 110.06036 C6H7NO C01987 5-VALEROLACTONE (IORA) 2.936 101.06001 C5H8O2 C02240 5-Methylcytosine 1.96 126.06641 C5H7N3O C02376 1-METHYLADENOSINE (IORA) 1.98 282.12018 C11H15N5O4 C02494 2-HYDROXYPYRIDINE (IORA) 2.068 96.04471 C5H5NO C02502 2-Phenylacetamide 2.79 136.076 C8H9NO C02505 O-ACETYLCARNITINE (IORA) 1.842 204.12355 C9H17NO4 C02571 3-UREIDOPROPIONATE 1.957 133.06096 C4H8N2O3 C02642 Coniferyl aldehyde 9.272 179.07057 C10H10O3 C02666 N-ACETYLPUTRESCINE (IORA) 1.683 131.11821 C6H14N2O C02714 N,N-Dimethylaniline 4.295 122.09669 C8H11N C02846 1-Methylnicotinamide 1.449 137.07115 C7H9N2O C02918 PALMITOYLCARNITINE (IORA) 11.019 400.34143 C23H45NO4 C02990 N,N-Acetylhistidine 2.752 198.09514 C8H11N3O3 C02997 N,N-Dimethylformamide 2.135 74.06034 C3H7NO C03134 N,N-DIMETHYL-ARGININE (IORA) 1.506 203.15074 C8H18N4O2 C03626 "2',4'-DIHYDROXYACETOPHENONE (IORA)" 8.037 153.05489 C8H8O3 C03663 S-Carboxymethylcysteine 2.525 180.03256 C5H9NO4S C03727 Dopamine 2.989 154.08392 C8H11NO2 C03758 3-HYDROXYMETHYLGLUTARATE (IORA) 2.726 163.06161 C6H10O5 C03761 N,N,N-TRIMETHYLLYSINE (IORA) 1.382 189.1601 C9H20N2O2 C03793 4-Methyl-5-thiazoleethanol 1.438 144.04797 C6H9NOS C04294 N-Acetylhistamine 1.758 154.09778 C7H11N3O C05135 AMINOISOBUTANOATE (IORA) 1.481 104.071 C4H9NO2 C05145 3-METHOXYTYRAMINE (IORA) 3.424 168.10217 C9H13NO2 C05587 5-Hydroxyindoleacetic acid 2.454 192.06923 C10H9NO3 C05635 5-Hydroxy-3-indoleacetic acid 4.003 192.06601 C10H9NO3 C05635 PHOSPHONOACETATE (IORA) 1.213 140.99593 C2H5O5P C05682 Harmine 8.152 213.10995 C13H12N2O C06538 Atrazine 4.621 216.09973 C8H14ClN5 C06551 Atrazine-desethyl 4.443 188.06841 C6H10ClN5 C06559 Desethyl atrazine 5.836 188.07083 C6H10ClN5 C06559 Triethanolamine 1.453 150.11275 C6H15NO3 C06771 DIETHANOLAMINE (IORA) 1.458 106.08658 C4H11NO2 C06772 Paracetamol 14.83 152.07085 C8H9NO2 C06804 Carbamazepine 9.716 237.11026 C15H12N2O C06868 Levamisole 1.588 205.08206 C11H12N2S C07070 Sulfadiazine 3.08 251.06396 C10H10N4O2S C07658 Etidronate 3.618 206.98033 C2H8O7P2 C07736 1,4-Cyclohexanedione 10.634 113.05997 C6H8O2 C08063 SEBACATE (IORA) 9.529 203.12784 C10H18O4 C08277 1-Hexylamine 2.483 102.12811 C6H15N C08306 Harman 7.96 183.09209 C12H10N2 C09209 "(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid" 9.477 207.06306 C11H10O4 C09311 NCGC00095801-05!7-hydroxychromen-2-one 11.462 163.039 C9H6O3 C09315 SALSOLINOL (IORA) 2.241 180.10228 C10H13NO2 C09642 Benzamide 4.291 122.05797 C7H7NO C09815 Thymol 11.168 151.11195 C10H14O C09908 Proline betaine 1.318 144.10204 C7H13NO2 C10172 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone 2.69 205.11833 C13H16O2 C10702 Paeonol 9.586 167.07054 C9H10O3 C10712 DEET 10.987 192.13855 C12H17NO C10935 2,6-Xylidine 14.387 122.0967 C8H11N C11004 N-Methyl-2-pyrrolidone 4.295 100.07598 C5H9NO C11118 N-ALPHA-ACETYLLYSINE (IORA) 1.65 189.12379 C8H16N2O3 C12989 N4-Acetylsulfamethoxazole 1.475 296.06659 C12H13N3O4S C13061 Benzyl butyl phthalate 11.422 313.14331 C19H20O4 C14211 Tri(butoxyethyl) phosphate 11.48 399.25064 C18H39O7P C14446 25-HYDROXYCHOLESTEROL (IORA) 2.126 202.18025 C27H46O2 C15519 ASPARTATE (IORA) 1.516 134.04482 C4H7NO4 C16433 Curcumenol 11.345 235.16956 C15H22O2 C16942 Diuron 1.756 233.02715 C9H10Cl2N2O C18428 Chlortoluron 7.194 213.07365 C10H13ClN2O C18817 Sulfamethazine 11.209 279.09351 C12H14N4O2S C19530 Norharman 6.674 169.08377 C11H8N2 C20157 Gabapentin 10.623 172.13342 C9H17NO2 D00332 Anileridine 11.169 353.22986 C22H28N2O2 D02941 2-Mercapto benzimidazole 1.234 151.04543 C7H6N2S 3-METHYLHISTAMINE (IORA) 1.244 126.10289 C6H11N3 4-Methylpyrimidine 1.258 95.06068 C5H6N2 Pyrrolidine 1.263 72.08111 C4H9N L-beta-Homolysine 1.345 161.1286 C7H16N2O2 2-[(1S)-1-hydroxyethyl]-1H-quinazolin-4-one 1.364 191.07698 C10H10N2O2 Harmol 1.367 199.08455 C12H10N2O N-ACETYLSERINE (IORA) 1.491 148.06065 C5H9NO4 N-ACETYLASPARAGINE (IORA) 1.515 88.03961 C6H10N2O4 Alanine 1.538 90.05535 C3H7NO2 3-Hydroxypyridine 1.548 96.04472 C5H5NO 4-Hydroxybenzotriazole 1.558 136.04832 C6H5N3O D-Ala-D-ala 1.644 161.09239 C6H12N2O3 gamma-Glutamylglutamine 1.664 276.11963 C10H17N3O6 Ergothioneine 1.688 230.09592 C9H15N3O2S Thiazolidine-4-carboxylic acid 1.695 134.02733 C4H7NO2S 5-Aminovaleric acid betaine 1.727 160.13348 C8H17NO2 N-Acetylneuraminic acid 1.747 310.11337 C11H19NO9 N-Acetylarginine 1.797 217.12979 C8H16N4O3 DL-Pipecolinic acid 1.898 130.08647 C6H11NO2 N-METHYL-L-GLUTAMATE 1.901 162.07654 C6H11NO4 4-Hydroxymandelonitrile 1.926 150.05527 C8H7NO2 Valine 1.934 118.08657 C5H11NO2 N-epsilon-Acetyllysine 1.939 189.12379 C8H16N2O3 3-Methylcytidine 1.96 258.10876 C10H15N3O5 Glutathione (reduced) 2.131 308.09143 C10H17N3O6S Norvaline betaine 2.175 160.14465 C8H17NO2 Methioninesulfoxide 2.186 166.05356 C5H11NO3S 2-Methylbenzothiazole 2.188 150.03876 C8H7NS Methionine 2.192 150.05847 C5H11NO2S Phthalic anhydride 2.194 149.02353 C8H4O3 Maleamic acid 2.294 116.03453 C4H5NO3 Vinyl Carbamate 2.296 88.03961 C3H5NO2 N-Acetyl-DL-aspartic acid 2.298 176.05573 C6H9NO5 Isoleucylserine 2.55 219.13416 C9H18N2O4 Epigallocatechin 2.703 307.08389 C15H14O7 N-Acetyl-DL-glutamic acid 2.707 190.0713 C7H11NO5 Imidacloprid-urea 2.708 212.05324 C9H10ClN3O Proline 2.733 116.07093 C5H9NO2 Coumaric acid 2.791 147.04436 C9H8O3 N-Acetyl-Asp-Glu 2.902 305.09857 C11H16N2O8 Propionylcarnitine 2.903 218.13911 C10H19NO4 2-Methylpyrrolidine 3.052 86.09679 C5H11N D-Alloisoleucine 3.052 132.10214 C6H13NO2 Isoleucine 3.247 132.10214 C6H13NO2 3-Acetylindole 3.291 160.07614 C10H9NO Anabasamine 3.497 254.16145 C16H19N3 1,4-Cyclohexanedicarboxylic acid 3.575 173.07878 C8H12O4 Ritalinic acid 3.763 220.13342 C13H17NO2 C9H14N; PlaSMA ID-119 3.86 136.11243 C9H14N (-)-Eburnamonine 3.904 295.18817 C19H22N2O N-ACETYLPROLINE (IORA) 3.964 158.08134 C7H11NO3 KYNURENINE 4.012 209.09236 C10H12N2O3 Phenylalanine 4.44 166.08658 C9H11NO2 Indoline 4.441 120.081 C8H9N Butyryl carnitine (isomer of 920) 4.468 232.15474 C11H21NO4 N,N-Diethyl-4-hydroxybenzamide 4.62 194.11771 C11H15NO2 Serylleucine 4.781 219.13416 C9H18N2O4 o-Anisic acid 4.911 153.05235 C8H8O3 3,5-Dimethoxycinnamic acid 4.96 209.07857 C11H12O4 Ala-Leu 5.013 203.13947 C9H18N2O3 Threonylleucine (isomer of 809, 926) 5.074 233.14986 C10H20N2O4 Gly-Leu 5.109 189.12346 C8H16N2O3 Isoleucylaspartate 5.287 247.12949 C10H18N2O5 Indole-3-carbinol 5.364 130.06537 C9H9NO Tryptophan 5.837 205.09743 C11H12N2O2 3`-Aminoacetophenone 6.163 136.07367 C8H9NO Hexaethylene glycol 6.36 283.17538 C12H26O7 Ketamine 7.616 238.09952 C13H16ClNO Harmaline 7.895 215.12567 C13H14N2O 5-hydroxy-6,7-dimethoxyflavone 8.31 299.09647 C17H14O5 OCP_239.0946_17.0 8.518 239.08899 C12H15ClN2O "13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one" 8.519 251.08907 C15H10N2O2 Pyrenocin A putative 8.673 209.07857 C11H12O4 ETHYL 3-INDOLEACETATE (IORA) 10.021 204.10242 C12H13NO2 Pesticide3_Cycluron_C11H22N2O_3-Cyclooctyl-1,1-dimethylurea 10.255 199.18069 C11H22N2O (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one 10.298 253.10516 C13H16O5 columbianetin 10.485 247.09406 C14H14O4 (2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one 10.547 215.12822 C11H18O4 delta-Undecalactone 10.796 185.15367 C11H20O2 Neocuproine 10.82 209.11508 C14H12N2 N,N-Dimethyldodecylamine N-oxide 10.873 230.24773 C14H31NO N-Butylbenzenesulfonamide 10.881 214.08969 C10H15NO2S Triphenylphosphine oxid 11.022 279.09351 C18H15OP delta-Decalactone 11.033 171.13811 C10H18O2 NCGC00384951-01!2-(6-hydroxy-6-methylheptyl)-2H-furan-5-one 11.139 195.13814 C12H20O3 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 11.151 217.14354 C11H20O4 gamma-Decalactone 11.181 171.13811 C10H18O2 C10H8O3; PlaSMA ID-436 11.188 177.05479 C10H8O3 Dihydrojasmone 11.206 167.1433 C11H18O C13H18O; PlaSMA ID-565 11.207 191.14328 C13H18O CocamidoprpylBetaine 11.244 343.29523 C19H38N2O3 gamma-Dodecalactone 11.262 199.1694 C12H22O2 PRI_303.1340_15.8 11.274 303.13812 C16H18N2O4 NCGC00380112-01!2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one 11.289 209.15364 C13H22O3 Loliolide 11.399 197.11751 C11H16O3 angoletin 11.463 301.14114 C18H20O4 "2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid" 11.464 251.16437 C15H22O3 "(3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid" 11.473 321.2399 C20H32O3 "8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid" 11.562 293.20911 C18H28O3 Pentadecanoyl Ethanolamide 11.892 286.27405 C17H35NO2 2-Myristoylglycerol 11.998 303.2536 C17H34O4 LPC 16:0 12.142 496.33887 C24H50NO7P Oleamide 12.566 282.27917 C18H35NO Ceratodictyol 12.608 331.28445 C19H38O4 C21H36O4; PlaSMA ID-1954 12.611 353.26639 C21H36O4 "(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide" 13.009 334.31064 C22H39NO Di(2-ethylhexyl)phthalate (DEHP) 13.258 391.28403 C24H38O4 1-Monostearin 13.426 359.31552 C21H42O4 7-Oxocholesterol 14.242 401.34073 C27H44O2 Erucamide 14.243 338.34171 C22H43NO METABOLITES_END #END