#METABOLOMICS WORKBENCH Juli_Liu_20220909_012512 DATATRACK_ID:3453 STUDY_ID:ST002281 ANALYSIS_ID:AN003725 PROJECT_ID:PR001461 VERSION 1 CREATED_ON September 13, 2022, 8:52 am #PROJECT PR:PROJECT_TITLE Metabolite patterns between isogenic normal hiPSCs and Trisomy hiPSCs PR:PROJECT_SUMMARY We wanted to compare metabolites patterns between isogenic normal hiPSCs and PR:PROJECT_SUMMARY Trisomy hiPSCs. All hiPSCs cell lines were generated from same mosaic Down PR:PROJECT_SUMMARY symdrome patient. PR:INSTITUTE Guangdong provincial people's hospital PR:DEPARTMENT Medical Research Center PR:LABORATORY Liu Lab PR:LAST_NAME Liu PR:FIRST_NAME Juli PR:ADDRESS Zhongshan 2nd road PR:EMAIL liujuli@gdph.org.cn PR:PHONE +8602083827812 #STUDY ST:STUDY_TITLE Metabolite patterns between isogenic normal hiPSCs and Trisomy hiPSC ST:STUDY_SUMMARY We wanted to compare metabolites patterns between isogenic normal hiPSCs and ST:STUDY_SUMMARY Trisomy hiPSCs. All hiPSCs cell lines were generated from same mosaic Down ST:STUDY_SUMMARY symdrome patient. ST:INSTITUTE Guangdong provincial people's hospital ST:DEPARTMENT Medical Research Center ST:LABORATORY Liu lab ST:LAST_NAME Liu ST:FIRST_NAME Juli ST:ADDRESS Zhongshan 2nd road ST:EMAIL liujuli@gdph.org.cn ST:PHONE +8602083827812 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS Human pluripotent stem cells #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 - HFX3_1074585_CP_blank Genotype:blank | Treatment:positive mode-blank RAW_FILE_NAME=HFX3_1074585_CP_blank SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CP_QC1 Genotype:quality control 1 (QC1) | Treatment:positive mode-quality control 1 (QC1) RAW_FILE_NAME=HFX3_1074585_CP_QC1 SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CP_QC2 Genotype:quality control 2 (QC2) | Treatment:positive mode-quality control 2 (QC2) RAW_FILE_NAME=HFX3_1074585_CP_QC2 SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CP_QC3 Genotype:quality control 3 (QC3) | Treatment:positive mode-quality control 3 (QC3) RAW_FILE_NAME=HFX3_1074585_CP_QC3 SUBJECT_SAMPLE_FACTORS - HFX3_CP1_FZTM220002975-1A_N1 group Genotype:isogenic normal hiPSCs (N1) | Treatment:positive mode-normal RAW_FILE_NAME=HFX3_CP1_FZTM220002975-1A_N1 group SUBJECT_SAMPLE_FACTORS - HFX3_CP2_FZTM220002976-1A_N2 group Genotype:isogenic normal hiPSCs (N2) | Treatment:positive mode-normal RAW_FILE_NAME=HFX3_CP2_FZTM220002976-1A_N2 group SUBJECT_SAMPLE_FACTORS - HFX3_CP3_FZTM220002977-1A_N3 group Genotype:isogenic normal hiPSCs (N3) | Treatment:positive mode-normal RAW_FILE_NAME=HFX3_CP3_FZTM220002977-1A_N3 group SUBJECT_SAMPLE_FACTORS - HFX3_CP4_FZTM220002978-1A_P1 group Genotype:Trisomy 21 hiPSCs (P1) | Treatment:positive mode-Trisomy 21 RAW_FILE_NAME=HFX3_CP4_FZTM220002978-1A_P1 group SUBJECT_SAMPLE_FACTORS - HFX3_CP5_FZTM220002979-1A_P2 group Genotype:Trisomy 21 hiPSCs (P2) | Treatment:positive mode-Trisomy 21 RAW_FILE_NAME=HFX3_CP5_FZTM220002979-1A_P2 group SUBJECT_SAMPLE_FACTORS - HFX3_CP6_FZTM220002980-1A_P3 group Genotype:Trisomy 21 hiPSCs (P3) | Treatment:positive mode-Trisomy 21 RAW_FILE_NAME=HFX3_CP6_FZTM220002980-1A_P3 group SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_blank Genotype:blank | Treatment:negative mode-blank RAW_FILE_NAME=HFX3_1074585_CN_blank SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_QC1 Genotype:quality control 1 (QC1) | Treatment:negative mode-quality control 1 (QC1) RAW_FILE_NAME=HFX3_1074585_CN_QC1 SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_QC2 Genotype:quality control 2 (QC2) | Treatment:negative mode-quality control 2 (QC2) RAW_FILE_NAME=HFX3_1074585_CN_QC2 SUBJECT_SAMPLE_FACTORS - HFX3_1074585_CN_QC3 Genotype:quality control 3 (QC3) | Treatment:negative mode-quality control 3 (QC3) RAW_FILE_NAME=HFX3_1074585_CN_QC3 SUBJECT_SAMPLE_FACTORS - HFX3_CN1_FZTM220002975-1A_N1 group Genotype:isogenic normal hiPSCs (N1) | Treatment:negative mode-normal RAW_FILE_NAME=HFX3_CN1_FZTM220002975-1A_N1 group SUBJECT_SAMPLE_FACTORS - HFX3_CN2_FZTM220002976-1A_N2 group Genotype:isogenic normal hiPSCs (N2) | Treatment:negative mode-normal RAW_FILE_NAME=HFX3_CN2_FZTM220002976-1A_N2 group SUBJECT_SAMPLE_FACTORS - HFX3_CN3_FZTM220002977-1A_N3 group Genotype:isogenic normal hiPSCs (N3) | Treatment:negative mode-normal RAW_FILE_NAME=HFX3_CN3_FZTM220002977-1A_N3 group SUBJECT_SAMPLE_FACTORS - HFX3_CN4_FZTM220002978-1A_P1 group Genotype:Trisomy 21 hiPSCs (P1) | Treatment:negative mode-Trisomy 21 RAW_FILE_NAME=HFX3_CN4_FZTM220002978-1A_P1 group SUBJECT_SAMPLE_FACTORS - HFX3_CN5_FZTM220002979-1A_P2 group Genotype:Trisomy 21 hiPSCs (P2) | Treatment:negative mode-Trisomy 21 RAW_FILE_NAME=HFX3_CN5_FZTM220002979-1A_P2 group SUBJECT_SAMPLE_FACTORS - HFX3_CN6_FZTM220002980-1A_P3 group Genotype:Trisomy 21 hiPSCs (P3) | Treatment:negative mode-Trisomy 21 RAW_FILE_NAME=HFX3_CN6_FZTM220002980-1A_P3 group #COLLECTION CO:COLLECTION_SUMMARY Metabolites patterns between isogenic hiPSCs and Trisomy 21 hiPSCs. CO:SAMPLE_TYPE iPSC cells CO:STORAGE_CONDITIONS Room temperature #TREATMENT TR:TREATMENT_SUMMARY All hiPSCs were cultured in mTesR1 medium in 6-well plate pre-coated with TR:TREATMENT_SUMMARY Matrigel in 37 degree. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The samples were placed in the EP tubes and resuspended with prechilled 80% SP:SAMPLEPREP_SUMMARY methanol by well vortex. Then the samples were melted on ice and whirled for 30 SP:SAMPLEPREP_SUMMARY s. After the sonification for 6 min, they were centrifuged at 5,000 rpm, 4°C SP:SAMPLEPREP_SUMMARY for 1 min. The supernatant was freeze-dried and dissolvedwith 10% methanol. SP:SAMPLEPREP_SUMMARY Finally, the solution was injected into the LC-MS/MS system analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UHPLC-MS/MS analyses were performed using a Vanquish UHPLC system (ThermoFisher, CH:CHROMATOGRAPHY_SUMMARY Germany) coupled with an Orbitrap Q ExactiveTMHF-X mass spectrometer (Thermo CH:CHROMATOGRAPHY_SUMMARY Fisher,Germany) in Novogene Co., Ltd. (Beijing, China). Samples were injected CH:CHROMATOGRAPHY_SUMMARY onto a Hypesil Gold column (100×2.1 mm, 1.9µm) using a 17-min linear gradient CH:CHROMATOGRAPHY_SUMMARY at a flow rate of 0.2mL/min. The eluents for the positive polarity mode were CH:CHROMATOGRAPHY_SUMMARY eluent A (0.1% FA in Water) and eluent B (Methanol).The eluents for the negative CH:CHROMATOGRAPHY_SUMMARY polarity mode were eluent A (5 mMammonium acetate, pH 9.0) and eluent B CH:CHROMATOGRAPHY_SUMMARY (Methanol).The solvent gradient was set as follows: 2% B, 1.5 min; 2-100% B, 3 CH:CHROMATOGRAPHY_SUMMARY min; 100% B, 10 min;100-2% B, 10.1 min;2% B, 12 min. Q ExactiveTM HF-X mass CH:CHROMATOGRAPHY_SUMMARY spectrometer was operated in positive/negative polarity mode with spray voltage CH:CHROMATOGRAPHY_SUMMARY of 3.5 kV, capillary temperature of 320°C, sheath gas flow rate of 35 psi and CH:CHROMATOGRAPHY_SUMMARY aux gas flow rate of 10 L/min, S-lens RF level of 60, Aux gas heater temperature CH:CHROMATOGRAPHY_SUMMARY of 350°C. CH:CHROMATOGRAPHY_TYPE UHPLC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Hypesil Gold column #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE APCI MS:ION_MODE POSITIVE MS:MS_COMMENTS The raw data files generated by UHPLC-MS/MS were processed using the Compound MS:MS_COMMENTS Discoverer 3.1 (CD3.1, ThermoFisher) to perform peak alignment, peak picking, MS:MS_COMMENTS and quantitation for each metabolite. The main parameters were set as follows: MS:MS_COMMENTS retention time tolerance, 0.2 minutes; actual mass tolerance, 5ppm; signal MS:MS_COMMENTS intensity tolerance, 30%; signal/noise ratio, 3; and minimum intensity, et al. MS:MS_COMMENTS After that, peak intensities were normalized to the total spectral intensity.The MS:MS_COMMENTS normalized data was used to predict the molecular formula based on additive MS:MS_COMMENTS ions, molecular ion peaks and fragment ions. And then peaks were matched with MS:MS_COMMENTS the mzCloud (https://www.mzcloud.org/),mzVault and MassList database to obtain MS:MS_COMMENTS the accurate. qualitative and relative quantitative results. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS pmoles/l MS_METABOLITE_DATA_START Samples HFX3_CP1_FZTM220002975-1A_N1 group HFX3_CP2_FZTM220002976-1A_N2 group HFX3_CP3_FZTM220002977-1A_N3 group HFX3_CP4_FZTM220002978-1A_P1 group HFX3_CP5_FZTM220002979-1A_P2 group HFX3_CP6_FZTM220002980-1A_P3 group HFX3_1074585_CP_QC1 HFX3_1074585_CP_QC2 HFX3_1074585_CP_QC3 Factors Genotype:isogenic normal hiPSCs (N1) | Treatment:positive mode-normal Genotype:isogenic normal hiPSCs (N2) | Treatment:positive mode-normal Genotype:isogenic normal hiPSCs (N3) | Treatment:positive mode-normal Genotype:Trisomy 21 hiPSCs (P1) | Treatment:positive mode-Trisomy 21 Genotype:Trisomy 21 hiPSCs (P2) | Treatment:positive mode-Trisomy 21 Genotype:Trisomy 21 hiPSCs (P3) | Treatment:positive mode-Trisomy 21 Genotype:quality control 1 (QC1) | Treatment:positive mode-quality control 1 (QC1) Genotype:quality control 2 (QC2) | Treatment:positive mode-quality control 2 (QC2) Genotype:quality control 3 (QC3) | Treatment:positive mode-quality control 3 (QC3) L-Phenylalanine 14604975312 14404703668 15373719357 15764928122 16662744666 15866382175 13765072160 14963666496 12742094566 L-(-)-Methionine 5622673009 7431206204 6830989727 7071032271 8588032231 4830212944 4824715478 5229727019 6344346211 D-(+)-Proline 5606025150 4316934185 4921704555 5434631474 5429084884 5243070064 4298804719 4726308838 4260863944 2-Hydroxycinnamic acid 5033626643 3006676682 3621328529 3920997834 4930338878 3463038471 4109012662 5311105051 3270301209 Choline 4259445097 4353720687 4591510661 5067366926 4209925596 3944659617 4129207328 4388928620 3874427530 L-Methionine sulfoxide 1847146901 1568510658 2052207552 2268953140 1874114543 2279256625 1688663995 2038376976 1748530310 D-(+)-Pipecolinic acid 2524509527 2894898295 2515827466 2707958541 2598344750 2377451759 2212643601 2474845882 2167855090 Nicotinamide 2546375619 1962858368 2354897489 2220647233 2463995504 2272233147 2029125055 2294279085 1999808205 L-Glutamine 1563433542 1601154053 1372469539 2040827581 1568665393 1392460427 1142194964 1178068707 1078455146 L-Pyroglutamic acid 1628574017 1296496316 1191934932 1400801900 1417467967 1042900820 747246722.6 1292627452 1120533231 5-Hydroxyindole-3-acetic acid 709364675.5 566003936.8 635040737.8 1040134267 1085757113 1054229319 745554569.9 816739498.8 708508960.3 L-Kynurenine 693256251.9 553859099.2 622576704.1 1021618153 1060430043 1030614182 731377208.9 799153871.5 693138837.2 N3,N4-Dimethyl-L-arginine 804833857.2 922630820.4 829565983.3 909366901.2 970398018.3 873795125.6 736395300.1 829126931.3 704917288 L-Threonine 562500385.3 569908269.1 490171576.1 608063294.6 540308872.8 483449889.8 446441752.2 478373542.5 411332774.1 Di(2-ethylhexyl) phthalate 181621431.2 247409572.8 278850406.6 522919899 367069645.6 309630437.8 353693183.7 384117928.3 232775493.4 DL-Glutamine 518270534.8 438727397.4 266732829.8 593114449.6 520930109.4 445920970.4 361163291.6 424014773.4 338399194.5 Asparagine 359953091.8 381826992.1 424081577.6 474435731.4 266754560.3 267512346.6 287064959.1 343990734.1 239886901.9 5'-S-Methyl-5'-thioadenosine 360561388.7 244644990.1 318119061.4 301936861.9 282955111.7 252154991.7 264257883 298047695 255581865.2 N6-Acetyl-L-lysine 196956116.1 335249837.5 228469787.7 187902194.6 288948818.6 240194808.4 158170391.1 235515467.8 169571781.6 Cytosine 129265263.2 135651050.6 191684026 154809156 113538325.7 109605975 172622789.7 158803616.4 168390769.9 D-Serine 224184075.5 246228037.5 194742515.1 327833442.3 209395665 191322581 193616799.8 193974164.6 173924899.2 2-Amino-1,3-octadecanediol 160326109.8 144710012.5 180405588.9 191438864.8 207624561.7 181726954.8 195185572.2 218443045.9 167319255.8 Adenosine 59253228.84 47352046.02 58207669.06 133119911.4 57870482.62 79626176.94 70542755.57 79584661.27 95114772.42 8-Hydroxyquinoline 75911647.67 61792892.2 66374632.31 124075709.4 120971485.3 133421940.3 81529211.8 89458663.47 79175706.72 Methionine sulfoxide 35892105.24 39685815.04 54206037.18 67016096.69 39242368.87 62746730.85 54593329.67 60502057.76 53046963.96 4-Acetamidobutanoic acid 73410866.26 67734746.92 84020416.76 89115982.54 96951375.97 96032305.3 69919187.5 80030011.33 59066255.76 Pipecolic acid 87165493.05 73323157.94 78577716.69 77389576.34 45115055.16 59513715.77 54852951.88 43987461.36 58827073.28 N6,N6,N6-Trimethyl-L-lysine 77898817.42 78986308.3 64683475.24 96705608.39 80049274.76 76263540.08 62929952.2 67000328.52 62855832.41 2-Amino-1,3,4-octadecanetriol 66772788.57 68849210.1 71528082.93 68582291.36 70530002.86 59128428.64 72151605.03 77419127.99 60238721.62 Spermine 9585839.231 7270976.367 11677293.65 7968452.947 13997724.8 22138826.94 13892246.97 14523521.42 11210544.03 Pyridoxine 48507755.11 40044874.66 48040189.54 49843210.06 59636299.1 52818097.39 43287259.37 57327006.98 52329557.21 4-Guanidinobutyric acid 29702710.51 17320491.8 25538257.49 31610490.07 32472109.98 31573583.22 25248125.51 28324535.13 23322486.31 N-Acetyl-DL-glutamic acid 18583501.53 10681059.47 15289572.43 20607767.1 20078156.18 21131453.7 15852868.12 19280492.79 17193378.89 Indirubin 6770233.846 7217993.485 6813146.125 9197944.888 8689059.841 7242156.42 6655690.517 9043658.932 7665817.676 Genistein 483225.6167 479533.3186 8329482.78 526007.7531 528360.2744 498644.0825 1284662.519 1073738.484 1284584.363 DL-Tryptophan 4641361472 4788082069 5370770975 4822134488 5623838442 5164779411 4566666668 4969885330 4343473737 Hypoxanthine 4536322185 3210643153 4801412259 5225825726 4988486240 4853359162 4296739101 5346162057 4923354794 DL-Arginine 4041718404 3958370543 3756246287 4344583661 4049033617 3912518249 3410920194 3718391931 3032029903 L-Tyrosine 3522660393 2481425203 2821934418 2468009873 4005064427 2714130349 3481612134 2467052859 2188625066 Guanine 1816865120 1728280949 2266683095 2776118669 2647407194 2330567267 1607189721 1057655353 1840126090 Glycyl-L-leucine 1648736721 1439870619 1555907623 1277520618 1502997181 1493599347 1261315896 1370195427 1237322951 L-Glutamic acid 1537575208 1302804062 1337491048 1878262248 1196871027 1286437574 1051963586 1328747987 1171721025 Inosine 597325244.2 422138803.6 695033071.1 443254509.2 547079389 769343878.9 552639931.5 860088936.1 654715059.7 Pantothenic acid 785674041.5 602341101.1 660543404.2 955936326.3 742086226.4 730968403.8 653849607.9 754322111.7 658595237.7 Uracil 486912372.3 439098482.9 560328066 607516882.3 650155052.7 601112733.6 480912494.1 547888952.9 533737629 ?-Aminobutyric acid (GABA) 342477253.4 178162125.8 215834054.1 292700363.8 326856924.5 276188446.8 270336602.1 296464734.4 236834655.8 L-Histidine 292343031.5 290713723.6 271630779.9 311704302.1 274239555.1 271426316.9 223409158.2 270359433.6 195529270.8 D-Alanyl-D-alanine 256377708.2 278678838.6 280872942.6 226201738.8 245829807.7 236572690.6 229909703 253707595.9 224587485.7 L-Glutathione oxidized 145907888.7 29781553.8 79600021.43 57480138.95 67716342.54 62469511.27 94771071.49 103964208.5 75978025.34 a-Aspartylphenylalanine 255243369.4 175861220.5 250149805.3 192271153.3 228761988.5 199463527.4 194750786.5 196251614.2 184859904.1 Creatine 114204626.1 81515999.99 101238730.8 192807847.8 182797457 172543189 122881444.4 133419373.6 122421089.5 3'-Adenosine monophosphate (3'-AMP) 138391470.2 137678518.4 117608370.6 174119479.7 155662149.2 139133867.9 123569736.9 151963516.7 133339316.4 Adenine 97389456.97 70581167.32 92250092.01 84264538.17 84445697.05 81944048.37 82800934.44 89349112.48 82633939.82 Thymine 78189238.82 59981027.62 84650199.6 75619653.23 76963275.34 69092931.3 65334522.67 70062100.4 66602970.56 Carnosine 56973438.1 66781826.32 61290181.07 66625034.16 51510120.38 54372056.6 52478070.66 49923764.63 43078938.75 S-Adenosylhomocysteine 28500601.58 29048962.97 30683244.39 44636144.14 33198172.34 32199082.28 26288077.78 32652306.79 24962972.59 Daidzein 756731.8136 765532.8215 8626693.343 756687.2729 719336.1431 1173169.098 1834363.47 1743972.355 1872604.169 PC (16:0/16:1) 22235991321 15054305758 14290079199 7993494149 11532230438 15186288522 18545166718 13057008213 23184692943 L-Adrenaline 14492833015 14251143093 15250133686 15555458224 16500877860 15670983440 13590604255 14788387272 12587174905 PC (17:1/17:1) 9414614464 9638877898 10907476171 4859012743 4921798270 9024768886 9813287753 5989275532 10330293300 PC (18:3e/15:0) 5426189737 4934742223 5327617959 3314746947 3858053002 5163520162 7246956156 4251360216 6766555749 PC (15:0/15:1) 4451006357 2946899497 3542153821 3517865897 7147744634 4531733500 6121664948 5436700969 5264989189 Monoolein 5125039846 4600163363 5611844635 6114013441 6091804523 5140747826 5239825549 4698820887 3504662927 TKK 5555759108 5509849741 4548418996 6365166887 3937222595 4103244875 1555704269 1744179323 1434576361 Indole-3-acrylic acid 4689804598 4825492204 5425470064 4872556563 5672022154 5207606600 4608345764 5007772583 4384515469 PC (14:1e/4:0) 3565584661 3417834385 4625261062 5349348795 5001184074 4905584195 4297562342 4567158880 3651225560 1-Palmitoylglycerol 3890033353 3395900878 4337224928 5122253942 4773942613 4039029316 4065572080 4118046401 2705772760 DL-Norvaline 3501834332 3712224174 3848269549 4006203494 4173080107 4476873331 3016506938 2723606678 2899495109 2-({2-oxo-2-[(2-oxo-3-azepanyl)amino]ethyl}sulfanyl)acetic acid 3809125745 3422871691 3247318753 4642492798 3712825528 3862327186 3155772846 3655606691 3036657729 2-oxopiperidine-3-carbohydrazide 3679390893 3596658635 3396150979 3949841555 3673792171 3569205926 3084075520 3388473749 2747294444 PC (14:0e/2:0) 1972349588 2168479682 3064331777 3895875059 3675662111 3354115480 2988619695 3192011690 2637868453 PC (18:2/18:2) 2425659743 1762776209 2488021755 1186944613 1019601178 1855800923 2529844061 1460274817 2699290800 PC (17:1/17:2) 1699079982 1720531386 754451782.6 910261854.9 1406034389 1310961222 2713774314 1549149423 1827465590 Oleamide 677386735.3 632050268.5 2483033916 1013715577 972615763 703921980.7 1220762677 1203569162 874104986.7 PC (14:0e/16:0) 1446267965 1215577097 1252294724 920798129.2 1070314806 1338248432 2205454602 1437931325 1228104298 1-(2-methoxy-4-nitrophenyl)pyrrolidine 1904371830 1991498699 2066548691 1753339021 2040404564 1996829161 1662130924 1870494593 1640484811 D-(+)-Maltose 1466976973 1474864255 1370640529 1639152364 1566369674 1482314410 1278717237 1346120934 1128124902 D-Sphingosine 1066629226 1025084817 1264468187 1398813308 1384283218 1136821555 1285883869 1305490584 1022604654 SM (d20:1/12:0) 1011910087 847182982.4 827623021.9 811100268.3 766008450.6 1044912548 874303709.1 1319907088 1252183658 3-methyl-5-oxo-5-(4-toluidino)pentanoic acid 786586927.3 746994647.7 495636832 1613269970 912455392.4 1078436793 733892329.3 781084906.6 765923540.5 PC (18:3e/2:0) 783273289.8 742248754 1055933303 1515761465 1343544117 1340619341 1200584780 1260660842 973293848.5 PC (14:1e/2:0) 596411397.1 620049291.5 880714988 1258236256 1183429544 1073105722 1272636911 1047316412 901395246.5 SM (d22:1/12:1) 1118661882 991988816.6 863134431.9 757569173.2 984785957.1 1308518904 876975905.1 1100298777 911857919.1 2,3-dihydroxypropyl 12-methyltridecanoate 642528633.7 512485747.3 753562027.7 723175914.5 591945408.9 548603621.9 745869444.7 715766238.8 601087577.8 Ala-Val 557511598.5 589468060.5 741169167.4 431986783.1 524312979.7 559290207.2 484729659.4 653107220 623933783.9 4-(4-chlorophenoxy)-3,5-dimethyl-1H-pyrazole 25404509.39 26445729.31 23090144.61 27500629.83 28072919.19 25267824.41 739030469.4 651743458 367834188 Pyridoxamine 645036696.3 703459266.4 708527950.2 694594292.2 784438108.7 753107414.5 594536869.2 670822157.7 588309041.4 Thiazolidine-4-carboxylic acid 601126002.8 599519849.2 670982996.4 828093876.3 754285492.3 636835079.8 548929892.8 594671914.7 506410868.9 PC (14:0e/16:1) 384096960.1 412309852.9 477703117.6 262568056.9 243103458.6 354909177.8 274647439.9 401795381.9 572268342.7 1,4-dihydroxyheptadec-16-en-2-yl acetate 496043000.5 414662085.3 550354963.6 593920690 572877450.4 566558988.6 545433835.4 518040257.1 380488317.1 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 553341921.1 397259691.7 518878189 445167255.2 557922991.5 354514604.1 505190277.7 375746071.8 468700355.3 INK 528834815.2 488018191.1 525120998 357242024.3 398401814.4 398041264.9 398560901.5 458179603.7 384432768.8 Alanyltyrosine 456543813.1 457757697.6 509894757.3 433104138.8 425100526.1 427879355.8 403109275.1 430091596.7 382328881.3 Docosanamide 174109449.4 84939462.85 35140311 96821798.11 103461406.1 213050985.4 236106183.4 317523618.9 475110497.5 UR-144 N-Heptyl analog 426933622.8 428471035.2 388171099.2 503750456.6 440461420 397276944.6 411966049 454210883.6 401560136.3 All-Trans-13,14-Dihydroretinol 234654834 214624501.2 410849613 410385534.4 328200501.5 286906552.8 349789230.9 402810219 263921255.3 PC (16:1/16:2) 405610569.8 337824757.6 453145422.6 240480107.8 287842923.2 455414446.4 366867681.5 427949638.3 334859772.5 PC (16:2e/2:0) 223816170.7 149680754.1 188771165.9 259191472.9 226927647.8 255890019.8 379649752.5 250823323.6 286742639.3 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 436723805.9 317128966.6 354266750.9 267585527.9 364125120.9 342856240.1 332914937.5 369447315.6 326104524 2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole 411540773.5 433834811.2 426741018.5 399678146.6 415364189.3 402813706 361120124.2 393529310.3 355178202.5 Oxytetracycline 2946391.749 4174525.839 2633517.604 4526877.483 9184982.396 5673276.047 422217529.4 429658316.3 380402475.3 Penicillin G 348303153.2 337059750.3 342669487.5 407783675.9 442562275 413447868 332689681.6 363476183.6 313666123.9 Hexadecanamide 123292929 117569897.5 397073776.9 210165127.9 169627583 130817688.9 221134041 246464563 160206591 2,4-dihydroxyheptadec-16-en-1-yl acetate 309416351.3 190967505.7 279299585.9 286516383.3 243077571.6 231559679.6 345447196.5 309062505.3 227087833.4 Mezlocillin 2106069.968 3068039.21 2130886.802 4365298.44 10005783.03 4854403.413 379652784.1 380716282.9 315690942.1 1-(6-hydroxy-4,7-dimethoxybenzo[b]furan-5-yl)ethan-1-one 61724792.56 45869913.35 39349154.88 44204353.89 35902314.68 47227698 338101288.2 320121184.2 261360435.5 (2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside 269980427.3 305726915.7 335854669.7 249405106.4 232394233.8 218004941.9 228456905.6 263585497.2 221958327.2 FLK 278972587.6 324841559.3 295353357.3 283234998.2 308029781.8 277804473.3 269233086.4 282816688.9 260936910 C-8 Ceramide-1-phosphate 166416455 191842641 279055128.5 362775118.1 338874050.6 262844345.5 254508035.2 242198564.2 181348400.6 Methyl palmitate 82514586.88 75491710.28 117077591.4 95208871.62 83912237.75 110533244.6 131582341.4 149712802.6 116148987.4 N-Acetyl-aspartic acid 232527796.5 197963079.9 220528132 332149815.9 249413471.3 237666575.5 235875017.8 285493533.9 206461872.3 Stearamide 110033384.7 111206021.2 281565640.3 163719447.3 129828363.2 121017568.3 188592534.1 211944823 116692423.6 Cuminaldehyde 101634528 103667797 96013135.84 127538143.8 115136778.9 76630906.46 126295762.5 142243339.2 120940539.7 N,N-Dimethylsphingosine 144027122.9 139220096.7 173500408.2 243101080.4 217708322.9 190928991.4 199628983.7 208844151.4 168525443.1 Gly-Val 250387205.4 247110450.3 157536761.4 150840292.9 182089305.1 207033729.8 128821142.3 195155952.8 156917192 6-Methylquinoline 208622281.5 207349869.1 240888348.8 238225469.9 247967786.4 232941510.1 203857933.5 224754308.7 183949203 N-Acetylmethionine 230541427.3 220375876.4 216089798 264965250.7 253549895.6 253172677.5 200427892.5 223340886.8 208008348.6 Kanosamine 235420203.6 194502853.4 216932014.3 197493223.1 252284878.7 218479125.1 217129794.6 216019922.5 177314720.7 4-Methylumbelliferone hydrate 232913206.5 229192399.6 211044862.8 268149366.6 221616928.5 208464561.3 223711691.9 231141537.8 203518127.2 SM (d18:1/16:1) 153189513.2 193417306.2 88432877.3 119170188.2 189829563.6 165348583.7 226070216.8 193255523.4 184515336.4 PC (18:1e/14:0) 59812645.75 49262476.55 53518504.63 65815675.39 41532612.65 56602159.16 38323041.38 43371981.25 36439564.97 PC (16:1/17:2) 214295965.1 203255941.3 157901764.7 217687544.9 85055672.87 95510440.77 75974338.51 91560099.25 95187645.58 2-Phenylacetamide 141777102.5 103763680.9 129806593 190696035.9 206382381.4 220907638.7 134596313.6 165425734.3 144485413.8 H-gamma-glutamyl-glutamine 210387985 179836587.7 190243255.3 204815851.9 183757809.4 197407277.4 174345171.2 197461718.5 173780983.5 Sulcatol 9040907.503 8808532.292 9033561.888 13080679.55 13166159.48 8369541.936 207657089.4 173527698.8 166309867.7 Bis(3,5,5-trimethylhexyl) phthalate 129961203.6 178216569.6 118524632.3 142103821 138450207.6 131350753.3 120943425.1 158289311.2 92087544.55 Biotin 195233849.4 128883794.7 141044107 111220294.4 116276240.2 99738524.76 115430745.8 110315967.7 97658989.12 Glu-Thr 193645736.4 186618130.1 182931308.1 160087142.2 157365696.7 153407370.8 146825384.5 163244548.7 150502493.8 L-Cystathionine 169422710.8 146462239.7 154486361.4 88495700.11 176397414.7 177044154.9 133566415.9 120275327.7 181789458.9 PC (15:1/15:1) 107999036 101736258.9 79218948.18 120026094.2 125914565 107405115.6 176838497.1 117238850.1 94631732.72 4-(trifluoromethyl)nicotinic acid 142525765.4 126305805.3 152315948.5 121057355.6 182551600.6 169978607.7 149303996.8 160477134.7 145998151.2 octadec-9-ynoic acid 93386321 74937471.15 103329007.1 125762968.6 81165176.86 101599547.3 99956678.97 99450237.16 52394548.78 Oleoyl ethylamide 91555944.78 88354461.44 109341398.5 154493523.2 135958492.8 122053988.6 126966530 131672115.7 106638003.1 Glucose-6-phosphate 153965115.3 140363821 114949469.2 179994376.1 138836708.4 143576024.5 140189865.1 134198473.5 127367270.6 PC (18:2e/2:0) 114044232.4 106993497.1 135527824 170501881 172230355.9 142396846.6 142244368.3 153063062.7 107711152.9 4-Ethylbenzaldehyde 66446672.32 64598311.13 59835818.01 79322020.93 76512066.94 48570121.67 86299858.83 81430332.51 74524005.49 PC (17:0/18:2) 110142132.9 121461280.7 108031969.2 188782998.8 140246505.9 126628711.4 109272732.8 146431648.8 90415300.5 trans-4-Phenyl-4-piperidinocyclohexanol 105408767.7 126904861.9 150697660.7 115624863.5 128590488.7 121426465.3 122889582.1 135306453.3 117143641.6 7-Hydroxy-3,4-dihydrocarbostyril 23708909.74 125668922.1 142978966.2 156965041 155809890.3 151214035.3 23542850.01 27074333.71 19351724.19 HexCer-NS (d18:1/16:0) 60848189.41 53422233.59 28360448.66 46075948.9 92066467.58 57769367.99 135832654 82971329.71 85986996.76 PC (14:0e/20:3) 114983681.2 103799792.6 66699393.79 162107487 135322347.6 110788062.2 84704079.02 115253279.4 66699089.92 ?-L-Glutamyl-L-glutamic acid 133982047.8 111249824.5 111073539.9 113693723.5 104163413.5 105749240.3 104349699.6 107291147.2 90479088.92 PC (14:0e/18:2) 86554896.35 72781187.04 88025724.4 56519280.17 58009014.42 113888138.7 129370838.7 83777991.36 73682949.09 Guanosine monophosphate 103824939.9 90964068.68 105182408.1 120080747.2 112893450.3 131042994.3 98823410.99 85931683.03 66824970.52 2-[(1,3-thiazol-2-ylamino)methylidene]malononitrile 106382961.5 116759990.6 124296062.2 122305062.1 112558102.8 116253393.7 107993489.2 120094425.4 96091008.65 Octadecanamine 43842697 55762808.65 55991253.92 69473011.77 73757001.32 82786452.32 114144098 129246287.3 106352697.9 PC (18:4e/2:0) 57501850.04 43366694.79 57113365.54 81347227.53 80276287.96 75144869.95 111517595.6 75054414.54 80417148.59 Chenodeoxycholic acid-3-beta-D-glucuronide 119746788 110233235.2 115962258.4 93131201.23 75551227.72 73990511.19 83280275.3 105515127.4 87946044.69 o-Cresol 105984082.9 100078103 112552799.1 110109402.3 115499809.4 112201891.4 97165898.96 104548304.4 95932596.8 PC (14:0e/14:0) 61473177.13 67863450.43 42124645.91 60444111.4 78129313.35 66601200.96 112119674.2 82789050.3 70650739.47 SM (d17:0/16:1) 67396884.17 65719195.51 45710725.82 51113917.01 58003315.12 65504702.44 97424960.44 80033985.29 80550802.25 Valylproline 62948752.12 66110757.67 89561396.68 68160386.47 119540483.2 49628896.76 60426666.86 42387792.2 58632251.44 2-Arachidonoyl glycerol 75766478.29 73709060.66 82914563.64 86019788.97 80490275.64 112463921.1 84824107.89 74311769.36 58097029.83 Prolylglycine 105536837.7 95574328.34 106273749.9 106588609.3 101685522.2 105218059 82351286.3 93137619.23 84584718.82 3-phenyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole 9639698.856 10307640.55 7867873.401 9213717.957 8881701.133 7861728.163 65612156.37 113777625.9 67460895.94 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 78667625.68 61141914.77 74178937.49 90816416.46 76522693.57 69746446.98 92036175.06 109721548.6 99603403.85 5-Fluoro-2-[(3S)-1-(2-methylbenzyl)-3-pyrrolidinyl]-1H-benzimidazole 76463910.32 104974757 69667198.12 95834866.86 105857441.7 101065496.1 41593793.83 81290284.32 67343910.33 7-methyl-3-nitroimidazo[1,2-a]pyridine 86696442.75 103217589.5 25548946.95 108147107.1 107275059.1 98986256.3 90449226.86 100564059 76299616.68 3-{[(3S)-3-(1,3-Benzothiazol-2-yl)-1-pyrrolidinyl]methyl}benzonitrile 96958781.23 73671994.54 98137316.15 87229152.7 89082381.01 83894123.42 79295328.99 85533038.56 75568416.92 4-(cyclohexylmethyl)-6-(2-thienyl)-2,3-dihydropyridazin-3-one hydrate 76025781.92 99750384.92 87756731.8 86939463.47 87386029.35 89864408.15 75082235.29 83748533.67 72131702.3 2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 87284746.74 71721886.72 72408293.22 71205638.81 101978261.8 100794498.6 69103568.62 70770606.86 60784697.12 4'-Methoxyflavone 69055001.87 61759459.03 77936577.12 78144919.07 76426192.53 99527556.32 53988794.93 69862618.92 73511224.1 4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione 75145462.99 80120969.6 93466842.04 87329150.78 47917284.79 82184858.8 92979574.27 99420691.92 63510698.48 Muscone 50870739.07 46107179.84 67107571.53 74207058.14 65465333.65 61997849.37 92666397.38 92330424.71 60981473.08 Uridine 5'-monophosphate 58802684.26 52458740.71 62385829.25 81209454.02 77875165.8 74691688.1 71402602.36 78355424.59 58994387.16 1,2-dihydroxyheptadec-16-yn-4-yl acetate 61703788.12 57708326.5 83207286.67 95137166.04 84966983.27 81888873.16 82950476.54 98028430.64 59793323.43 Lysopc 20:4 2573436.681 2634406.847 3313075.659 4898503.893 5166532.647 3961488.125 3709996.694 4385660.22 4836943.041 PC (16:1e/4:0) 71952949.34 66925705.06 87438441.26 93548710.47 94280630.17 78149196.57 80919337.2 85307725.85 53603668.24 Desmethylclozapine 80935779.48 89225647.85 73060217.32 74205971.3 73605946.62 74569996.47 68700057.87 78188029.59 61695852.46 3-hydroxy-2-[5-nitro-2-(1-pyrrolidinyl)benzyl]propanenitrile 68337205.73 70295887.49 59652179.55 50995067.18 81527065.47 80584312.21 74239280.06 77027072.03 71612724.4 Palmitoleic acid 67579776.61 60615234.7 83134981.62 74564061.02 72646821.84 64376353.76 66322323.15 62335125.93 53431200.51 N-Propionylglycine 57355082.75 63017506.48 82123241.54 65183008.65 81755402.03 83865689.06 67560479.64 72548400 65262461.08 Anandamide (AEA) 82427936.98 56343989.3 73966783.52 89425869.78 69261718.49 75678448.87 80793610.06 86862159.57 59961172.5 Isoquinoline 67156542.52 63693591.54 80962238.09 75567670.51 81670890.2 75501944.07 62730079.73 71051370.53 65457347.86 N6-Me-dA 81329634.67 29264774.26 53970689.51 84554064.51 73592198.77 70438933.9 45697784.23 49234036.04 47605232.46 3-[4-(3,5-dichloro-4-pyridinyl)piperazino]-1,1,1-trifluoro-2-propanol 78983386.08 59597211.08 75249906.1 73944016.71 83076268.78 70950447.29 64411280.59 76827844.4 64745286.53 PC (14:0e/4:0) 38267840.46 48274145.73 68523022.86 71723021.07 70362544.72 63545058.49 71535323.61 67925303.37 53636264.02 Lysopc 18:2 25526013.42 26070185.23 34515217.19 60485878.38 54921557.21 33240530.17 51215848.99 46798053.59 44700217 IPK 59991380.75 65894704.31 76180748.69 80327436.1 76088467.75 73010585.27 67480645.62 70944312.17 59597034.55 D-(-)-Aspartic acid 48797769.72 37574422.91 43970523.05 48751674.18 49093368.25 36483570.05 76274392.05 52800494.5 39077049.84 4-phenoxyphenyl 4-hydroxypiperidine-1-carboxylate 65476155.37 73065281.88 75855552.04 52302821.32 72956971.19 61276779.53 57172776.13 69987038.39 54477051.65 2-Benzyl-5-[(3S)-1-isopropyl-3-pyrrolidinyl]-1,3,4-oxadiazole 76028185.68 70318097.88 74036788.83 75763569.02 73660467.15 67067774.33 61448323.1 65700153.48 65961189.54 MAG (18:3) 36468870.35 34689956.04 43284527.18 45782678.32 51503732.99 31805369.11 41623720.7 52862003.27 43371808.19 N2-tetrahydrofuran-2-ylmethyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine 65162533.42 72847438.54 74838981.49 52268566.06 71919058.79 60431311.31 56911614.99 69853879.73 53754399.8 2-Phosphoglyceric acid 28284892.16 24262503.13 29325981.73 14536131.48 25731772.5 31433576.81 28598414.35 27495861.85 21319365.77 Enrofloxacin 62301667.76 69245538.86 72915509.98 77697527.89 80504507.42 77511514.65 73746694.64 73346552.77 65691307.05 UR-144 N-(2-hydroxypentyl) metabolite 62239130.28 59416499.15 73065129.04 58469329.91 59133566.21 53591582.17 54560791.91 54832732.95 48453030.77 4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one 70317250.42 62520001.16 17839532.41 54228967.39 67155926.82 61784006.61 59353139.89 59116244.21 51894940.61 Nitrosoheptamethyleneimine 63551835.13 68372502.33 67983986.22 52255034.97 61947092.37 58997640.77 53299820.97 54807614.21 51910810.36 9-Oxo-ODE 66560607.3 45609895.84 67604515.56 51915030.57 49657399.32 43462445.09 44670301.52 46111080.59 38968722.38 N-Tetradecanamide 20674480.04 19112594.5 25965324.52 41868534.66 29620974.07 26338137.47 43128151.26 45711915.08 32720110.8 Indole 63884596.15 62010389.84 65093207.91 64264761.29 65740201.51 68015998.45 55645216.74 69424001.54 54750010.17 LPK 60894246.23 62603530 64714042.29 63329007.91 64659384.57 64990421.77 57948605.43 59184430.61 51680908.7 Oleoyl ethanolamide 45547113.42 45561241.89 59532672.77 68272737.33 70210116.49 61995213.09 56049576.7 65297182.93 47475839.42 2,4-Dimethylbenzaldehyde 39287051.06 41259626 43525914.7 53884523.57 44706257.48 32556823.28 26418658.79 31352684.73 23790506.8 6,7,8-trimethoxy-2-(2-phenoxy-3-pyridyl)-4H-3,1-benzoxazin-4-one 4307341.138 3898617.032 3149219.685 1784171.307 1773007.184 2671471.668 63579631.33 55409970.34 46652457.28 Epigallocatechin 37486393.89 7954494.515 18209889.02 19096136.39 14455656.7 13981488.38 23883494.15 26321525.46 25546742.62 Azetidine-2-carboxylic acid 60108068.74 50915682.14 54128846.87 68775299.97 56319388.41 49895443.78 47153356.02 50060521.29 43152178.27 Cholecalciferol 31787454.98 14475818.6 15858264.36 21489831.78 23019531.99 27320542.28 29254960.47 24419691.96 35869786.09 3-hydroxy-2-(3-nitro-4-piperidinobenzyl)propanenitrile 59614875.94 55237803.05 38248908.31 56614463.88 48099959.38 29137748.06 32308168 32712341.14 43933731.45 N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide 49145670.34 43370290.55 57259257.58 39280765.48 43407989.65 42151059.89 37691327.02 41435986.68 36593825.42 2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 49344027.92 45369137.59 53651343.62 30770361.37 45193012.47 46535363.6 37984681.01 47353659.16 39068188.73 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 35443449.94 18883530.84 33967585.94 30698912.55 58289603.11 54085253.3 26508297.85 36120464.19 32973407.24 Targinine 49440231.96 53504245.91 45988331.18 59185013.56 48250831.5 47034994.73 40237361.85 43056486.62 39385914.53 N-acetyl-D-glucosamine 51110605.34 19134516.38 35526445.04 42888769.43 30067877.19 35837594.38 25034538.82 31266198.13 27569381.72 3-hydroxyquinuclidine-3-carbonitrile hydrochloride 33125009.98 42721913.18 36078370.89 45394318.75 45894238.39 52059647.82 34290877.93 34553145.14 30454355.75 N4-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carbothioamide 31640745.13 35921149.73 48222166.79 46530219.85 43321635.04 43345882.78 21065292.79 38085321.75 44260821.04 Oxohongdenafil 2954445.524 2508241.597 2538772.877 3224311.596 3258188.278 2582364.982 5086308.671 6235642.661 3360219.731 PE (16:1/16:1) 33734870.1 26457547.51 11629163.53 13029574.75 15427265.21 13373702.24 46726100.73 23898475.3 36627901.53 Styrene 28259967.87 16368075.56 12680308.85 19908268.55 16022194.24 16330124.08 31897108.43 20563792.21 31712269.49 N-(6-methoxypyridin-3-yl)thiophene-2-carboxamide 42236853.67 39058818.9 35707598.36 55878977.2 49249372.97 44567930.56 39059812.08 44422544.89 42659302.62 QLK 33241982.29 25970630.58 44776101.78 26534344.78 37280321.81 43541144.97 31551355.54 30889820.27 19382196.27 7-Ketocholesterol 31775924.17 32827017.04 44597205.64 26510850.5 24536527.4 24862117.75 27537553.2 30360391.6 23118235.78 Thymidine 5'-diphosphate 41588476.05 35547099.17 39663784.35 40834570.81 46434259.48 46971096.96 36914910.05 43136896.11 38289448.32 NG,NG-Dimethyl-L-arginine 39702631.32 38970688.95 44119704.83 34379807.68 33247864.41 32842895.98 35482174.64 33377041.98 29531342.47 Anthranilic acid 22169780.93 17909388.29 5743860.982 12233512.92 21047108.52 46098967.7 16840800.18 19690979.18 18625508.18 Phloroglucinol 2284559.734 2669010.522 43178256.53 3334387.181 2454670.208 2316080.402 2868573.758 2010101.578 1821653.491 (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one 40540998.15 36794793.84 41936440.33 41046715.57 39297466.99 44673424.54 31379125.17 39162353.13 32147063.61 Creatinine 32918031.06 30475976.94 40968754.35 34805010.3 35397677 37446412.77 30169263.82 34436314.33 29421725.98 FRH 23311362.65 20566965.27 35867808.63 42090772.46 34096512.67 34651142.08 37543505.43 36435575.15 25518478.93 Cytidine 5'-monophosphate (hydrate) 33439266.56 30592750.2 26773230.11 42180575.98 40733770.08 41444606.15 31423286.89 36502144.58 31208793.02 Limonin 17332903.03 17777815.58 26917635.98 46722563.85 37971393.66 35219927.25 27599084.13 29215098.24 24254422.42 N'1-(6-methylpyridazin-3-yl)-4-chlorobenzene-1-carbohydrazide 39017841.97 24882533.92 25520833.31 28505680.89 23811248.39 21225159.86 25827467.39 24874615.47 21993890.06 N-(4-methoxy-1-methyl-1H-indazol-3-yl)-5-methyl-3-isoxazolecarboxamide 31487686.14 27124888.36 38160535.42 29566595.02 37301854.16 26769744.02 20655652.97 28506907.38 22425851.49 N1-(5-methylisoxazol-3-yl)-2-morpholinoacetamide 30944528.63 35011214.36 38100062.05 30665622.34 35654997.77 35060386.71 28284151.22 32089944.97 28410897.89 L-Alanyl-L-proline 31325373.5 35639803.66 37817088.35 26141795.2 37480867.53 10467132.89 30452227.18 25568444.31 29700516.36 dUMP 37647947.39 24541270.42 24427977.26 23302563.21 30507906.57 28190991.34 27452722.23 29237775.94 23630320.84 ELK 30183329.76 33738003.31 37095084.23 29354485.32 30362877.27 28665129.12 24310143.07 30417806.68 27311268.41 3-(4-cyanophenyl)prop-2-ynyl thiophene-2-carboxylate 31108355.78 28038010.58 30904272.07 32701222.78 38791042.39 39230356.84 29191931.85 31834361.3 27777655.9 Dihydrothymine 33553969 22728971.14 27437079.28 38194089.22 37425230.68 32989674.92 30145080.22 35676217.55 30870128.87 5a-Dihydrotestosterone glucuronide 25038897.53 35237238.37 17476478.48 13121003.56 31223635 26793639.61 24252947.48 21852767.38 21427734.21 5,6-Dihydroxyindole-2-Carboxylic Acid 23107978.27 30225719.85 33860307.14 24286418.3 28877979.79 32091937.57 20304709.59 35704960.18 30326863.17 S-Adenosylmethionine 32900679.36 25324241.44 24419456.79 24404407.07 20448543.13 17989629.85 19678979.19 21302531.12 18112802.02 6-Pentyl-2H-pyran-2-one 4567749.842 5474362.933 5342713.726 7484124.851 6771660.637 6164850.99 32614535.57 32390495.88 30033092.07 Cortisone 32105566.07 23378185.85 28969418.35 33042971.67 35535403.6 21832832.67 27512101.39 32235722.71 24642905.22 PC (20:4e/2:0) 20060722.29 19646212.49 23305611.16 30190814.98 28619823.48 32403347.85 28366265.59 25525920.47 14850817.92 5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 30812228.46 27070445.38 25420675.45 37877015.82 25474126.38 24624730.81 22168317.12 26397202.13 20756444.47 N'-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N,N-dimethyliminoformamide 27995138.95 32003060.82 30047157.64 15926177.4 25359573.2 30844603.14 18737578.76 26563667.82 24197981.48 4-[4-(1-phenyl-1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]pyridine 17665348.88 16190390.37 30310518.65 29250038.81 33602656.23 27771981.5 28913528.81 26389061.8 22445614.97 Proline-hydroxyproline 25596936.18 24308852.68 28193011.94 26731577.77 30612977.31 32259533.28 24528035.24 28956518.22 25877195.74 1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methyl-2-oxobutyl acetate 6734695.128 6096253.008 3825026.799 4897376.14 4336993.243 6281977.788 30186984.32 26576859.92 20567067.97 DL-5-Methoxytryptophan 26434659.91 24960029.78 26384326.67 30364180.68 32891023.72 27634644.39 26028128.92 25934702.64 25015878.52 alpha-Farnesene 18612416.09 17065572.47 17332637.82 21243242.68 21740459.36 21265949.75 22281641.67 22429039.46 17267500.87 PC (16:1/18:5) 29170036.23 11077334.29 13328619.41 18631775.83 25291622.92 26645372.89 30034352.68 30964371.22 17047176.68 1-Methylguanine 22329336.08 20999449.24 29883131.19 29190335.29 32108837.47 22127210.12 26027386.2 27917062.57 23985997.29 1-Phenyl-3-methyl-5-pyrazolone 29341069.77 27047046.59 29868377.05 26558709.04 29760247.94 26801754.21 25773331.03 28916348.94 26617141.92 S-Adenosyl-L-methionine 29893275.02 23591534.87 22415768.3 20883570.77 18597276.89 16237240.56 17375990.95 19266440.49 16766885.01 DL-2-(acetylamino)-3-phenylpropanoic acid 29889209.52 24485972.28 28162207.01 29894789.47 26968754.17 20853154.69 14264629.32 24582327.14 19591231.06 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol 11898464.77 11676286.23 15417723.74 18272460.44 16453670.59 15127991.06 18976545.07 18525366.7 17041590.33 2-[(butylamino)(imino)methyl]-1-oxohydrazinium-1-olate 27290063.39 23912390.56 29248562.07 20721256.85 28741801.73 24569671.97 19855694.41 22720683.89 22275189.03 Haloperidol metabolite II 23970405.82 8007817.096 27725214.78 23132683.27 26710645.5 23578119.26 21380757.59 20248024.6 18955289.94 PC (17:2/17:2) 20561114.51 14495768.93 10048999.39 7678944.182 14106093.95 13387740.93 15190359.87 20498855.38 23759203.36 PC (20:3e/2:0) 9447111.811 12457348.29 4786677.141 2162306.89 7914779.349 9316074.902 12006493.44 12745348.86 22270214.46 3-(1-naphthylmethylidene)indolin-2-one 17672216.57 19424244.33 26780014.7 27207104.53 25549741.74 22164026.91 18563748.94 22173161.16 19360263.81 PC (18:2e/4:0) 17294067.94 18006483.02 23699134.07 21995587.12 28109186.12 23197016.71 25236542.85 28402646.64 17895906.23 LLK 26553037.63 21525501.14 23123943.8 18490604.77 23434135.19 23865518.3 19450553.68 22605033.31 21000225.05 PC (18:3e/14:0) 16896126.83 16116210.63 18762824.12 15028031.63 21683855.8 21489369.79 21138139.37 22901743.56 20380954.1 APK 9815300.743 373455.1438 25444023.9 10832663.75 12703751.14 15421761.7 9289895.792 10360039.87 8806077.251 LMK 20671819.77 17699302.63 22484920.27 25904208.25 6469583.133 26890695.99 20576759.48 25809139.04 20169793.62 7H-benzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-one 24952956.24 22072973.03 25212035.85 19231254.8 23874181.51 23922625.87 21120689.67 25139912.48 21004691.43 EKK 20162674.82 25732068.2 22335809.76 23893446.66 26188405.23 19796476.89 16650837.7 17577560.47 15117602.84 Ingenol-3-angelate 16345100.76 25137717.02 18942904.04 23329354.33 22559497.15 20594839.26 19915278.69 15282555.1 17076568.82 (+)-alpha-Lipoic acid 23749162.72 20135581.99 19604599.39 26063664.58 26076265.01 23172230.58 23112632.24 22096514.7 15580512 3-(3-Methoxyphenyl)propionic acid 14727547.37 18041339.8 18649053.28 19940039.28 24900155.1 20757733.43 17108688.97 17646610.96 14632205.88 Ribulose-5-phosphate 15843799.46 11918680.39 17430382.91 18868940.59 15462303.43 13649686.19 17269749.38 18664471.75 17058399.77 MLK 21267916.79 17689655.29 22673535.95 22404327.7 2641227.194 23055564.93 16520629.47 21576819.61 16137959.49 N,N-Dimethyldecylamine N-oxide 8224195.235 8557272.599 10270054.23 11402832.62 12113964.73 9915089.968 12544856.02 14172744.99 11354404.97 Acetylcysteine 17621690.7 17560309.15 15562673.53 19436043.92 24434011.58 14759984.27 13859296.44 17325158.14 15621557.77 Acetylcholine 22537071.5 13288895.75 19584121.1 22858998.66 20694779.29 20509032.91 18104233.88 19293860.98 17316419.07 ALK 18276732.02 17778143.39 22023374.65 16459287.75 18892053.01 17541644.9 15210221.8 16263839.89 13278124.77 8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-h]chromen-4-one 8993539.604 10332496.33 10543103.3 8974929.273 10005178.65 9687552.434 21618584.39 16653320.59 11085170.5 1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde 6606141.134 6382590.144 8656619.25 10584215.99 10523848.49 9698347.369 11511932.17 12561565.61 10901701.35 N,N-Diethyldodecanamide 4808792.104 4369321.811 6184457.935 8619340.009 6391765.865 6581695.901 9107357.213 9208410.461 8978714.083 Methyl 3-indolyacetate 21316304.49 19085085.95 19684209.89 16691654.57 19831352.31 20656990.86 17941185.26 22092381.91 18449740.95 3-(4-hydroxy-3-methoxyphenyl)propanoic acid 15962691.28 16580795.78 18956538.37 25173232.98 21096490.76 19668856.01 18740470.02 19390839.84 17047493.01 PC (18:3/18:4) 9085781.528 15098878.79 3959542.092 8274887.36 6625960.278 14685510.76 18514876.3 19608708.22 14305238.06 3-{[(4-fluorophenyl)sulfonyl]amino}-5-phenylthiophene-2-carboxamide 14494904.89 16020734.54 19470423.97 23761023.15 22662259.11 21343526.01 16106433.22 16929798.1 17416087.56 4-OHE2-1-N3Ade 16593506.35 17210898.8 14030275.59 14636917.9 21185190.5 21710739.79 15823490.08 14535897.71 13332714.58 2-(1,3,4-oxadiazol-2-yl)phenyl 4-chlorobenzoate 4770207.606 7196999.447 4380502.172 24103379.99 3658427.96 4408306.462 5123975.517 4612486.893 3796489.861 Mag (18:1) 3499779.899 2323249.973 2565969.795 4082168.753 2960287.053 20873065.68 3027287.502 2632515.724 3937014.934 2-[2-(1-isobutylcyclohexyl)-1-methylethylidene]hydrazine-1-carboxamide 11542668.33 12557936.8 16532999.81 19478905.27 15455348.22 19755288.14 19610763.45 12380101.82 14526543.8 2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 10065126.08 8702766.677 9819678.968 9272260.835 21127123.53 10476576.72 8139708.795 8853711.575 7393286.283 Palmitoyl ethanolamide 14918463.11 14588526.33 17119967.68 20900246.69 17500490.63 19325287.09 15425934.35 19286055.59 11519377.91 LPH 14374446.36 10712901.58 11553481.84 13487552.72 9651700.607 13119994.38 10776356.25 12413560.92 9803552.19 Arachidonoyl ethanolamide phosphate 13857063.06 19805739.13 15858897.98 7315031.669 14093534.71 11906045.69 10938527.88 12250083.66 11759513.55 Homo-Gamma-Linolenic Acid (C20:3) 7125399.905 10121812.79 9170132.849 11618854.74 11730737.45 10900902.21 11866135.54 12452288.32 6951099.864 PC(16:0/16:0) 12780905.72 9175464.875 5465158.992 5273153.226 5519362.991 7570741.487 11762346.63 7305379.006 12987937.39 Cortisol 17732431.63 17691942.44 16826067.82 13255189.64 14489594.14 13830976.8 13140330.62 13239085.51 13749238.21 3-N-Methyl-L-histidine 17505830.8 13880906.33 9678467.078 17411600.56 16714720.22 16227270.46 14984655.84 12274422.43 15443607.8 2-(14,15-Epoxyeicosatrienoyl) glycerol 11282423.88 4668096.979 7358187.549 7557285.913 5410676.888 5502665.132 7485602.439 9723457.245 6729459.616 Sulfamerazine 16146864.46 12867626.38 15329792.3 17884711.35 16074874.53 15801595.25 13553255.7 17468782.26 16075098.41 N-Methyldioctylamine 6093751.258 6058020.237 6695030.907 9019518.577 8182801.161 7855510.834 9853979.361 11028006.72 8433854.554 delta-Tocopherol 11078278.22 4763168.906 3529391.92 7030117.394 6800415.939 9711978.509 10431629 5331489.236 9796202.893 L-Tyrosinemethylester 10031564.43 10351861.08 11670160.01 19359567.23 12444675.82 11846325.33 11311077.39 15646779.31 11844672.06 2-Thio-acetyl MAGE 13387232.62 11847607.64 14985493.73 19335104.88 15238646.68 14479480.91 14881452.24 15910938.62 9024526.718 Stearoyl Ethanolamide 3104944.161 3013379.98 6965255.339 4584376.848 2503590.441 3722724.816 5262344.263 6774707.517 4031267.253 2-Methoxybenzaldehyde 13376177.96 16401245.44 10251975.39 17015868.36 15863510.6 12372167.21 14129792.54 14510187.14 9373466.85 N-Acetylsphingosine 4565405.617 11620140.45 7648674.645 11123181.41 9936399.303 8753909.288 9234786.813 8402798.603 11074806.57 EMK 14833125.46 11892651.61 13398721.83 15505218.97 14057118.18 16661687.72 12772881.38 16525815.81 10281453.82 Androstenedione 12156187.11 12446211.67 15621875.11 11089729.96 14641222.98 15878036.8 11582633.03 13403401.79 11275818.08 Spermidine 13017351.11 10439831.63 15601008.66 3618933.005 8672693.944 13064793.35 7838925.921 6952412.034 8077214.827 1-Nitrosopiperidine (NPIP) 11219054.08 15970392.93 9249317.486 10327944.88 10224197.44 11168736 9876372.939 10096451.38 9192951.161 Myristic acid 11499872.87 11019696.08 15165923.87 13091494.02 12395518.5 9557531.266 14558477.36 14195056.24 11728485.83 3-Methoxy prostaglandin F1a 12128049.46 9122075.264 14949422.21 11028666.73 11405524.43 7808301.625 9985683.637 7064517.656 8988688.95 Glyceraldehyde 3-phosphate 12510670.06 13256588.18 10663777.88 11776559.93 13300473.5 12746812.81 14918632.37 13456408.45 13769982.8 O-Acetyl-L-carnitine 14884273.51 10278525.32 13454653.14 11105556.32 13214711.25 12170011.84 10945653.06 9898225.902 9362688.094 VLK 10406079.22 12208625.88 14691232.1 11178273.24 12180386.19 10341571.01 10687633.53 10998699.34 10416932.97 5,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid 14562227.77 9733605.196 13928111.81 14337565.23 11244341.46 9776014.566 13295301.31 13927936.94 8520681.168 SMK 13626849.97 14813192.8 10373458.64 15745342.71 5927986.44 12702744.46 11652816.53 12835190.17 11147143.86 L-(-)-alpha-Amino-epsilon-Caprolactam 12907296.45 13181298.21 11699734.57 12841427.97 12007135.34 15050635.88 9872399.529 11985748.77 10904295.64 GLK 7575653.732 7814005.347 14153459.81 5087000.773 4960216.938 5197086.896 5732442.997 7229293.738 7387313.357 5-[(10Z)-14-(3,5-dihydroxyphenyl)tetradec-10-en-1-yl]benzene-1,3-diol 12634827.37 12735156.42 13223512.37 12284866.53 10880528.56 14957953.8 13961655.23 11497033.87 12883569.02 11(Z),14(Z),17(Z)-Eicosatrienoic acid 11274140.3 11979604.31 13887766.71 12626611.19 13945282.96 11770875.87 13491607.36 13340171.37 13498677.68 5-ethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]-1H-benzo[d]imidazole 538281.9563 565212.8777 606719.4699 667105.6099 619302.8365 558945.6054 14062724.09 14153054.05 12529745.13 N-P-Coumaroyl Spermidine 13836629.58 14342904.64 11011217.68 16408349.07 9636995.949 9899404.54 3158748.028 3790491.918 3644976.318 2-Phenylglycine 11935956.82 10831606.71 11211757.45 14509498.73 15073246.06 12716859.41 13876833.58 12000561.09 10808883.57 IPH 10429437.8 11896906.97 13843490.68 9952371.103 7180998.98 8325439.005 9665322.576 9216358.896 7295464.32 Adipamide 10037803.33 8446679.107 8717639.98 12789947.3 15075238.52 9666136.283 6067943.478 7232148.525 5789881.798 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 6349424.994 7545933.115 8912046.018 14277232.01 13048136.47 11499580.6 10516636.46 12772897.37 9814195.88 KMH 4237939.594 5315158.611 3818366.494 6619490.356 6496628.207 4116878.725 4888483.91 7864900.106 6133735.034 PC (18:1/18:1) 3622346.689 484938.4645 13222270.11 12987031.48 13197214.02 404760.7978 5065928.184 8930629.729 9371776.5 PC (18:5e/2:0) 4544244.234 4829891.799 7240819.646 10099682.26 9229900.322 8414992.926 7258641.784 9434243.986 8662431.833 LPC 22:6 5415731.479 4345300.092 4097949.827 5637121.313 5885357.679 4682190.338 7933651.867 6585692.398 8468874.991 2-(cyclopropylcarbonyl)-3-(4-fluoroanilino)acrylonitrile 1223285.752 1123305.651 1153278.362 1270283.569 1149314.052 984593.8178 12901660.1 13807389.05 10605366.49 5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 12669506.44 11243255.2 12568048.76 9597605.242 10852106.27 10811552.4 9164930.497 11012129.08 10736686.76 PC (18:1/18:5) 5869489.756 6696683.787 7661232.131 6846780.07 8259460.683 5463713.126 12043344.33 12736031.23 8045472.71 7-(2-thienyl)[1,2,4]triazolo[4,3-a]pyrimidine 7179458.935 5203590.881 7204097.607 10787088.85 8084116.653 6524130.862 8081171.847 7367707.212 6473725.043 PC (18:5e/4:0) 2799098.314 3829010.103 4640624.064 3791809.628 5100857.797 5667693.11 6704216.407 6191012.138 3706482.812 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid 7559599.329 5518839.658 10161435.18 12364327.33 10133051.01 11744305.75 10514813.3 10545046.99 5232175.495 Psychosine 6156958.859 4526707.218 11689227.42 9724863.305 9877262.842 7138665.572 7255460.681 8937392.857 7566617.878 6-(4-phenylpiperazino)hexanoic acid hydrochloride 11558367.99 10194739.31 1020916.587 9632101.924 11982208.74 8982631.156 8667153.948 8329041.47 8233794.067 LysoPC 20:2 2291901.495 2123575.851 4346052.536 3405296.985 4609083.808 5265346.657 4045243.513 3479799.875 4165235.88 bicyclo[2.2.2]oct-2-en-1-yl 4-methylbenzene-1-sulfonate 10802783.72 10383079.72 11414177.35 5522861.526 9365863.109 4851958.602 9032898.344 5408939.302 6331390.351 VMK 7301522.39 9118336.966 9871224.316 8788000.785 9989014.054 11991779.83 10308620.49 8835010.031 7571887.735 5-Methoxyindole-3-Carbaldehyde 5674842.872 5190942.72 5950187.317 9628419.932 10290550.89 9171288.611 6877541.004 10401955.96 7841304.155 Palmitoylethanolamide 6522441.353 7673454.955 11222881.73 9755733.682 8439692.429 7343963.058 8853936.276 8047745.452 6015956.974 PC (18:1/19:2) 2449835.985 2656294.997 3431361.861 3557975.191 2833604.2 2894525.22 2310512.028 2273573.838 2771416.324 Phosphoethanolamine 11152333.48 1835315.819 1752378.365 3193616.132 11084444.62 1782991 9540298.137 9301651.502 6491340.925 TMK 6853130.379 11347618.39 9978884.337 6836282.559 7236220.368 6415819.973 8450025.849 8296832.01 6986769.573 6-(7-methyloctyl)-1H,3H,4H,6H-furo[3,4-c]furan-1-one 2075631.346 2097575.11 1961782.311 2370766.079 2324713.221 1825135.339 10955587.97 10435639.19 5961669.641 5,6-dihydroxyindole 8470846.895 5710854.498 7107030.619 10431611.63 10719640.41 11269262.1 8739001.38 9367977.144 7663502.065 7-(2-aminophenyl)heptanoic acid 2153007.195 2347266.816 4336803.437 5656350.492 4306553.234 3885642.927 4662390.078 5519726.23 4001452.278 methyl 3,4,5-trihydroxycyclohex-1-ene-1-carboxylate 1281621.165 1241292.067 1528621.277 1464395.857 1343086.363 1393032.628 2184149.256 2916494.822 1983561.72 Tyramine 10137181.51 9439424.859 9622041.006 7228618.066 8197354.057 8199092.984 8678706.39 7853304.844 8191149.832 alpha-Benzylsuccinic acid 10108912.87 10308684.75 9476492.728 9123569.934 8782219.938 8680815.984 9270293.059 9347025.021 7664206.576 PC (14:0e/12:0) 7481498.157 3120953.227 3367566.994 5624797.441 7497457.97 5727046.123 9743409.867 6008162.722 9529941.498 QPK 6557742.261 7843089.144 9852128.87 6507743.488 8270887.468 8974157.348 5850289.411 5596709.5 7316883.001 6,7,8-trimethoxy-3-phenyl-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one 9414204.195 9775386.848 9773046.121 6026927.518 6317617.993 6941537.058 6616681.418 7542402.297 5353238.351 Prostaglandin G2 8965245.261 9966508.408 9161754.313 7646275.368 9563514.829 10197022.48 7734539.367 9080646.432 8686093.035 CYM-5442 9647979.224 7627809.241 9384961.547 6939141.534 3011810.297 8184087.235 7493672.239 6652533.143 6087327.052 Dihomo-?-linolenic acid methyl ester 1759096.688 2501457.59 2694185.373 3326906.81 2847523.598 3078739.122 3168678.304 2702628.714 2294834.358 N-Acetyl-L-histidine 8770438.088 8024703.18 7672711.173 11311333.8 10212808.18 9781255.698 7409177.956 8467140.542 7266965.135 3-Hydroxylidocaine 8279011.053 8874670.279 8721341.379 9819854.159 9040856.137 9732610.023 8436918.885 8829497.432 7006865.215 PC (16:0/17:2) 3208743.915 3959229.546 3177223.739 3779109.374 4160376.973 4270992.155 1870582.776 2509059.241 2513899.207 tetranor-12(R)-HETE 7564776.845 5189925.464 8937181.548 7875423.53 6743197.053 5650930.795 6736370.668 6361197.608 6014917.321 MAG (18:4) 2139762.097 1853143.136 1988179.275 3892460.352 3026304.466 2035470.097 2431944.983 3420265.72 3364688.353 L-Carnitine 7903657.098 7182124.792 8474159.892 6232466.532 9448245.588 9181722.727 7185831.51 7893663.507 7490941.375 PC (14:0e/16:2) 1849012.067 2071905.488 1853956.523 5335381.717 2857550.727 2136936.735 3956213.833 4239575.504 3918664.689 1-Methylhistidine 6425050.378 8789151.702 7784686.114 9339505.151 7899035.771 8928921.331 6030060.494 6792122.42 6597372.299 Ureidoisobutyric Acid 6177188.495 8678729.823 7671711.65 8141840.754 7083605.691 8112828.175 6245508.807 7602703.292 6274866.071 Tetramethylpyrazine 8380116.873 3938249.799 6079511.123 5031376.544 4427455.378 5695392.336 5033567.996 4377807.152 3979472.914 16-Heptadecyne-1,2,4-triol 5070876.348 3306784.248 4348201.113 4860693.541 4273342.938 8662067.608 5632937.404 5014191.117 5177907.188 Pro-Leu 7800092.801 8434563.668 7300997.47 6819984.398 8478933.887 8220213.882 7085865.691 7994089.942 5673283.421 UDP-galactose 5669202.807 3327859.175 7020383.365 4290956.191 4951225.535 4794005.469 5975732.816 4379856.571 4396787.596 N-(9-oxodecyl)acetamide 6471337.525 5673509.699 6014512.858 5741396.962 7807450.951 8204623.012 3652865.51 4221857.843 3205294.933 NAD+ 6508104.862 6006811.402 6489500.882 7445914.279 6215417.377 5939025.233 5718540.534 7575412.957 6193613.069 PC (14:0e/3:0) 4067695.01 2755744.467 2366376.236 6554719.457 5063576.317 4781934.025 5619377.773 4798879.093 4813676.614 PNK 3074305.208 6275028.409 3990625.198 6512210.526 6015831.089 6625189.097 7124416.071 5624608.849 5670741.388 Ergocalciferol 5333221.084 6368361.737 7039690.075 4658219.687 4740187.967 4724273.283 4946623.946 4708521.294 5797720.615 Epoxomicin 4987635.558 6388979.241 4618174.708 6779326.505 7644789.444 4408982.571 3325756.349 4423710.147 5452677.949 5-Methyl-2'-deoxycytidine 7021070.26 5383003.436 5377928.734 5391510.424 7552792.174 5693834.349 3456302.217 5283648.806 4500614.417 3-hydroxy-1,5-diphenylpentan-1-one 3901638.233 3008751.251 3671481.571 5471745.179 4278748.003 3386388.803 3725857.684 4284940.965 3900546.214 18-ß-Glycyrrhetinic acid 4097711.124 4225139.742 6196086.799 5416112.433 4481369.947 4172328.709 4548852.395 4661735.193 3438876.03 2-(1H-indol-3-yl)-3-[4-(trifluoromethyl)phenyl]acrylonitrile 457778.391 479944.015 438815.7533 502067.2694 453428.6447 423338.6123 5750598.909 5896699.5 5900189.563 Homocysteic acid 1218753.997 1602686.941 1278526.42 1373180.394 1476679.909 1219660.127 1887628.067 2066454.624 1917125.027 PC (20:4e/4:0) 3376682.652 3722844.301 4281199.514 5011397.819 5379259.944 4623605.225 5214153.23 5429603.162 5040276.136 N-Acetyl-L-leucine 813354.4068 803546.8878 839545.7322 983328.6133 979650.706 6179767.873 1072123.822 980881.282 923774.3575 Glycerol-3-phosphate 5770031.356 3346585.569 2514261.197 4565373.222 4792997.785 2616911.793 4269020.092 3259724.862 2555728.546 Fmoc-L-Isoleucine 5354276.575 5036004.531 5703489.996 6644585.372 5532732.233 5653273.244 4754040.969 4391151.155 3787180.92 Thromboxane B2 5124140.867 4566363.528 4032501.673 2977920.931 5131979.583 6035479.675 3489989.635 4065691.007 3073942.267 JNJ-1661010 5740181.459 2771762.389 1313470.32 6267523.176 4827447.475 1629187.479 4531368.569 4841766.677 3693734.772 2-chloro-6-(1,4-thiazinan-4-yl)benzonitrile 4204750.42 3556059.78 5084773.697 6181995.995 6107035.537 5172550.973 4594692.535 4905947.284 4004920.993 L-Hydroxylysine 960764.855 1575201.229 1441377.166 4275514.207 5946225.451 1806106.784 1348279.435 1582076.568 1133513.519 DL-Citrulline 4153647.976 3765483.763 4066665.453 6532610.631 4583724.056 5179116.987 4558198.017 4521461.136 4637057.597 Beta-Muricholic acid 3111524.487 3677878.216 4650238.593 4506349.126 4107906.412 4559178.648 3865674.582 5696256.332 4445327.142 RKK 3712598.242 3862059.762 5129602.667 2716191.159 3247804.583 4099385.037 3029789.142 4057349.594 2729108.965 Taurocholic acid 4005946.348 4516233.31 5120826.313 5251486.771 4068482.021 2732739.351 3610601.96 4079607.514 2667268.691 2-{[(4,5-dimethoxy-2-nitrophenethyl)imino]methyl}phenol 3280868.89 3809812.829 3938353.94 5219205.045 5034919.864 4617492.123 3587773.186 4694342.441 4435908.108 2,6-Dihydroxypurine 3658822.123 3389385.663 4272055.326 6059022.425 4145258.86 3796186.442 4373453.739 5187509.841 3066335.87 Sphinganine 2533197.571 1838611.053 2580027.848 2349810.413 2781085.076 4349183.051 2441422.97 4998327.032 3415539.909 Eicosapentaenoic acid ethyl ester 2644945.793 2498171.432 3093154.583 4898102.444 5054619.931 4211019.752 3687287.14 4326432.494 3604831.973 PC (19:2/18:3) 4645969.606 2155465.671 2291671.996 2674908.775 2270629.347 2427894.965 1152356.469 1513252.724 1989899.197 8-Hydroxyguanosine 1446456.206 2480673.945 4432114.68 3061845.495 3364215.359 1891981.462 4505386.724 2848970.234 3527347.217 PC (18:3e/18:5) 2325305.414 4630163.95 1233868.517 2566175.099 2417901.339 1657851.961 1022939.607 1170090.644 1762176.313 5-Methylcytosine 4164175.747 3994935.099 4446839.339 4796759.21 3003342.769 3593341.754 3147194.892 3053646.251 3461404.519 IMH 3038347.983 3129782.444 3880675.424 4275284.727 4844909.656 4629842.217 3605849.671 3288773.121 2693736.308 N-Oleoyl Glycine 792049.9959 1283063.039 1223457.791 918844.1884 1166312.187 785072.1851 1351402.112 966521.2072 1417183.662 NPK 2395978.411 3933536.767 3636404.892 2123606.121 3119505.504 2843486.303 2407277.158 3024469.328 2798615.912 2-(4,4-diphenyl-1-piperidinobuta-1,3-dienyl)phenyl acetate 2384198.468 1377430.917 2298337.598 2224427.186 1678904.39 2237560.05 2372345.474 2410431.051 1852682.065 1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide 613740.7892 633788.2533 927550.0626 1204025.236 1011788.5 770257.1802 1363134.446 1399540.897 1009411.208 1-Methylguanosine 105781.4633 98147.47374 110732.2195 102755.6777 94837.84391 2785937.566 90172.03283 98949.44132 77852.96798 beta-Estradiol 17-Acetate 1931772.679 1922082.098 1432966.874 526959.2615 2328828.484 2673681.159 1439442.32 1505817.122 1272576.338 GPH 2310138.032 2097794.117 1974655.092 1536791.24 1841068.116 1353931.609 1457444.243 1845195.634 1211645.389 Milbemycin A3 oxime 1243823.107 2245616.155 1542133.86 2213521.565 1747020.451 1291968.817 986775.2292 1602288.291 938975.6424 1-Palmitoyl-Sn-Glycero-3-Phosphocholine 1148323.596 924015.3518 1771512.665 2401077.922 1910339.467 1947438.075 999279.968 1254200.701 1395831.552 Leucine-enkephalin 2146236.824 1769109.141 1284419.848 1882632.026 1794562.902 1501177.963 1420089.37 1423219.541 1266769.835 Traumatic acid 1743079.427 837099.7096 1369979.156 1785672.312 1137122.248 384238.7294 385826.5063 384447.1106 673513.3632 DGMG (18:2) 1315244.164 1091850.438 1241490.548 850729.9914 1137631.977 813863.5835 1095225.404 1726297.648 1043538.104 Taurolithocholic acid sodium salt 392094.3253 613556.3093 436411.1895 467266.2253 686752.3658 1586899.407 544003.5242 698245.1604 825386.7566 Phe-Pro 452211.6114 493763.5849 430864.8516 503160.1553 656188.2538 581721.5211 536777.7188 472091.782 628918.0796 PC (19:0/20:5) 260394.7908 271736.7568 327267.0756 596525.5906 1540500.419 523959.9388 261312.842 335221.5252 198692.0785 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole 88585.85555 85299.10597 80768.54025 154684.5747 87934.10892 137898.8267 87978.26148 99348.71527 71471.62727 Tetrahydroaldosterone 449029.9818 65423.0008 119897.9965 82264.66083 66287.85439 97537.76389 83394.46421 78802.50106 64489.88664 PC (16:1/16:1) 3872716085 1982620650 1481298800 1276574402 2587033281 3771652438 4033827853 2951848029 3744392730 L-lysine 2561963394 2932256679 2546648792 2746346431 2632579361 2410052925 2241636230 2503509906 2195961728 PC (14:0/14:0) 1765685453 2292669117 1799516999 2630384585 2792709305 1180307947 1749520731 2718680106 1493886862 Trehalose 1484332384 1494166115 1388071988 1663594665 1585578544 1500349742 1293774324 1360280481 1141363100 Ala-Ile 1135099806 1098998924 1146986936 808811099.9 1073839015 1081721561 990528685.2 1082731064 684444430.1 Phosphocholine 619583003.6 426809413.1 362301079.7 729277101.9 401842449.3 408295141.3 498046216.1 507961500.2 543280647.4 gamma-Glutamylleucine 645608895.1 641534617.9 744648958.5 524800030.2 623047321.1 593814894.3 482321939.2 658071309.3 554772464.1 Leucylproline 517036624.9 566282845.1 119315870.7 634887358.6 642186464.6 587676848.4 513697691.3 544728425.4 489298564.6 Val-Ser 481843987.4 319953773.5 378495339.1 279010303.4 432900388.6 333083121.3 319855098 319407540.5 275737117.9 LPC 14:0 279445147 328774450.9 470876150.7 517203459.6 513319494.1 445378754.3 352295276.8 415496699.7 391177111.4 Gly-Tyr 340743472.3 375336510.9 407896950.9 316654815.3 437270494.1 393833758.8 326688147 356435340.9 323927393.3 (5-L-Glutamyl)-L-Amino Acid 255573579.9 231072316.8 251754634.3 219015640.6 213555500.7 204823511 201497182.2 210079263.3 191800132.4 L-Alanyl-L-Lysine 173541374 186098753 250257695.5 237470454.7 160622788.7 240719212.2 200159120.8 174431992.3 175488829.7 N-Acetylornithine 230026562 189013828.1 185108850.4 179434000.8 151853476.7 154488174.8 195513983.3 163311654.5 146222410.3 Ala-Gln 180020701.1 191216407.6 150145395.5 165460271.7 148872343.7 146427929.2 138976156.7 147990035.4 143323480.9 Phe-Phe 99314320.36 108807935.5 121499722 99167591.22 113709587.3 100817231.4 106352029.9 114353177.1 105563837.5 2-Arachidonyl glycerol ether 111468160.1 95165045.38 120899630.5 117037828.1 139438888.8 96541633.99 131102146.8 105391307 60002524.17 6-Hydroxymelatonin 127793654.7 132703525.8 96188157.18 70646635.36 86486456.25 117644303.6 99909978.6 85995480.22 89472322.5 10-Hydroxydecanoic acid 30720700.09 35700342.43 41866224.37 61045399.87 55373779.81 40487570.59 56914905.09 62956821.83 54310142.87 2-Aminobenzenesulfonic acid 122103776.4 84836078.93 93096490.22 104795345.6 96932962.77 80865614.84 84960528.96 94658663.56 75509548.36 Gly-Tyr-Ala 75036277.93 82524225.58 100091977.9 76855607.72 86248565.32 77897723.87 67869039.08 80387553.18 72246510.91 Ala-trp 76904114.12 84467293.73 90826200.94 69927441.6 30626153.48 66551042.62 77006834.76 76947373.98 66996882.25 L-Cysteine-glutathione gisulfide 91476862.67 46572393.71 76077355.99 77736704.51 72252122.4 74376674.86 77432127.68 79795463.84 74987012.99 gamma-Glutamyltyrosine 80553813.58 74682656.12 90074560.36 62487685.3 67798630.31 71129395.22 67048110.58 66433064.31 61496564.69 UDP 85608906.67 55964069.48 80089630.47 74403391.9 87841133.43 74163747.5 87428695.76 83727832.97 70866108.83 LPC 16:2 23804813.02 27064796.51 46780167.12 68743494.69 62304462.1 56205225.81 47825178.92 54765755.18 50126114.32 Tyr-Tyr 49034709.57 47943746.54 62676582.97 51247508.97 46005724.82 43125985.64 49972298.75 50364291.55 42507180.06 Boc-beta-cyano-L-alanine 54300125.45 58099670.24 58248886.02 49565702.86 53598201.77 46225699.69 49619634.23 50370202.72 42820228.43 3-(3,4-Dihydroxyphenyl)-2-Methylalanine 50473919.67 45027536.84 53052593.95 28129167.18 46808812.7 47499823.6 41340358.98 45240442.44 40788813.03 Thiamine 50923677.18 41835891.37 45166058.52 50811805.93 41697495.83 48918103.37 37510852.59 43447335.67 36045943.47 SM (d14:0/18:0) 31761911.13 35612388.61 21876919.45 21080006.72 27188789.56 29299083.74 45767462.05 32195315.61 36109315.53 cis-gondoic acid 26218614.69 21538755.81 32589593.82 30117393.34 36955670.29 20611108.7 34832960.9 31174090.97 19202632.2 L-Argininosuccinate 21001534.37 24139099.65 20038582.2 37698330.44 25926211.66 19005426.23 18866892.29 18063591.49 18774008.74 LPC 18:3 8381000.518 6450543.257 16887633.6 10879982.89 10516418 17676726.7 17951736.19 13156187.44 12759181.84 L-Palmitoylcarnitine 14980550.76 14082450 20074635.37 20997074.6 16931686.98 15527067.21 11271851.91 16541068.54 13367668.54 gamma-Glutamylcysteine 23630977.72 15678980.55 17502081.31 16316149.07 19466785.66 16963200.61 16754852.98 17658073.24 14894862.23 5-Hydroxytryptophan 12059626.01 13911115.53 21285846.55 18027569.93 20874686.02 7761460.42 15746767.28 17515693.8 15876294.56 N-Acetylvaline 11047383.37 9669343.817 10119957.28 13447008.35 15905892.63 16948469.96 12572861.21 15930182.76 13780235.38 JWH 250 N-pentanoic acid metabolite 16014386.6 19122397.37 19253025.63 16387020.79 19154824.66 19390410.47 17601537.69 16872671.61 14416311.88 LPC 14:1 10544082.65 13473534.61 17871417.67 20496025.21 20720941.62 16196385.73 13309066.19 15668630.82 13898954.56 S-(5-Adenosy)-L-Homocysteine 17002722.17 13007373.69 15663580.3 22120443.66 20377807.33 15267410.6 18631750.45 18300880.93 16627937.69 N-Acetylglucosamine 1-phosphate 17122666.86 11760988.94 11723398.45 11090772.4 12341768.09 11016103.66 12238933.19 11399651.33 10350117.16 Glycocholic acid hydrate 14336382.19 13078776.34 13027486.79 12474870.65 10655504.96 13624280.4 14283038.45 11408130.52 8783074.28 Vitamin A 8048802.884 7459692.114 8647697.586 9844992.256 12015930.9 10976472.98 7978218.937 9265658.039 6040617.623 5a-Dihydrotestosterone 2403687.996 2130303.195 2942825.348 3829845.751 2791621.766 2650982.76 2951599.366 2932922.081 2735379.127 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT [min] m/z PC (18:2/18:2) 10.541 782.56903 8-Hydroxyquinoline 4.682 146.0603 GPH 4.752 310.15164 2-[(1,3-thiazol-2-ylamino)methylidene]malononitrile 1.204 159.99831 L-Methionine sulfoxide 1.86 166.05351 10-Hydroxydecanoic acid 6.628 189.14873 2-Aminobenzenesulfonic acid 1.381 174.0222 Milbemycin A3 oxime 5.551 564.28888 D-(+)-Pipecolinic acid 1.097 130.08643 1-Palmitoyl-Sn-Glycero-3-Phosphocholine 9.184 496.34009 Octadecanamine 7.947 270.31546 PC (18:4e/2:0) 8.89 544.33777 Leucine-enkephalin 5.296 556.27515 Chenodeoxycholic acid-3-beta-D-glucuronide 4.624 569.33002 PC (17:1/17:2) 11.398 756.55304 o-Cresol 4.855 109.06494 PC (14:0e/14:0) 10.897 664.52686 Traumatic acid 5.861 229.14275 SM (d17:0/16:1) 10.648 689.55884 Valylproline 4.755 215.13963 DGMG (18:2) 4.804 340.19861 2-Arachidonoyl glycerol 9.422 379.28433 Prolylglycine 1.382 173.09229 3-phenyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole 9.691 315.05664 Taurolithocholic acid sodium salt 4.923 506.28955 Phe-Pro 5.386 525.26978 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 5.854 243.08813 PC (19:0/20:5) 11.449 822.59302 5-Fluoro-2-[(3S)-1-(2-methylbenzyl)-3-pyrrolidinyl]-1H-benzimidazole 4.643 310.17645 Gly-Tyr-Ala 2.11 310.13986 7-methyl-3-nitroimidazo[1,2-a]pyridine 1.173 200.04065 PC (14:0/14:0) 8.324 678.50671 3-{[(3S)-3-(1,3-Benzothiazol-2-yl)-1-pyrrolidinyl]methyl}benzonitrile 5.245 320.12506 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole 6.321 193.08354 Methionine sulfoxide 1.285 166.0535 Adenine 5.092 136.06213 4-(cyclohexylmethyl)-6-(2-thienyl)-2,3-dihydropyridazin-3-one hydrate 2.148 297.10809 2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 5.147 160.07607 L-Phenylalanine 4.853 166.08635 4'-Methoxyflavone 2.764 253.08531 4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione 5.063 276.13495 Nicotinamide 1.874 123.05534 Muscone 9.989 239.2368 Uridine 5'-monophosphate 1.39 325.04337 1,2-dihydroxyheptadec-16-yn-4-yl acetate 8.879 327.25284 Ala-trp 5.08 276.1348 4-Acetamidobutanoic acid 1.389 146.08148 L-Cysteine-glutathione gisulfide 1.341 427.09561 Oleamide 9.997 282.27917 gamma-Glutamyltyrosine 4.63 311.12421 Guanine 3.144 152.05684 Lysopc 20:4 9.161 544.3407 PC (16:1e/4:0) 10.311 550.38666 UDP 1.488 405.00961 Tetrahydroaldosterone 7.823 365.2309 Pipecolic acid 1.396 130.08644 Desmethylclozapine 4.985 313.12219 3-hydroxy-2-[5-nitro-2-(1-pyrrolidinyl)benzyl]propanenitrile 5.195 276.13495 Thymine 4.774 127.05051 L-Adrenaline 4.994 166.08644 Palmitoleic acid 8.345 255.23183 PC (14:0e/16:0) 11.337 692.55865 N-Propionylglycine 2.662 132.06564 Anandamide (AEA) 9.506 354.30011 Isoquinoline 5.144 130.06548 N6-Me-dA 1.291 266.12329 N6,N6,N6-Trimethyl-L-lysine 1.172 189.15976 1-(2-methoxy-4-nitrophenyl)pyrrolidine 4.959 223.10814 3-[4-(3,5-dichloro-4-pyridinyl)piperazino]-1,1,1-trifluoro-2-propanol 2.341 344.05862 PC (14:0e/4:0) 10.115 524.37122 Lysopc 18:2 9.318 520.34125 IPK 4.701 179.12886 D-(-)-Aspartic acid 1.808 134.04483 4-phenoxyphenyl 4-hydroxypiperidine-1-carboxylate 1.839 296.12439 2-Benzyl-5-[(3S)-1-isopropyl-3-pyrrolidinyl]-1,3,4-oxadiazole 1.375 272.17175 MAG (18:3) 9.128 353.26816 N2-tetrahydrofuran-2-ylmethyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine 1.837 279.09772 2-Phosphoglyceric acid 1.322 187.00049 Enrofloxacin 4.994 342.15662 UR-144 N-(2-hydroxypentyl) metabolite 5.288 328.22409 2-Amino-1,3,4-octadecanetriol 7.177 318.30014 LPC 16:2 8.353 492.30893 4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one 1.331 257.0744 L-Glutamine 1.23 147.07655 Nitrosoheptamethyleneimine 5.061 143.11826 9-Oxo-ODE 8.109 295.22449 N-Tetradecanamide 9.885 228.23233 Indole 4.85 118.0654 Glycyl-L-leucine 5.061 189.12366 LPK 4.838 357.24957 Carnosine 1.205 227.1138 Oleoyl ethanolamide 9.889 326.30548 2,4-Dimethylbenzaldehyde 6.89 135.08038 L-Pyroglutamic acid 2.12 130.04991 6,7,8-trimethoxy-2-(2-phenoxy-3-pyridyl)-4H-3,1-benzoxazin-4-one 9.628 445.08398 Tyr-Tyr 4.947 345.14502 Spermine 1.102 203.22333 Epigallocatechin 1.391 307.08347 L-Glutamic acid 1.265 148.06055 Azetidine-2-carboxylic acid 1.263 102.0551 Cholecalciferol 7.987 385.34644 3-hydroxy-2-(3-nitro-4-piperidinobenzyl)propanenitrile 1.208 290.14578 Boc-beta-cyano-L-alanine 1.383 215.10304 Trehalose 1.27 365.10556 N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide 5.188 330.20309 D-(+)-Maltose 1.263 365.10559 Pyridoxine 2.005 170.08144 2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 1.351 241.07964 D-Sphingosine 7.207 300.28976 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 4.809 197.12874 3-(3,4-Dihydroxyphenyl)-2-Methylalanine 4.994 212.09207 SM (d20:1/12:0) 8.454 675.54376 3-methyl-5-oxo-5-(4-toluidino)pentanoic acid 1.256 258.11026 Targinine 1.222 189.13463 N-acetyl-D-glucosamine 1.371 222.09734 Thiamine 1.22 265.11163 3-hydroxyquinuclidine-3-carbonitrile hydrochloride 1.378 153.10243 PC (18:3e/2:0) 9.419 546.35565 N4-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carbothioamide 1.408 337.0152 SM (d14:0/18:0) 10.415 677.55914 PC (17:1/17:1) 10.758 758.56885 PC (14:1e/2:0) 8.697 494.32416 Oxohongdenafil 5.391 481.26343 PE (16:1/16:1) 10.542 688.49072 Styrene 9.002 105.06989 N-(6-methoxypyridin-3-yl)thiophene-2-carboxamide 1.185 235.05708 QLK 4.586 388.25586 7-Ketocholesterol 8.497 401.34146 Thymidine 5'-diphosphate 1.226 403.02881 SM (d22:1/12:1) 9.667 701.5589 NG,NG-Dimethyl-L-arginine 4.885 275.10284 Anthranilic acid 1.447 138.05505 Phloroglucinol 4.956 145.04982 (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one 4.94 316.18716 cis-gondoic acid 10.849 311.2948 Creatinine 1.272 114.06628 FRH 9.481 459.24826 Ala-Ile 5.04 203.13953 Cytidine 5'-monophosphate (hydrate) 1.378 302.07831 Limonin 5.596 488.23013 N'1-(6-methylpyridazin-3-yl)-4-chlorobenzene-1-carbohydrazide 1.288 489.1149 N-(4-methoxy-1-methyl-1H-indazol-3-yl)-5-methyl-3-isoxazolecarboxamide 1.825 287.11755 N1-(5-methylisoxazol-3-yl)-2-morpholinoacetamide 1.131 248.09831 L-Alanyl-L-proline 5 187.10818 dUMP 1.88 309.04913 ELK 5.029 389.23978 3-(4-cyanophenyl)prop-2-ynyl thiophene-2-carboxylate 1.354 285.0694 S-Adenosylhomocysteine 2.191 385.12875 Dihydrothymine 1.313 129.06593 5-Hydroxyindole-3-acetic acid 4.682 192.06586 5a-Dihydrotestosterone glucuronide 5.269 467.25711 5,6-Dihydroxyindole-2-Carboxylic Acid 2.32 194.04491 L-Kynurenine 4.683 209.09247 S-Adenosylmethionine 1.207 399.14441 6-Pentyl-2H-pyran-2-one 5.891 167.10425 Cortisone 5.649 721.39038 PC (20:4e/2:0) 9.627 572.37109 N3,N4-Dimethyl-L-arginine 1.31 203.15038 5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 1.209 285.11911 L-Argininosuccinate 1.236 291.12991 N'-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N,N-dimethyliminoformamide 2.419 277.08536 4-[4-(1-phenyl-1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]pyridine 3.35 306.08099 LPC 18:3 8.76 518.32434 Proline-hydroxyproline 5.174 229.11894 1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methyl-2-oxobutyl acetate 10.429 357.06604 DL-5-Methoxytryptophan 5.162 235.10782 alpha-Farnesene 9.96 205.19519 PC (16:1/18:5) 11.625 750.50311 1-Methylguanine 4.653 166.07271 1-Phenyl-3-methyl-5-pyrazolone 5.108 175.08693 4-Guanidinobutyric acid 1.384 146.09262 S-Adenosyl-L-methionine 1.206 399.14484 DL-2-(acetylamino)-3-phenylpropanoic acid 1.385 242.15002 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol 8.381 258.2428 Phosphocholine 1.236 184.07361 2-[(butylamino)(imino)methyl]-1-oxohydrazinium-1-olate 1.27 183.0864 Haloperidol metabolite II 5.316 378.16776 PC (17:2/17:2) 11.58 754.53693 Inosine 3.43 269.08826 Pantothenic acid 4.988 220.11845 PC (20:3e/2:0) 9.644 574.3869 3-(1-naphthylmethylidene)indolin-2-one 6.627 272.10699 PC (18:2e/4:0) 10.561 576.4024 LLK 5.049 187.14438 PC (18:3e/14:0) 10.54 714.54333 APK 5.056 315.20313 LMK 5.035 185.12915 2,3-dihydroxypropyl 12-methyltridecanoate 9.106 303.25305 7H-benzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-one 1.359 271.09018 EKK 1.079 202.62885 gamma-Glutamylleucine 5.06 261.14508 Ala-Val 2.669 189.1239 Ingenol-3-angelate 1.269 431.23615 4-(4-chlorophenoxy)-3,5-dimethyl-1H-pyrazole 9.626 223.06363 (+)-alpha-Lipoic acid 1.151 207.05081 L-Palmitoylcarnitine 9.644 400.34225 gamma-Glutamylcysteine 1.842 251.06964 Pyridoxamine 1.133 169.09489 3-(3-Methoxyphenyl)propionic acid 4.859 181.08629 Ribulose-5-phosphate 1.283 231.02702 MLK 5.037 391.23401 N,N-Dimethyldecylamine N-oxide 6.092 202.21663 Acetylcysteine 1.394 164.03786 Acetylcholine 1.305 146.11769 Thiazolidine-4-carboxylic acid 1.38 134.02725 ALK 4.718 331.23444 8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-h]chromen-4-one 1.186 305.11969 1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde 6.318 202.12268 L-(-)-Methionine 1.911 150.05846 N-Acetyl-DL-glutamic acid 2.143 190.07126 N,N-Diethyldodecanamide 7.206 256.26346 5-Hydroxytryptophan 4.912 221.09233 Methyl 3-indolyacetate 5.104 190.08652 3-(4-hydroxy-3-methoxyphenyl)propanoic acid 4.867 179.07054 PC (18:3/18:4) 10.249 776.52142 3-{[(4-fluorophenyl)sulfonyl]amino}-5-phenylthiophene-2-carboxamide 6.002 399.02756 4-OHE2-1-N3Ade 4.513 422.2149 2-(1,3,4-oxadiazol-2-yl)phenyl 4-chlorobenzoate 1.214 301.03317 Mag (18:1) 9.542 357.2999 2-[2-(1-isobutylcyclohexyl)-1-methylethylidene]hydrazine-1-carboxamide 4.859 292.17624 N-Acetylvaline 1.38 160.09708 2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 5.538 190.09023 Palmitoyl ethanolamide 9.676 300.28964 LPH 4.886 366.21848 JWH 250 N-pentanoic acid metabolite 4.896 366.16641 PC (14:0e/16:1) 10.943 690.54315 Arachidonoyl ethanolamide phosphate 5.081 428.25137 Uracil 2.164 113.03466 LPC 14:1 7.842 466.29312 Homo-Gamma-Linolenic Acid (C20:3) 10.197 307.263 S-(5-Adenosy)-L-Homocysteine 1.381 385.12958 Leucylproline 5.103 229.1553 PC(16:0/16:0) 11.8 734.56927 Cortisol 5.346 725.41345 3-N-Methyl-L-histidine 1.381 188.10332 L-Threonine 1.254 120.06561 2-(14,15-Epoxyeicosatrienoyl) glycerol 10.318 395.27673 PC (18:3e/15:0) 10.338 728.56128 1,4-dihydroxyheptadec-16-en-2-yl acetate 9.259 311.25793 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 5.238 265.15546 N-Acetylglucosamine 1-phosphate 1.313 302.06302 Sulfamerazine 4.778 243.09804 N-Methyldioctylamine 7.404 256.29977 delta-Tocopherol 7.965 403.35736 L-Tyrosinemethylester 4.882 196.09706 2-Thio-acetyl MAGE 9.833 397.27274 INK 4.611 189.12366 Stearoyl Ethanolamide 10.667 310.31039 2-Methoxybenzaldehyde 1.16 154.084 Di(2-ethylhexyl) phthalate 10.732 391.28412 N-Acetylsphingosine 7.229 324.28995 EMK 4.889 407.19357 Androstenedione 5.951 287.19647 Spermidine 1.085 146.16533 1-Nitrosopiperidine (NPIP) 1.097 115.08676 DL-Glutamine 1.34 147.07652 Alanyltyrosine 4.623 253.11876 Myristic acid 9.104 229.21643 3-Methoxy prostaglandin F1a 7.988 369.2612 Glyceraldehyde 3-phosphate 1.284 192.98744 Docosanamide 10.104 340.35764 O-Acetyl-L-carnitine 5.726 204.12332 VLK 5.137 359.2655 5,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid 1.161 169.04709 UR-144 N-Heptyl analog 5.423 340.26047 SMK 4.895 365.18158 Glycocholic acid hydrate 4.899 242.66611 L-(-)-alpha-Amino-epsilon-Caprolactam 1.383 129.10233 GLK 1.912 317.21863 Val-Ser 2.522 205.11852 5-[(10Z)-14-(3,5-dihydroxyphenyl)tetradec-10-en-1-yl]benzene-1,3-diol 5.173 451.23083 11(Z),14(Z),17(Z)-Eicosatrienoic acid 9.006 307.263 5-ethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]-1H-benzo[d]imidazole 7.793 397.04175 LPC 14:0 8.381 468.30862 N-P-Coumaroyl Spermidine 6.504 292.20181 2-Phenylglycine 1.422 152.0708 IPH 2.544 366.21448 Vitamin A 9.818 287.23663 Adipamide 1.338 145.09753 All-Trans-13,14-Dihydroretinol 10.097 289.25256 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 9.263 258.11035 KMH 7.007 397.20053 PC (16:1/16:2) 9.533 728.51947 PC (18:1/18:1) 11.308 786.59564 PC (15:0/15:1) 10.054 704.52197 PC (18:5e/2:0) 8.416 542.32446 Indirubin 6.726 263.08179 PC (16:2e/2:0) 8.95 520.34009 LPC 22:6 9.018 568.33759 2-(cyclopropylcarbonyl)-3-(4-fluoroanilino)acrylonitrile 9.821 253.07405 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 5.112 231.17094 5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 4.766 249.14561 2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole 4.874 295.12903 PC (18:1/18:5) 9.674 778.53961 Asparagine 1.218 133.0609 Oxytetracycline 10.445 483.13312 7-(2-thienyl)[1,2,4]triazolo[4,3-a]pyrimidine 1.271 225.01627 PC (18:5e/4:0) 9.307 570.35577 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid 10.176 303.22946 Gly-Tyr 4.436 239.10266 Penicillin G 5.498 335.10699 Psychosine 7.144 462.34232 Hexadecanamide 9.776 256.2634 6-(4-phenylpiperazino)hexanoic acid hydrochloride 5.087 277.18945 LysoPC 20:2 9.334 548.37195 bicyclo[2.2.2]oct-2-en-1-yl 4-methylbenzene-1-sulfonate 3.687 279.10104 VMK 4.742 359.20627 5-Methoxyindole-3-Carbaldehyde 5.182 176.07076 Palmitoylethanolamide 9.112 300.2897 2,4-dihydroxyheptadec-16-en-1-yl acetate 9.34 351.25058 Mezlocillin 11.132 557.15192 PC (18:1/19:2) 10.798 820.58105 Phosphoethanolamine 1.231 125.00005 TMK 4.668 361.18546 6-(7-methyloctyl)-1H,3H,4H,6H-furo[3,4-c]furan-1-one 6.724 253.17722 5,6-dihydroxyindole 4.684 150.05528 7-(2-aminophenyl)heptanoic acid 7.241 222.14874 Monoolein 10.05 357.2999 5'-S-Methyl-5'-thioadenosine 5.092 298.09747 methyl 3,4,5-trihydroxycyclohex-1-ene-1-carboxylate 1.285 227.03334 Tyramine 4.996 138.09171 alpha-Benzylsuccinic acid 6.409 209.0808 PC (14:0e/12:0) 11.216 636.49658 QPK 1.376 186.61607 D-(+)-Proline 1.354 116.07072 ?-Aminobutyric acid (GABA) 1.409 104.07079 6,7,8-trimethoxy-3-phenyl-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one 5.541 323.10999 1-(6-hydroxy-4,7-dimethoxybenzo[b]furan-5-yl)ethan-1-one 9.681 237.07928 (2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside 4.707 350.2193 Prostaglandin G2 4.713 369.22528 CYM-5442 5.619 410.20798 TKK 6.506 376.25922 Dihomo-?-linolenic acid methyl ester 8.493 356.3161 N-Acetyl-L-histidine 1.379 198.08783 N6-Acetyl-L-lysine 1.396 189.12387 3-Hydroxylidocaine 5.082 251.17401 PC (16:0/17:2) 10.372 744.54761 tetranor-12(R)-HETE 8.173 249.1825 MAG (18:4) 7.276 351.2514 FLK 1.082 204.13449 C-8 Ceramide-1-phosphate 10.067 506.36053 L-Carnitine 1.259 162.11241 Indole-3-acrylic acid 5.149 188.07092 Daidzein 5.848 255.06544 PC (14:0e/16:2) 9.144 688.5213 1-Methylhistidine 1.197 170.09247 Methyl palmitate 6.504 271.26279 Ureidoisobutyric Acid 4.693 147.07674 Genistein 6.026 271.06018 Tetramethylpyrazine 5.928 137.1076 16-Heptadecyne-1,2,4-triol 8.792 307.22653 DL-Tryptophan 5.138 205.09766 Pro-Leu 1.396 229.15498 L-Histidine 1.209 156.07692 Hypoxanthine 2.863 137.04594 UDP-galactose 1.472 611.02734 N-Acetyl-aspartic acid 1.822 176.05557 N-(9-oxodecyl)acetamide 5.539 252.13478 Stearamide 10.644 284.2948 Cytosine 1.382 112.05082 D-Alanyl-D-alanine 1.345 161.09219 D-Serine 1.218 106.04993 NAD+ 1.385 664.11548 Cuminaldehyde 7.054 149.09613 PC (14:0e/3:0) 9.914 510.35547 5a-Dihydrotestosterone 8.797 291.23184 2-Hydroxycinnamic acid 2.204 165.05482 PNK 1.371 179.60822 Ergocalciferol 8.494 397.34616 Epoxomicin 7.863 555.37238 L-Glutathione oxidized 2.187 613.15979 5-Methyl-2'-deoxycytidine 1.393 242.11357 N,N-Dimethylsphingosine 7.691 328.32104 (5-L-Glutamyl)-L-Amino Acid 1.364 219.09776 a-Aspartylphenylalanine 5.187 281.11392 L-Alanyl-L-Lysine 1.083 218.1501 2-Amino-1,3-octadecanediol 7.375 302.30551 Gly-Val 2.931 175.10796 3-hydroxy-1,5-diphenylpentan-1-one 7.651 277.11978 PC (14:1e/4:0) 9.489 522.35559 6-Methylquinoline 5.138 144.08113 N-Acetylmethionine 5.249 192.06937 Choline 1.215 104.10709 18-ß-Glycyrrhetinic acid 6.957 471.35455 2-(1H-indol-3-yl)-3-[4-(trifluoromethyl)phenyl]acrylonitrile 6.637 313.09708 Kanosamine 1.426 162.07634 Homocysteic acid 1.349 184.02765 4-Methylumbelliferone hydrate 6.407 177.0546 PC (20:4e/4:0) 10.439 600.40271 1-Palmitoylglycerol 9.829 331.2843 N-Acetylornithine 1.59 175.10797 N-Acetyl-L-leucine 6.689 174.11267 SM (d18:1/16:1) 10.328 701.55896 Glycerol-3-phosphate 1.203 173.02112 PC (18:1e/14:0) 11.433 718.57434 Fmoc-L-Isoleucine 1.345 354.16922 Thromboxane B2 4.734 393.22006 PC (16:0/16:1) 10.309 732.55328 JNJ-1661010 1.373 366.13947 2-chloro-6-(1,4-thiazinan-4-yl)benzonitrile 6 261.02182 L-Hydroxylysine 1.085 163.10782 DL-Citrulline 1.274 176.10327 Adenosine 2.916 268.10413 PC (16:1/17:2) 10.303 742.53699 Beta-Muricholic acid 7.631 409.29648 2-Phenylacetamide 4.682 136.07591 H-gamma-glutamyl-glutamine 1.368 276.11923 Sulcatol 5.697 129.12737 RKK 5.092 431.30542 Bis(3,5,5-trimethylhexyl) phthalate 8.343 419.31567 Taurocholic acid 4.958 258.65244 DL-Norvaline 1.492 118.08635 2-{[(4,5-dimethoxy-2-nitrophenethyl)imino]methyl}phenol 7.161 331.13031 2,6-Dihydroxypurine 1.393 153.04085 Biotin 5.059 245.09241 Glu-Thr 1.374 249.10829 PC (16:1/16:1) 10.928 730.5376 L-Cystathionine 2.316 223.07448 Sphinganine 6.62 302.30533 Eicosapentaenoic acid ethyl ester 8.76 331.26334 PC (19:2/18:3) 11.502 794.56732 Ala-Gln 1.309 218.1136 8-Hydroxyguanosine 5.132 300.09314 PC (18:3e/18:5) 11.771 760.51868 5-Methylcytosine 1.382 126.06622 IMH 4.96 200.60312 PC (15:1/15:1) 11.247 702.50653 DL-Arginine 1.201 175.11905 Creatine 1.316 132.07684 4-(trifluoromethyl)nicotinic acid 1.257 192.0244 2-({2-oxo-2-[(2-oxo-3-azepanyl)amino]ethyl}sulfanyl)acetic acid 1.202 261.08817 N-Oleoyl Glycine 7.185 340.28421 NPK 5.048 358.21201 octadec-9-ynoic acid 9.651 263.23697 Oleoyl ethylamide 7.689 310.31049 Glucose-6-phosphate 1.269 261.03735 PC (18:2e/2:0) 9.774 548.37128 L-Tyrosine 2.201 182.08144 4-Ethylbenzaldehyde 7.054 135.08038 PC (17:0/18:2) 10.696 772.59161 2-(4,4-diphenyl-1-piperidinobuta-1,3-dienyl)phenyl acetate 5.578 406.21826 2-oxopiperidine-3-carbohydrazide 1.201 158.09256 trans-4-Phenyl-4-piperidinocyclohexanol 4.403 260.19708 Phe-Phe 5.435 313.15536 3'-Adenosine monophosphate (3'-AMP) 1.386 348.07071 1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide 6.632 153.06599 7-Hydroxy-3,4-dihydrocarbostyril 4.829 146.06044 PC (14:0e/2:0) 9.263 496.33981 HexCer-NS (d18:1/16:0) 10.998 700.57159 PC (14:0e/20:3) 10.312 742.5744 ?-L-Glutamyl-L-glutamic acid 1.38 277.10318 1-Methylguanosine 4.985 298.11536 2-Arachidonyl glycerol ether 10.332 365.30499 beta-Estradiol 17-Acetate 5.317 315.19394 PC (14:0e/18:2) 10.931 716.55798 L-lysine 1.098 147.11296 6-Hydroxymelatonin 4.875 249.12694 Guanosine monophosphate 1.664 364.06549 METABOLITES_END #END